diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/ST_T3_sa.py b/Cantera/IDT/IDT_SA/2BF_xmr_2043/ST_T3_sa.py new file mode 100755 index 0000000..0d551d8 --- /dev/null +++ b/Cantera/IDT/IDT_SA/2BF_xmr_2043/ST_T3_sa.py @@ -0,0 +1,326 @@ +import os +import shutil + +from arc.common import read_yaml_file +from t3 import T3 +from t3.simulate.cantera_IDT import (CanteraIDT, get_idt_per_phi_p_condition, + get_t_and_p_lists, + plot_idt_vs_temperature) +from t3.utils.fix_cantera import fix_cantera + +import re +import yaml +import arc.rmgdb as rmgdb +from arc.common import save_yaml_file +from 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 ! Epsilon & sigma estimated with Tc=727.01 K, Pc=21.96 bar (from Joback method) diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_1.png b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_1.png new file mode 100755 index 0000000..12102e4 Binary files /dev/null and b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_1.png differ diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_10.png b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_10.png new file mode 100755 index 0000000..19d4aed Binary files /dev/null and b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_10.png differ diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/images/OH(18)/1000/rxn_2.png 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b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_1800K_sa_top10.png new file mode 100755 index 0000000..8c3730c Binary files /dev/null and b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_1800K_sa_top10.png differ diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_850K_sa_top10.png b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_850K_sa_top10.png new file mode 100755 index 0000000..ed6f2db Binary files /dev/null and b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/plots/OH(18)_850K_sa_top10.png differ diff --git a/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/summary.yml b/Cantera/IDT/IDT_SA/2BF_xmr_2043/data/2BF_xmr_2043/iteration_1/summary.yml new file mode 100755 index 0000000..e613507 --- /dev/null +++ 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... 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+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 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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 + 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+Running a simulation using CanteraIDT... +sensitivity 0.0033164319904958064 +Running a simulation using CanteraIDT... +sensitivity 0.00125270632660965 +Running a simulation using CanteraIDT... +sensitivity 0.0014918388778794804 +Running a simulation using CanteraIDT... +sensitivity 0.0004536498125705717 +Running 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: 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0.0035007231617224955, 48: 0.0019984664449930883, 49: 0.0017353894516600338, 50: 0.0012071216325638533, 51: 5.430014007394534e-05, 52: 0.0006575942856546283, 53: 0.0018871615603494741, 54: 0.0026103469062590317, 55: -2.146562216564152e-05, 56: 0.0001591378024250018, 57: 0.0020244166515033463, 58: -0.00010226186863114103, 59: 3.919552315288468e-05, 60: 0.0007467552100192541, 61: 0.0011043628413601391, 62: 0.003798006834556304, 63: -0.00010910349376622812, 64: -5.3670187737575986e-05, 65: 0.0003612611997572697, 66: -3.296406682675436e-05, 67: 0.000269863195438193, 68: 0.0015818055408410947, 69: -0.00017034253304610574, 70: 0.0012154003573886748, 71: 0.002156794624734131, 72: 0.0005909503405779681, 73: 0.0010507495450391854, 74: 0.0005927901876537191, 75: 0.0026048027090802054, 76: -4.178973513092414e-06, 77: 0.0018974585960507254, 78: 0.0007029688667238091, 79: 0.0005563694204071615, 80: 0.0016854791988677605, 81: 0.001095705344969801, 82: 5.6786262553980545e-05, 83: 0.001395521565122565, 84: 0.00015558694814988056, 85: 0.0012271205342070683, 86: 0.00034497469327359327, 87: -0.00025492254723464696, 88: 0.0033164319904958064, 89: 0.00125270632660965, 90: 0.0014918388778794804, 91: 0.0004536498125705717, 92: 0.000837626365995534, 93: 9.86689297215771e-05, 94: -3.131365617066951e-05, 95: 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 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-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: -8.078119999417532e-07, 29: -1.8308919144680202e-06, 30: -9.011108527643392e-07, 31: -7.680343129341678e-07, 32: -2.004976081349664e-06, 33: -5.542459248473144e-07, 34: -2.471165158900027e-06, 35: 3.882728534752052e-06, 36: -6.0747193540479e-07, 37: -1.943274345520788e-07, 38: -4.4025114649971494e-07, 39: -2.232452143919617e-06, 40: -1.0884109338451241e-06, 41: -6.211317950646067e-07, 42: -5.364278974376066e-07, 43: -9.278159933454674e-08, 44: -7.806454508016401e-07, 45: -7.589581331630398e-07, 46: -1.2925472986970179e-06, 47: -7.562102131338249e-07, 48: -7.918328997324779e-07, 49: -5.141347393554334e-07, 50: -1.7725333823485767e-06, 51: 1.828218645723572e-08, 52: -2.1402473368385754e-06, 53: -1.1404736697899857e-06, 54: -1.7796981929216683e-06, 55: -2.6226035414226408e-06, 56: -1.4736508519589e-06, 57: -2.669907152156812e-07, 58: -7.56560365024899e-07, 59: -6.745257834178731e-07, 60: -6.293571707712203e-07, 61: -4.1427025941244914e-07, 62: 1.8224067870358384e-07, 63: -1.0215582345239979e-06, 64: -1.5540598861964405e-06, 65: -5.643091496119055e-07, 66: -1.1576138809613202e-06, 67: 6.84047367455221e-08, 68: 5.911575628573574e-07, 69: -2.5558605026307406e-06, 70: -1.266469704889398e-06, 71: -2.2698393772591513e-06, 72: -1.1581851000029055e-06, 73: -2.392196944917107e-07, 74: -1.2289395291211674e-06, 75: -5.412225439632694e-07, 76: -2.3105534626441824e-06, 77: -4.2062454481099994e-07, 78: 4.2200745089219506e-08, 79: -1.5768347860576296e-06, 80: 2.910400790622917e-08, 81: -1.763309174866946e-06, 82: -9.760524118991326e-07, 83: -7.735234631852027e-07, 84: -9.205225190709569e-07, 85: -7.225406830331599e-07, 86: 5.425503753409788e-07, 87: -7.205097160543059e-07, 88: -1.0937743169545233e-07, 89: -2.6037023593475337e-06, 90: -2.6141018222894592e-06, 91: -2.549662637370872e-07, 92: -2.577436279635002e-07, 93: -2.1079295254888304e-06, 94: -4.1617776637117376e-07, 95: -6.823974435485543e-08, 96: -5.397580958582154e-07}}, 'thermo': {}, 'time': [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 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CanteraIDT... +sensitivity 1.8380428247918913e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5020619869688547e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4924438399251768e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4249332038807593e-07 +Running a simulation using CanteraIDT... +sensitivity -1.969196080098173e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5342179086412985e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4638103239435027e-07 +Running a simulation using CanteraIDT... +sensitivity -3.820787877322113e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4703243015297776e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5509914908585983e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5507829856853122e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4864357438214347e-07 +Running a simulation using CanteraIDT... +sensitivity -1.588771913533879e-07 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-4.76511328000324e-07 +Running a simulation using CanteraIDT... +sensitivity -1.3025165704314828e-07 +Running a simulation using CanteraIDT... +sensitivity -1.552237218435388e-07 +Running a simulation using CanteraIDT... +sensitivity -1.5381300689846598e-07 +Running a simulation using CanteraIDT... +sensitivity -1.4737414855849667e-07 +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) 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..9420e47 --- /dev/null +++ b/Cantera/IDT/ShockTube.ipynb @@ -0,0 +1,224 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import shutil\n", + "\n", + "from arc.common import 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": null, + "metadata": {}, + "outputs": [], + "source": [ + "# %matplotlib inline\n", + "%load_ext autoreload\n", + "%autoreload 2" + ] + }, + { + "cell_type": "code", + "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": [ + "#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/')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "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": null, + "metadata": {}, + "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': 20.0,\n", + " 'termination_rate_ratio': 0.01},\n", + " ]\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", + " 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", + "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,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": "t3_env", + "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": "3.7.12" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Cantera/IDT/data/2BTHF_2017/input.yml b/Cantera/IDT/data/2BTHF_2017/input.yml new file mode 100755 index 0000000..0152095 --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/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 + + # 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 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!!