diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index 97f1d84478c..02edef5e8a5 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -752,42 +752,52 @@ def reconstruct_kinetics_from_source(self, reaction, source, fix_barrier_height= else: kinetics = training_entry.data elif 'Rate Rules' in source: - source_dict = source['Rate Rules'][1] rules = source_dict['rules'] training = source_dict['training'] degeneracy = source_dict['degeneracy'] - log_a = 0 - n = 0 - alpha = 0 - E0 = 0 - for rule_entry, weight in rules: - log_a += np.log10(rule_entry.data.A.value_si) * weight - n += rule_entry.data.n.value_si * weight - alpha += rule_entry.data.alpha.value_si * weight - E0 += rule_entry.data.E0.value_si * weight - for rule_entry, training_entry, weight in training: - log_a += np.log10(rule_entry.data.A.value_si) * weight - n += rule_entry.data.n.value_si * weight - alpha += rule_entry.data.alpha.value_si * weight - E0 += rule_entry.data.E0.value_si * weight - - a_units = rule_entry.data.A.units - if a_units == 'cm^3/(mol*s)' or a_units == 'cm^3/(molecule*s)' or a_units == 'm^3/(molecule*s)': - a_units = 'm^3/(mol*s)' - elif a_units == 'cm^6/(mol^2*s)' or a_units == 'cm^6/(molecule^2*s)' or a_units == 'm^6/(molecule^2*s)': - a_units = 'm^6/(mol^2*s)' - elif a_units == 's^-1' or a_units == 'm^3/(mol*s)' or a_units == 'm^6/(mol^2*s)': - pass - else: - raise ValueError('Invalid units {0} for averaging kinetics.'.format(a_units)) - kinetics = ArrheniusEP( - A=(degeneracy * 10 ** log_a, a_units), - n=n, - alpha=alpha, - E0=(E0 * 0.001, "kJ/mol"), - ) + if rules and isinstance(rules[0][0].data, ArrheniusBM): + # This is a rate rule with ArrheniusBM kinetics + assert len(rules) == 1, "There should only be one rate rule for ArrheniusBM kinetics in the autogenerated trees" + kinetics = ArrheniusBM( # have to create a new object to avoid modifying the original when we multiply by degeneracy + A=rules[0][0].data.A, + n=rules[0][0].data.n, + w0=rules[0][0].data.w0, + E0=rules[0][0].data.E0, + ) + kinetics.A.value_si *= degeneracy + else: # ArrheniusEP kinetics + log_a = 0 + n = 0 + alpha = 0 + E0 = 0 + for rule_entry, weight in rules: + log_a += np.log10(rule_entry.data.A.value_si) * weight + n += rule_entry.data.n.value_si * weight + alpha += rule_entry.data.alpha.value_si * weight + E0 += rule_entry.data.E0.value_si * weight + for rule_entry, training_entry, weight in training: + log_a += np.log10(rule_entry.data.A.value_si) * weight + n += rule_entry.data.n.value_si * weight + alpha += rule_entry.data.alpha.value_si * weight + E0 += rule_entry.data.E0.value_si * weight + a_units = rule_entry.data.A.units + if a_units == 'cm^3/(mol*s)' or a_units == 'cm^3/(molecule*s)' or a_units == 'm^3/(molecule*s)': + a_units = 'm^3/(mol*s)' + elif a_units == 'cm^6/(mol^2*s)' or a_units == 'cm^6/(molecule^2*s)' or a_units == 'm^6/(molecule^2*s)': + a_units = 'm^6/(mol^2*s)' + elif a_units == 's^-1' or a_units == 'm^3/(mol*s)' or a_units == 'm^6/(mol^2*s)': + pass + else: + raise ValueError('Invalid units {0} for averaging kinetics.'.format(a_units)) + + kinetics = ArrheniusEP( + A=(degeneracy * 10 ** log_a, a_units), + n=n, + alpha=alpha, + E0=(E0 * 0.001, "kJ/mol"), + ) else: raise ValueError("Source data must be either 'Library', 'PDep','Training', or 'Rate Rules'.") diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 6606dea06b9..102c5f13ff5 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -4442,24 +4442,29 @@ def extract_source_from_comments(self, reaction): """ lines = reaction.kinetics.comment.split('\n') - exact = False + exact_rule = False template = None rules = None training_entries = None degeneracy = 1 - regex = r"\[(.*)\]" # only hit outermost brackets + training_reaction_pattern = r'Matched reaction\s*(\d+).*in.*training' + degeneracy_pattern = r'Multiplied by reaction path degeneracy\s*(\d+)' + for line in lines: - if line.startswith('Matched'): + training_matches = re.search(training_reaction_pattern, line) + degeneracy_matches = re.search(degeneracy_pattern, line) + + if training_matches is not None: # Source of the kinetics is from training reaction - training_reaction_index = int(line.split()[2]) + training_reaction_index = int(training_matches.group(1)) depository = self.get_training_depository() training_entry = depository.entries[training_reaction_index] # Perform sanity check that the training reaction's label matches that of the comments if training_entry.label not in line: - raise AssertionError('Reaction {0} uses kinetics from training reaction {1} ' - 'but does not match the training reaction {1} from the ' - '{2} family.'