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + TyorXUr6nUA= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + WR+i2VSsnz4= + ? !!python/tuple + - 1.5 + - 20.0 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + okry3YiGnkA= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + CoW3IvUemz4= + ? !!python/tuple + - 1.5 + - 20.0 + - !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + //////8Xn0A= + : !!python/object/apply:numpy.core.multiarray.scalar + - *id001 + - !!binary | + 41OTSbdZlz4= diff --git a/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chmech b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chmech new file mode 100644 index 0000000..42ff527 --- /dev/null +++ b/Cantera/IDT/data/2BTHF_2017/iteration_1/RMG/cantera/Base_2BTHF.chmech @@ -0,0 +1,2114 @@ +ELEMENTS +C H O N AR HE +END +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 +END +REACTIONS +H+O2<=>O+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 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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 +BTHFRX3+BTHFRX6O2<=>BTHFRX3O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX7O2<=>BTHFRX3O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX8O2<=>BTHFRX3O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX3+BTHFRX9O2<=>BTHFRX3O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX2O2<=>BTHFRX4O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX3O2<=>BTHFRX4O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX4O2<=>2BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX5O2<=>BTHFRX4O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX6O2<=>BTHFRX4O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX7O2<=>BTHFRX4O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX8O2<=>BTHFRX4O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX4+BTHFRX9O2<=>BTHFRX4O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX2O2<=>BTHFRX5O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX3O2<=>BTHFRX5O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX4O2<=>BTHFRX5O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX5O2<=>2BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX6O2<=>BTHFRX5O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX7O2<=>BTHFRX5O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX8O2<=>BTHFRX5O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX5+BTHFRX9O2<=>BTHFRX5O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX2O2<=>BTHFRX6O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX3O2<=>BTHFRX6O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX4O2<=>BTHFRX6O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX5O2<=>BTHFRX6O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX6O2<=>2BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX7O2<=>BTHFRX6O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX8O2<=>BTHFRX6O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX6+BTHFRX9O2<=>BTHFRX6O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX2O2<=>BTHFRX7O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX3O2<=>BTHFRX7O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX4O2<=>BTHFRX7O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX5O2<=>BTHFRX7O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX6O2<=>BTHFRX7O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX7O2<=>2BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX8O2<=>BTHFRX7O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX7+BTHFRX9O2<=>BTHFRX7O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX2O2<=>BTHFRX8O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX3O2<=>BTHFRX8O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX4O2<=>BTHFRX8O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX5O2<=>BTHFRX8O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX6O2<=>BTHFRX8O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX7O2<=>BTHFRX8O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX8O2<=>2BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX8+BTHFRX9O2<=>BTHFRX8O+BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX2O2<=>BTHFRX9O+BTHFRX2O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX3O2<=>BTHFRX9O+BTHFRX3O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX4O2<=>BTHFRX9O+BTHFRX4O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX5O2<=>BTHFRX9O+BTHFRX5O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX6O2<=>BTHFRX9O+BTHFRX6O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX7O2<=>BTHFRX9O+BTHFRX7O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX8O2<=>BTHFRX9O+BTHFRX8O 7.000e+12 0.000 -1000.00 +BTHFRX9+BTHFRX9O2<=>2BTHFRX9O 7.000e+12 0.000 -1000.00 +BTHFRX2+HO2<=>BTHFRX2O+OH 1.227e+13 0.000 -1000.00 +BTHFRX3+HO2<=>BTHFRX3O+OH 1.227e+13 0.000 -1000.00 +BTHFRX4+HO2<=>BTHFRX4O+OH 1.227e+13 0.000 -1000.00 +BTHFRX5+HO2<=>BTHFRX5O+OH 1.227e+13 0.000 -1000.00 +BTHFRX6+HO2<=>BTHFRX6O+OH 1.227e+13 0.000 -1000.00 +BTHFRX7+HO2<=>BTHFRX7O+OH 1.227e+13 0.000 -1000.00 +BTHFRX8+HO2<=>BTHFRX8O+OH 1.227e+13 0.000 -1000.00 +BTHFRX9+HO2<=>BTHFRX9O+OH 1.227e+13 0.000 -1000.00 +BTHFRX2+CH3O2<=>BTHFRX2O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX3+CH3O2<=>BTHFRX3O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX4+CH3O2<=>BTHFRX4O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX5+CH3O2<=>BTHFRX5O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX6+CH3O2<=>BTHFRX6O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX7+CH3O2<=>BTHFRX7O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX8+CH3O2<=>BTHFRX8O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX9+CH3O2<=>BTHFRX9O+CH3O 7.000e+12 0.000 -1000.00 +BTHFRX2O2<=>BTHFX2OOHX6 3.012e+07 1.400 30659.89 +BTHFRX7O2<=>BTHFX7OOHX6 3.012e+07 1.400 30659.89 +BTHFRX2O2<=>BTHFX2OOHX3 3.012e+07 1.400 28659.89 +BTHFRX3O2<=>BTHFX3OOHX4 3.012e+07 1.400 28659.89 +BTHFRX4O2<=>BTHFX4OOHX3 3.012e+07 1.400 28659.89 +BTHFRX5O2<=>BTHFX5OOHX4 3.012e+07 1.400 28659.89 +BTHFRX6O2<=>BTHFX6OOHX7 3.012e+07 1.400 28659.89 +BTHFRX7O2<=>BTHFX7OOHX8 3.012e+07 1.400 28659.89 +BTHFRX8O2<=>BTHFX8OOHX7 3.012e+07 1.400 28659.89 +BTHFRX9O2<=>BTHFX9OOHX8 3.012e+07 1.400 28659.89 +BTHFRX4O2<=>BTHFX4OOHX5 3.012e+07 1.400 26659.89 +BTHFRX3O2<=>BTHFX3OOHX2 5.629e+10 0.330 24700.05 +BTHFRX6O2<=>BTHFX6OOHX2 5.629e+10 0.330 24700.05 +BTHFRX7O2<=>BTHFX7OOHX9 1.704e+09 0.780 21849.90 +BTHFRX3O2<=>BTHFX3OOHX6 1.002e+11 0.130 21469.89 +BTHFRX8O2<=>BTHFX8OOHX6 1.002e+11 0.130 21469.89 +BTHFRX2O2<=>BTHFX2OOHX4 1.002e+11 0.130 19469.89 +BTHFRX2O2<=>BTHFX2OOHX7 1.002e+11 0.130 19469.89 +BTHFRX5O2<=>BTHFX5OOHX3 1.002e+11 0.130 19469.89 +BTHFRX6O2<=>BTHFX6OOHX8 1.002e+11 0.130 19469.89 +BTHFRX6O2<=>BTHFX6OOHX3 1.002e+11 0.130 19469.89 +BTHFRX9O2<=>BTHFX9OOHX7 1.002e+11 0.130 19469.89 +BTHFRX2O2<=>BTHFX2OOHX5 1.002e+11 0.130 17469.89 +BTHFRX3O2<=>BTHFX3OOHX5 1.002e+11 0.130 17469.89 +BTHFRX4O2<=>BTHFX4OOHX2 1.819e+07 1.190 13000.00 +BTHFRX5O2<=>BTHFX5OOHX2 1.819e+07 1.190 13000.00 +BTHFRX7O2<=>BTHFX7OOHX2 1.819e+07 1.190 13000.00 +BTHFRX6O2<=>BTHFX6OOHX9 6.189e+07 1.000 21070.03 +BTHFRX4O2<=>BTHFX4OOHX6 6.158e+08 0.510 19599.90 +BTHFRX9O2<=>BTHFX9OOHX6 6.158e+08 0.510 19599.90 +BTHFRX2O2<=>BTHFX2OOHX8 6.158e+08 0.510 17599.90 +BTHFRX3O2<=>BTHFX3OOHX7 6.158e+08 0.510 17599.90 +BTHFRX5O2<=>BTHFX5OOHX6 6.158e+08 0.510 17599.90 +BTHFRX6O2<=>BTHFX6OOHX4 6.158e+08 0.510 17599.90 +BTHFRX7O2<=>BTHFX7OOHX3 6.158e+08 0.510 17599.90 +BTHFRX6O2<=>BTHFX6OOHX5 6.158e+08 0.510 15599.90 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1.330e+10 0.930 29799.95 +BTHFRX7O2<=>CYCCCCGOGCCDCC+HO2 1.330e+10 0.930 29799.95 +BTHFRX8O2<=>CYCCCCGOGCCDCC+HO2 1.330e+10 0.930 29799.95 +BTHFRX8O2<=>CYCCCCGOGCCCDC+HO2 1.995e+10 0.930 29799.95 +BTHFRX9O2<=>CYCCCCGOGCCCDC+HO2 1.330e+10 0.930 29799.95 +BTHFRX2O2+HO2<=>BTHFRX2O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX3O2+HO2<=>BTHFRX3O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX4O2+HO2<=>BTHFRX4O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX5O2+HO2<=>BTHFRX5O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX6O2+HO2<=>BTHFRX6O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX7O2+HO2<=>BTHFRX7O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX8O2+HO2<=>BTHFRX8O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX9O2+HO2<=>BTHFRX9O2H+O2 1.750e+10 0.000 -3275.10 +BTHFRX2O2+H2O2<=>BTHFRX3O2H+HO2 2.400e+12 0.000 10000.00 +BTHFRX3O2+H2O2<=>BTHFRX3O2H+HO2 