.format(reaction, training_reaction_index, self.label)) + raise AssertionError(f'Reaction {reaction} uses kinetics from training reaction {training_reaction_index} ' + f'but does not match the training reaction {training_reaction_index} from the ' + f'{self.label} family.') # Sometimes the matched kinetics could be in the reverse direction..... if reaction.is_isomorphic(training_entry.item, either_direction=False, save_order=self.save_order): @@ -4468,34 +4473,34 @@ def extract_source_from_comments(self, reaction): reverse = True return True, [self.label, training_entry, reverse] - elif line.startswith('Exact match'): - exact = True - elif line.startswith('Estimated'): - pass - elif line.startswith('Multiplied by'): - degeneracy = float(line.split()[-1]) + if 'Exact match found for rate rule' in line: + exact_rule = True + if degeneracy_matches is not None: + degeneracy = float(degeneracy_matches.group(1)) # Extract the rate rule information full_comment_string = reaction.kinetics.comment.replace('\n', ' ') - + autogen_node_search_pattern = r'Estimated from node (.*)' # The rate rule string is right after the phrase 'for rate rule' - rate_rule_string = full_comment_string.split("for rate rule", 1)[1].strip() - - if rate_rule_string[0] == '[': - # Get the contents of the capture group in the regex - # Remove any spaces which may be left over as a result of a line break - template_label = re.split(regex, rate_rule_string)[1].replace(' ', '') + template_pattern = r"for rate rule \[(.*)\]" # only hit outermost brackets + autogen_node_matches = re.search(autogen_node_search_pattern, full_comment_string) + template_matches = re.search(template_pattern, full_comment_string) + if autogen_node_matches is not None: # autogenerated trees + template_str = autogen_node_matches.group(1).split('Multiplied by reaction path degeneracy')[0].strip() + tokens = template_str.split() + if len(tokens) == 2: # The node was probably split because wordwrap was turned off + assert len(template_str) > 115, 'The node name is too short to have been broken up by the chemkin writer' + template_str = ''.join(tokens) + elif len(tokens) > 2: # warn the user the node is probably wrong + raise ValueError(f'The node name {template_str} has multiple spaces and cannot be parsed for reaction {reaction}.') + template = self.retrieve_template([template_str]) + elif template_matches is not None: # hand-built trees + template_label = template_matches.group(1) + template = self.retrieve_template(template_label.split(';')) else: - # If this has the line 'From training reaction # for rate rule node1;node2' - template_label = rate_rule_string.split()[0] - - template = self.retrieve_template(template_label.split(';')) + raise ValueError(f'Could not find rate rule in comments for reaction {reaction}.') rules, training_entries = self.get_sources_for_template(template) - - if not template: - raise ValueError('Could not extract kinetics source from comments for reaction {}.'.format(reaction)) - - source_dict = {'template': template, 'degeneracy': degeneracy, 'exact': exact, + source_dict = {'template': template, 'degeneracy': degeneracy, 'exact': exact_rule, 'rules': rules, 'training': training_entries} # Source of the kinetics is from rate rules diff --git a/test/rmgpy/data/kinetics/kineticsTest.py b/test/rmgpy/data/kinetics/kineticsTest.py index 5ad21ba447c..36f21e10856 100644 --- a/test/rmgpy/data/kinetics/kineticsTest.py +++ b/test/rmgpy/data/kinetics/kineticsTest.py @@ -607,8 +607,6 @@ def test_degeneracy_same_reactant_different_resonance_structure(self): reaction_list = self.assert_correct_reaction_degeneracy(reactants, correct_rxn_num, correct_degeneracy, family_label, products) - assert set(reaction_list[0].template) == {"C_rad/H2/Cd", "Cmethyl_Csrad/H/Cd"} - def test_degeneracy_multiple_ts_different_template(self): """Test that reactions from different transition states are marked as duplicates.""" family_label = "intra_H_migration" @@ -671,6 +669,7 @@ def test_parse_kinetics(self): for reaction in reactions: sources.append(self.database.kinetics.extract_source_from_comments(reaction)) + # ------------------------------------------------------------------- # # Source 0 comes from a kinetics library assert "Library" in sources[0] assert sources[0]["Library"] == "GRI-Mech3.0" @@ -681,13 +680,14 @@ def test_parse_kinetics(self): assert round(abs(reactions[0].kinetics.A.value_si - A), 7) == 0 assert round(abs(reactions[0].kinetics.n.value_si - n), 7) == 0 + # ------------------------------------------------------------------- # # Source 1 comes from a single exact match to a rate rule assert "Rate Rules" in sources[1] - assert sources[1]["Rate Rules"][0] == "Disproportionation" + assert sources[1]["Rate Rules"][0] == "H_Abstraction" rules = sources[1]["Rate Rules"][1]["rules"] assert len(rules) == 1 - assert rules[0][0].label == "O_pri_rad;Cmethyl_Csrad" + assert rules[0][0].label == "C/H3/Cs;C_methyl" reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[1], sources[1], fix_barrier_height=True) A = reconstructed_kinetics.A.value_si @@ -695,38 +695,26 @@ def test_parse_kinetics(self): assert round(abs(reactions[1].kinetics.A.value_si - A), 7) == 0 assert round(abs(reactions[1].kinetics.n.value_si - n), 7) == 0 - # Source 2 comes from an averaged rate rule that even contains a rate rule from a training reaction + # ------------------------------------------------------------------- # + # Source 2 comes from an averaged rate rule: the node exists in the tree but all the data comes from an