2.400e+12 0.000 10000.00 +BTHFRX4O2+H2O2<=>BTHFRX4O2H+HO2 2.400e+12 0.000 10000.00 +BTHFRX5O2+H2O2<=>BTHFRX5O2H+HO2 2.400e+12 0.000 10000.00 +BTHFRX6O2+H2O2<=>BTHFRX6O2H+HO2 2.400e+12 0.000 10000.00 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+BTHFRX2O2+BTHFRX7O2=>BTHFRX2O+BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX2O2+BTHFRX8O2=>BTHFRX2O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX2O2+BTHFRX9O2=>BTHFRX2O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX3O2=>2BTHFRX3O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX4O2=>BTHFRX3O+BTHFRX4O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX5O2=>BTHFRX3O+BTHFRX5O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX6O2=>BTHFRX3O+BTHFRX6O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX7O2=>BTHFRX3O+BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX8O2=>BTHFRX3O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +BTHFRX3O2+BTHFRX9O2=>BTHFRX3O+BTHFRX9O+O2 1.400e+16 -1.610 1859.94 +2BTHFRX4O2=>2BTHFRX4O+O2 1.400e+16 -1.610 1859.94 +BTHFRX4O2+BTHFRX5O2=>BTHFRX4O+BTHFRX5O+O2 1.400e+16 -1.610 1859.94 +BTHFRX4O2+BTHFRX6O2=>BTHFRX4O+BTHFRX6O+O2 1.400e+16 -1.610 1859.94 +BTHFRX4O2+BTHFRX7O2=>BTHFRX4O+BTHFRX7O+O2 1.400e+16 -1.610 1859.94 +BTHFRX4O2+BTHFRX8O2=>BTHFRX4O+BTHFRX8O+O2 1.400e+16 -1.610 1859.94 +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 1.40824040E-03-3.96322200E-06 3 + 5.64151500E-09-2.44485400E-12-1.02089990E+03 3.95037200E+00 4 +H 000000H 1 G 300.00 5000.00 1000.00 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +O2 000000O 2 G 300.00 5000.00 1000.00 1 + 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 +-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 +-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 +O 000000O 1 G 300.00 5000.00 1000.00 1 + 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 + 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 +-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 +OH 000000H 1O 1 G 300.00 5000.00 1000.00 1 + 2.86472886E+00 1.05650448E-03-2.59082758E-07 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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, -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] + 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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, 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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: 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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' + transport: + model: gas + geometry: atom + well-depth: 703.211 + diameter: 6.576 +- 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' + transport: + model: gas + geometry: atom + well-depth: 703.211 + diameter: 6.576 +- 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' + transport: + model: gas + geometry: atom + well-depth: 782.027 + diameter: 6.986 +- 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' + transport: + model: gas + geometry: atom + well-depth: 782.027 + diameter: 6.986 +- 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' + transport: + model: gas + geometry: atom + well-depth: 740.892 + diameter: 6.774 +- 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' + transport: + model: gas + geometry: atom + well-depth: 740.892 + diameter: 6.774 +- 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' + transport: + model: gas + geometry: atom + well-depth: 444.047 + diameter: 5.062 +- 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' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- 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' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- 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' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- 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' + transport: + model: gas + geometry: atom + well-depth: 700.625 + diameter: 6.562 +- 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' + 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, + -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' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 +- 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' + transport: + model: gas + geometry: atom + well-depth: 655.895 + diameter: 6.32 +- 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' + 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}