average of other leaves assert "Rate Rules" in sources[2] - assert sources[2]["Rate Rules"][0] == "Disproportionation" - expected_rules = [ - "O2b;O_Csrad", - "O_atom_triplet;O_Csrad", - "CH2_triplet;O_Csrad", - "O_pri_rad;O_Csrad", - "O_rad/NonDeC;O_Csrad", - "O_rad/NonDeO;O_Csrad", - "Cd_pri_rad;O_Csrad", - "CO_pri_rad;O_Csrad", - "C_methyl;O_Csrad", - "C_rad/H2/Cs;O_Csrad", - "C_rad/H2/Cd;O_Csrad", - "C_rad/H2/O;O_Csrad", - "C_rad/H/NonDeC;O_Csrad", - "C_rad/Cs3;O_Csrad", - "H_rad;O_Csrad", + assert sources[2]["Rate Rules"][0] == "H_Abstraction" + expected_rules = [] + expected_training = [ + "C/H3/Cs\H3;C_rad/H2/Cs\H3", + "C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O", ] - rules = sources[2]["Rate Rules"][1]["rules"] training = sources[2]["Rate Rules"][1]["training"] - - actual_rule_labels = [rule.label for rule, weight in rules] + actual_training_labels = [template.label for template, train, weight in training] assert len(rules) == len(expected_rules) - for rule in expected_rules: - assert rule in actual_rule_labels - - assert len(training) == 1 - assert training[0][1].index == 0 # Assert that the index of that training reaction is 1 + assert len(training) == len(expected_training) + for train in expected_training: + assert train in actual_training_labels + assert len(training) == 2 + assert training[0][1].index == 3024 # checking the indices on the training reactions + assert training[1][1].index == 20 reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[2], sources[2], fix_barrier_height=True) A = reconstructed_kinetics.A.value_si @@ -736,24 +724,125 @@ def test_parse_kinetics(self): assert round(abs(reactions[2].kinetics.A.value_si - A), 7) == 0 assert round(abs(reactions[2].kinetics.n.value_si - n), 7) == 0 - # Source 3 comes from a training reaction match - assert "Training" in sources[3] - family_label = sources[3]["Training"][0] - training_rxn = sources[3]["Training"][1] + # ------------------------------------------------------------------- # + # Source 3 comes from an average of templates - we had to fall up to parent nodes on both subtrees and then the results are averaged together + assert "Rate Rules" in sources[3] + assert sources[3]["Rate Rules"][0] == "H_Abstraction" + expected_rules = [] + expected_training = [ + "C/H3/Cs\H3;Cd_Cd\H2_pri_rad", + "C/H3/Cs\H2\Cs|O;Cd_Cd\H2_rad/Cs", + ] + rules = sources[3]["Rate Rules"][1]["rules"] + training = sources[3]["Rate Rules"][1]["training"] + actual_training_labels = [template.label for template, train, weight in training] - assert family_label == "Disproportionation" - assert training_rxn.label == "C2H + CH3O <=> C2H2 + CH2O" + assert len(rules) == len(expected_rules) + assert len(training) == len(expected_training) + for train in expected_training: + assert train in actual_training_labels + assert len(training) == 2 + assert training[0][1].index == 774 # checking the indices on the training reactions + assert training[1][1].index == 421 reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[3], sources[3], fix_barrier_height=True) A = reconstructed_kinetics.A.value_si n = reconstructed_kinetics.n.value_si + A = round(A, -int(np.floor(np.log10(abs(A)))) + 3) # Do some rounding since chemkin format kinetics are rounded + n = round(n, 3) assert round(abs(reactions[3].kinetics.A.value_si - A), 7) == 0 assert round(abs(reactions[3].kinetics.n.value_si - n), 7) == 0 - # Source 3 comes from a pdep reaction - assert "PDep" in sources[4] - assert sources[4]["PDep"] == 7 + # ------------------------------------------------------------------- # + # Source 4 comes from a template using data averaged from other nodes + assert "Rate Rules" in sources[4] + assert sources[4]["Rate Rules"][0] == "H_Abstraction" + expected_rules = [] + expected_training = [ + "C/H3/Cs\H2\O;C_methyl", + ] + rules = sources[4]["Rate Rules"][1]["rules"] + training = sources[4]["Rate Rules"][1]["training"] + actual_training_labels = [template.label for template, train, weight in training] + + assert len(rules) == len(expected_rules) + assert len(training) == len(expected_training) + for train in expected_training: + assert train in actual_training_labels + assert len(training) == 1 + assert training[0][1].index == 232 # checking the indices on the training reactions + + reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[4], sources[4], fix_barrier_height=True) + A = reconstructed_kinetics.A.value_si + n = reconstructed_kinetics.n.value_si + A = round(A, -int(np.floor(np.log10(abs(A)))) + 3) # Do some rounding since chemkin format kinetics are rounded + n = round(n, 3) + assert round(abs(reactions[4].kinetics.A.value_si - A), 7) == 0 + assert round(abs(reactions[4].kinetics.n.value_si - n), 7) == 0 + + # ------------------------------------------------------------------- # + # Source 5 comes from a training reaction match in a hand-built tree + assert "Training" in sources[5] + family_label = sources[5]["Training"][0] + training_rxn = sources[5]["Training"][1] + assert family_label == "H_Abstraction" + assert training_rxn.label == "C2H6 + CH3_r3 <=> C2H5b + CH4" + + reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[5], sources[5], fix_barrier_height=True) + A = reconstructed_kinetics.A.value_si + n = reconstructed_kinetics.n.value_si + assert round(abs(reactions[5].kinetics.A.value_si - A), 7) == 0 + assert round(abs(reactions[5].kinetics.n.value_si - n), 7) == 0 + + # ------------------------------------------------------------------- # + # Source 6 comes from a PDEP Reaction + assert "PDep" in sources[6] + assert sources[6]["PDep"] == 7 + + # ------------------------------------------------------------------- # + # Source 7 comes from a node on an autogenerated tree + assert "Rate Rules" in sources[7] + family_label = sources[7]["Rate Rules"][0] + training_rxn = sources[7]["Rate Rules"][1] + + assert family_label == "Disproportionation" + + template_str = sources[7]["Rate Rules"][1]["template"][0].label + assert template_str == "Root_Ext-2R!H-R_2R!H->C_4R->C" + + reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[7], sources[7], fix_barrier_height=True) + A = reconstructed_kinetics.A.value_si + n = reconstructed_kinetics.n.value_si + assert round(abs(reactions[7].kinetics.A.value_si - A), 7) == 0 + assert round(abs(reactions[7].kinetics.n.value_si - n), 7) == 0 + + # ------------------------------------------------------------------- # + # Source 8 comes from a node on an autogenerated tree, but it's been broken up by the chemkin writer + assert "Rate Rules" in sources[8] + assert sources[8]["Rate Rules"][0] == "Disproportionation" + + template_str = sources[8]["Rate Rules"][1]["template"][0].label + assert template_str == "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C" + + reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[8], sources[8], fix_barrier_height=True) + A = reconstructed_kinetics.A.value_si + n = reconstructed_kinetics.n.value_si + assert round(abs(reactions[8].kinetics.A.value_si - A), 7) == 0 + assert round(abs(reactions[8].kinetics.n.value_si - n), 7) == 0 + + # ------------------------------------------------------------------- # + # Source 9 comes from a training reaction in an autogenerated tree + assert "Training" in sources[9] + assert sources[9]["Training"][0] == "Disproportionation" + training_rxn = sources[9]["Training"][1] + assert training_rxn.label == "CH3_r1 + C2H5 <=> CH4 + C2H4" + + reconstructed_kinetics = self.database.kinetics.reconstruct_kinetics_from_source(reactions[9], sources[9], fix_barrier_height=True) + A = reconstructed_kinetics.A.value_si + n = reconstructed_kinetics.n.value_si + assert round(abs(reactions[9].kinetics.A.value_si - A), 7) == 0 + assert round(abs(reactions[9].kinetics.n.value_si - n), 7) == 0 class TestKinetics: @classmethod diff --git a/test/rmgpy/test_data/parsing_data/chem_annotated.inp b/test/rmgpy/test_data/parsing_data/chem_annotated.inp index 032bf88e941..dbeb771e6f7 100644 --- a/test/rmgpy/test_data/parsing_data/chem_annotated.inp +++ b/test/rmgpy/test_data/parsing_data/chem_annotated.inp @@ -15,6 +15,17 @@ SPECIES C2H4(26) ! C2H4(26) C2H5(27) ! C2H5(27) H2O(28) ! H2O(28) + CH3 ! CH3 + PC3H7 ! PC3H7 + CH4 ! CH4 + CH2CH2CH2 ! CH2CH2CH2 + C2H6 ! C2H6 + C3H8 ! C3H8 + C2H3 ! C2H3 + CH3CHCH3 ! CH3CHCH3 + C3H6(28) ! C3H6(28) + C3H5(41) ! C3H5(41) + C3H5(43) ! C3H5(43) END @@ -107,6 +118,72 @@ H2O(28) H 2 O 1 G100.000 5000.000 1130.24 1 -2.99586136E+04 5.91040889E+00 4.05763556E+00-7.87932752E-04 2.90876476E-06 3 -1.47517649E-09 2.12838250E-13-3.02815866E+04-3.11363065E-01 4 +! Thermo library: primaryThermoLibrary + radical(CH3) +CH3 C 1H 3 G 100.000 5000.000 1337.64 1 + 3.54147394E+00 4.76784329E-03-1.82147095E-06 3.28873633E-10-2.22543257E-14 2 + 1.62239499E+04 1.66025502E+00 3.91546648E+00 1.84155497E-03 3.48738324E-06 3 +-3.32744005E-09 8.49944740E-13 1.62856394E+04 3.51745642E-01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +PC3H7 C 3H 7 G 100.000 5000.000 995.41 1 + 5.69425846E+00 1.96034275E-02-7.42054677E-06 1.35884144E-09-9.56224739E-14 2 + 8.87586985E+03-4.32860988E+00 3.09192579E+00 1.32170942E-02 2.75853025E-05 3 +-3.90856018E-08 1.43316390E-11 1.02284112E+04 1.24057417E+01 4 + +! Thermo library: primaryThermoLibrary +CH4 C 1H 4 G 100.000 5000.000 1084.12 1 + 9.08278561E-01 1.14540647E-02-4.57172635E-06 8.29188900E-10-5.66312625E-14 2 +-9.71998006E+03 1.39930217E+01 4.20541301E+00-5.35554796E-03 2.51122401E-05 3 +-2.13761779E-08 5.97519672E-12-1.01619432E+04-9.21271252E-01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + radical(RCCJ) +CH2CH2CH2 C 3H 6 G 100.000 5000.000 1011.02 1 + 5.48777903E+00 1.73101649E-02-6.65298241E-06 1.21646849E-09-8.50351905E-14 2 + 3.37851681E+04-1.24834812E+00 3.13020111E+00 1.39357355E-02 1.71988962E-05 3 +-2.69382253E-08 9.94977071E-12 3.49110468E+04 1.33619097E+01 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +C2H6 C 2H 6 G 100.000 5000.000 954.52 1 + 4.58991754E+00 1.41506257E-02-4.75953511E-06 8.60273706E-10-6.21699491E-14 2 +-1.27218011E+04-3.61787544E+00 3.78030961E+00-3.24231866E-03 5.52369186E-05 3 +-6.38565719E-08 2.28630182E-11-1.16203398E+04 5.21042591E+00 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C3H8 C 3H 8 G 100.000 5000.000 986.58 1 + 5.91325471E+00 2.18760989E-02-8.17651824E-06 1.49852409E-09-1.05989597E-13 2 +-1.60389167E+04-8.86606931E+00 3.05254249E+00 1.25102229E-02 3.79376138E-05 3 +-5.12008688E-08 1.87059120E-11-1.44541758E+04 1.00673297E+01 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ) +C2H3 C 2H 5 G 100.000 5000.000 900.33 1 + 5.15637174E+00 9.43093847E-03-1.81929018E-06 2.21154935E-10-1.43446970E-14 2 + 1.20640172E+04-2.91189784E+00 3.82177470E+00-3.43283353E-03 5.09227965E-05 3 +-6.20169997E-08 2.37053876E-11 1.30660155E+04 7.61665027E+00 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJC) +CH3CHCH3 C 3H 7 G 100.000 5000.000 1100.30 1 + 3.65557541E+00 2.30584417E-02-9.41371372E-06 1.73592452E-09-1.20102267E-13 2 + 8.11022490E+03 6.48192595E+00 3.21174698E+00 1.31075154E-02 1.99173550E-05 3 +-2.55877559E-08 8.25847355E-12 8.90792321E+03 1.18466459E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C3H6(28) C 3H 6 G 100.000 5000.000 988.01 1 + 5.41216484E+00 1.72863881E-02-6.51346939E-06 1.20319805E-09-8.55900632E-14 2 +-5.03227589E+02-4.80221171E+00 3.30974061E+00 8.27528424E-03 3.37704020E-05 3 +-4.39292610E-08 1.58765570E-11 7.67476915E+02 9.64360494E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) +C3H5(41) C 3H 5 G 100.000 5000.000 952.00 1 + 7.55723004E+00 1.14809767E-02-3.63944718E-06 6.63565726E-10-4.95302876E-14 2 + 1.71132508E+04-1.66628029E+01 3.31927862E+00 5.66515255E-03 4.27438657E-05 3 +-5.78817310E-08 2.21692287E-11 1.89906181E+04 9.19654133E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) +C3H5(43) C 3H 5 G 100.000 5000.000 997.88 1 + 5.66476488E+00 1.44325185E-02-5.46732691E-06 1.00156654E-09-7.04849453E-14 2 + 2.93870628E+04-4.48542547E+00 3.23406836E+00 1.18209872E-02 1.70300218E-05 3 +-2.64359176E-08 9.91187847E-12 3.04873071E+04 1.03183254E+01 4 + END @@ -118,29 +195,50 @@ REACTIONS KCAL/MOLE MOLES ! Flux pairs: H2O2(8), HO2(6); O(2), OH(5); O(2)+H2O2(8)=OH(5)+HO2(6) 9.630e+06 2.000 4.000 -! Reaction index: Chemkin #2; RMG #211 -! Template reaction: Disproportionation -! Flux pairs: OH(5), H2O(28); C2H5(27), C2H4(26); -! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -OH(5)+C2H5(27)=H2O(28)+C2H4(26) 7.230e+13 0.000 0.000 +! Reaction index: Chemkin #34; RMG #75 +! Template reaction: H_Abstraction +! Flux pairs: CH3, CH4; PC3H7, CH2CH2CH2; +! 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 +CH3+PC3H7<=>CH4+CH2CH2CH2 6.000e+12 0.000 12.620 -! Reaction index: Chemkin #3; RMG #243 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(11); CH2OH(18), CH2O(15); -! Average of [Average of [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [Average of [Ct_rad/Ct;O_Csrad from -! training reaction 0] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + -! Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average -! of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] -! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_quartet;O_Csrad] -CH(9)+CH2OH(18)=CH2(11)+CH2O(15) 1.286e+13 -0.010 0.000 - -! Reaction index: Chemkin #4; RMG #303 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH2O(15); C2H(21), C2H2(22); -! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training -! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] -CH2OH(18)+C2H(21)=CH2O(15)+C2H2(22) 3.610e+13 0.000 0.000 +! Reaction index: Chemkin #8; RMG #49 +! Template reaction: H_Abstraction +! Flux pairs: C2H6, C2H5(27); PC3H7, C3H8; +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C2H6+PC3H7<=>C2H5(27)+C3H8 3.260e-04 4.810 8.490 + +! Reaction index: Chemkin #19; RMG #85 +! Template reaction: H_Abstraction +! Flux pairs: C3H8, PC3H7; C2H3, C2H4(26); +! Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C2H3+C3H8<=>C2H4(26)+PC3H7 4.489e-04 4.710 3.500 + +! Reaction index: Chemkin #7; RMG #47 +! Template reaction: H_Abstraction +! Flux pairs: CH3, CH4; C3H8, PC3H7; +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +CH3+C3H8<=>CH4+PC3H7 4.000e+00 3.570 7.717 + +! Reaction index: Chemkin #2; RMG #33 +! Template reaction: H_Abstraction +! Flux pairs: CH3, CH4; C2H6, C2H5(27); +! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +! family: H_Abstraction +CH3+C2H6<=>CH4+C2H5(27) 3.500e+01 3.440 10.384 ! Reaction index: Chemkin #5; RMG #364 ! PDep reaction: PDepNetwork #7 @@ -158,5 +256,28 @@ HCCO(23)(+M)=O(2)+C2H(21)(+M) 1.000e+00 0.000 0.000 CHEB/ 4.629e-10 1.022e-09 -4.203e-02 -9.845e-09 -7.374e-09 / CHEB/ -2.262e-09 -1.025e-09 -3.546e-17 1.025e-09 2.262e-09 / +! Reaction index: Chemkin #25; RMG #97 +! Template reaction: Disproportionation +! Flux pairs: CH3CHCH3, C3H6(28); C2H5(27), C2H6; +! Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C +! Multiplied by reaction path degeneracy 6.0 +C2H5(27)+CH3CHCH3<=>C2H6+C3H6(28) 3.000e+11 0.000 0.000 + +! Reaction index: Chemkin #72; RMG #276 +! Template reaction: Disproportionation +! Flux pairs: CH2CH2CH2, C3H6(28); C3H5(43), C3H5(41); +! Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- +! Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C +! Multiplied by reaction path degeneracy 2.0 +C3H5(43)+CH2CH2CH2<=>C3H5(41)+C3H6(28) 2.420e+12 0.000 0.000 + +! Reaction index: Chemkin #4; RMG #37 +! Template reaction: Disproportionation +! Flux pairs: C2H5(27), C2H4(26); CH3, CH4; +! Matched reaction 5 CH3_r1 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +! This reaction matched rate rule [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C] +! family: Disproportionation +CH3+C2H5(27)<=>CH4+C2H4(26) 6.570e+14 -0.680 0.000 + END diff --git a/test/rmgpy/test_data/parsing_data/species_dictionary.txt b/test/rmgpy/test_data/parsing_data/species_dictionary.txt index e0911e493fb..69b78dc9385 100644 --- a/test/rmgpy/test_data/parsing_data/species_dictionary.txt +++ b/test/rmgpy/test_data/parsing_data/species_dictionary.txt @@ -86,3 +86,118 @@ multiplicity 2 3 O u0 p2 c0 {2,D} 4 H u0 p0 c0 {1,S} +CH3 +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} + +PC3H7 +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} + +CH4 +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} + +CH2CH2CH2 +multiplicity 3 +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 C u1 p0 c0 {1,S} {8,S} {9,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 {3,S} +9 H u0 p0 c0 {3,S} + +C2H6 +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 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} +8 H u0 p0 c0 {2,S} + +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,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 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHCH3 +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} + +C3H6(28) +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} + +C3H5(41) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H5(43) +multiplicity 2 +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 u1 p0 c0 {2,D} {8,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} \ No newline at end of file diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py index 5f9216593b4..14339b203e4 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/groups.py @@ -9,2748 +9,3588 @@ If a tri-rad or quad-rad, reaction site *1 and *3 can be anything but singlet. """ -template( - reactants=["Y_rad_birad_trirad_quadrad", "XH_Rrad_birad"], - products=["Y_H", "X_R"], - ownReverse=False, -) +template(reactants=["Root"], products=["Y_H", "X_R"], ownReverse=False) reverse = "Molecular_Addition" +reversible = True + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True -recipe( - actions=[ - ["FORM_BOND", "*1", 1, "*4"], - ["BREAK_BOND", "*2", 1, "*4"], - ["CHANGE_BOND", "*2", 1, "*3"], - ["LOSE_RADICAL", "*1", "1"], - ["LOSE_RADICAL", "*3", "1"], - ] +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['LOSE_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] +""", + kinetics = None, ) entry( - index=0, - label="Y_rad_birad_trirad_quadrad", - group="OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", - kinetics=None, + index = 1, + label = "Root_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, ) entry( - index=1, - label="XH_Rrad_birad", - group="OR{XH_Rrad, XH_Rbirad}", - kinetics=None, + index = 2, + label = "Root_Ext-1R!H-R_4R->O", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] +5 C ux {1,[S,D,T,B]} +""", + kinetics = None, ) entry( - index=2, - label="Y_1centerquadrad", - group="OR{C_quintet, C_triplet}", - kinetics=None, + index = 3, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,[S,D,T,B]} +6 O ux {4,[S,D,T,B]} +""", + kinetics = None, ) entry( - index=3, - label="C_quintet", - group=""" -1 *1 C u4 p0 + index = 4, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {6,[S,D,T,B]} +5 C ux {1,S} +6 O ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=4, - label="C_triplet", - group=""" -1 *1 C u2 p1 + index = 5, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {6,[S,D,T,B]} +5 C ux {1,S} {7,[S,D,T,B]} +6 O ux {4,[S,D,T,B]} +7 C ux {5,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=5, - label="Y_1centertrirad", - group="OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", - kinetics=None, + index = 6, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {6,[S,D,T,B]} +5 C ux {1,S} {7,[S,D,T,B]} +6 O ux {4,[S,D,T,B]} +7 C ux {5,[S,D,T,B]} +8 C u0 {1,S} +""", + kinetics = None, ) entry( - index=6, - label="N_atom_quartet", - group=""" -1 *1 N u3 p1 + index = 7, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {6,[S,D,T,B]} +5 C ux r0 {1,S} {7,[S,D,T,B]} +6 O ux {4,[S,D,T,B]} +7 C ux {5,[S,D,T,B]} +8 C u0 r0 {1,S} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=7, - label="N_atom_doublet", - group=""" -1 *1 N u1 p2 + index = 8, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {6,S} +5 C u0 r0 {1,S} +6 O u1 r0 {4,S} +7 C u0 r0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=8, - label="CH_quartet", - group=""" -1 *1 C u3 p0 {2,S} -2 H u0 p0 {1,S} + index = 9, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] {6,S} +5 C u0 {1,D} +6 O u1 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=9, - label="CH_doublet", - group=""" -1 *1 C u1 p1 {2,S} -2 H u0 {1,S} + index = 10, + label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 +5 C u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=10, - label="Y_2centerbirad", - group="OR{O2b, C2b, S2b}", - kinetics=None, + index = 11, + label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} {6,[S,D,T,B]} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 +5 C u0 r0 {1,S} +6 R!H ux {1,[S,D,T,B]} +""", + kinetics = None, ) entry( - index=11, - label="O2b", - group=""" -1 *1 O u1 {2,S} -2 O u1 {1,S} + index = 12, + label = "Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u[1,2,3,4] +5 C ux {1,D} """, - kinetics=None, + kinetics = None, ) entry( - index=12, - label="C2b", - group=""" -1 *1 C u1 {2,T} -2 C u1 {1,T} + index = 13, + label = "Root_Ext-1R!H-R_N-4R->O", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=13, - label="S2b", - group=""" -1 *1 S u1 {2,S} -2 S u1 {1,S} + index = 14, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=14, - label="Y_1centerbirad", - group=""" -1 *1 R!H u2 + index = 15, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=15, - label="CO_birad_triplet", - group=""" -1 *1 C u2 {2,D} -2 O2d u0 {1,D} + index = 16, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=16, - label="O_atom_triplet", - group=""" -1 *1 O u2 + index = 17, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 r0 {7,T} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 R!H u0 r0 {4,T} """, - kinetics=None, + kinetics = None, ) entry( - index=17, - label="CH2_triplet", - group=""" -1 *1 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} + index = 18, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,[S,D,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 R!H ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=18, - label="NH_triplet", - group=""" -1 *1 N3s u2 {2,S} -2 H u0 {1,S} + index = 19, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,[S,D,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=19, - label="Y_rad", - group=""" -1 *1 R u1 + index = 20, + label = "Root_Ext-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", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,S} {8,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,S} +8 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=20, - label="H_rad", - group=""" -1 *1 H u1 + index = 21, + label = "Root_Ext-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", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] {7,S} {8,[S,D,T,B]} {9,[S,D,T,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,S} +8 R!H ux {4,[S,D,T,B]} +9 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=21, - label="Ct_rad", - group=""" -1 *1 Ct u1 {2,T} -2 R!H u0 {1,T} + index = 22, + label = "Root_Ext-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", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,[S,D,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,[S,D,B]} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=22, - label="Ct_rad/Ct", - group=""" -1 *1 Ct u1 {2,T} -2 Ct u0 {1,T} + index = 23, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,S} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=23, - label="Ct_rad/Nt", - group=""" -1 *1 Ct u1 {2,T} -2 [N3t,N5tc] u0 {1,T} + index = 24, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {7,D} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C ux {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=24, - label="O_rad", - group=""" -1 *1 O u1 {2,S} -2 R u0 {1,S} + index = 25, + label = "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", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] {7,[S,D,B]} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 O ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=25, - label="O_pri_rad", - group=""" -1 *1 O u1 {2,S} -2 H u0 {1,S} + index = 26, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,S] u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=26, - label="O_sec_rad", - group=""" -1 *1 O u1 {2,S} -2 R!H u0 {1,S} + index = 27, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 H u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=27, - label="O_rad/NonDeC", - group=""" -1 *1 O u1 {2,S} -2 Cs u0 {1,S} + index = 28, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 S u[1,2,3,4] +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=28, - label="O_rad/NonDeO", - group=""" -1 *1 O u1 {2,S} -2 O u0 {1,S} + index = 29, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,D,T,B]} {6,[S,D,T,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 S u[1,2,3,4] {7,S} +5 R!H ux {1,[S,D,T,B]} +6 R!H ux {1,[S,D,T,B]} +7 C u0 r0 {4,S} {8,[S,D,T,B]} +8 R!H ux {7,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=29, - label="O_rad/NonDeN", - group=""" -1 *1 O u1 {2,S} -2 N3s u0 {1,S} + index = 30, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] +5 C ux {1,D} """, - kinetics=None, + kinetics = None, ) entry( - index=30, - label="O_rad/OneDe", - group=""" -1 *1 O u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} + index = 31, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,D} +6 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=31, - label="S_rad", - group=""" -1 *1 S u1 {2,S} -2 R u0 {1,S} + index = 32, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,D} +6 C u0 r0 {4,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=32, - label="S_pri_rad", - group=""" -1 *1 S u1 {2,S} -2 H u0 {1,S} + index = 33, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,D} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 {1,D} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=33, - label="S_sec_rad", - group=""" -1 *1 S u1 {2,S} -2 R!H u0 {1,S} + index = 34, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,D} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {1,D} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=34, - label="S_rad/NonDeC", - group=""" -1 *1 S u1 {2,S} -2 Cs u0 {1,S} + index = 35, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,S} +5 C ux {1,D} +6 C ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=35, - label="S_rad/NonDeS", - group=""" -1 *1 S u1 {2,S} -2 S u0 {1,S} + index = 36, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,D} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,D} +5 C ux {1,D} +6 C ux {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=36, - label="S_rad/OneDe", - group=""" -1 *1 S u1 {2,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} + index = 37, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] +5 C ux {1,[S,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=37, - label="Cd_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R u0 {1,S} + index = 38, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,[S,B]} +6 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=38, - label="Cd_pri_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} + index = 39, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S", + group = +""" +1 *2 C u0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] {6,S} +5 C u0 {1,S} +6 S ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=39, - label="Cd_sec_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 R!H u0 {1,S} + index = 40, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u1 r0 {1,S} {7,[S,D,T,B]} +3 *4 H u0 r0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] r0 {6,S} +5 C u0 r0 {1,S} +6 S ux r0 {4,S} +7 R!H ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=40, - label="Cd_rad/NonDeC", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 Cs u0 {1,S} + index = 41, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [H,C,N,S] u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,[S,B]} +6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=41, - label="Cd_rad/NonDeN", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 N3s u0 {1,S} + index = 42, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,T,B]} +5 C ux {1,[S,B]} +6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=42, - label="Cd_rad/NonDeO", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 O u0 {1,S} + index = 43, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {6,T} +5 C ux {1,[S,B]} +6 [I,Br,F,Cl,O,P,C,N,Si] u0 {4,T} """, - kinetics=None, + kinetics = None, ) entry( - index=43, - label="Cd_rad/OneDe", - group=""" -1 *1 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} + index = 44, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} +5 C ux {1,[S,B]} +6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=44, - label="Cb_rad", - group=""" -1 *1 Cb u1 {2,B} {3,B} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} + index = 45, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} +5 C ux {1,[S,B]} +6 C ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=45, - label="CO_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} + index = 46, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing", + group = +""" +1 *2 C u0 r1 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {6,[S,D,B]} +5 C ux {1,[S,B]} +6 C u0 {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=46, - label="CO_pri_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} + index = 47, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} +5 C ux {1,[S,B]} +6 C ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=47, - label="CO_sec_rad", - group=""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} + index = 48, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} {7,[S,D,T,B]} +5 C ux {1,[S,B]} +6 C ux {4,[S,D,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=48, - label="CO_rad/NonDe", - group=""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} + index = 49, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} {7,[S,D,T,B]} +5 C u0 {1,S} +6 C ux {4,[S,D,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=49, - label="CO_rad/OneDe", - group=""" -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} + index = 50, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] r0 {6,[S,D,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +5 C u0 r0 {1,S} +6 C ux r0 {4,[S,D,B]} +7 R!H ux {4,[S,D,T,B]} +8 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=50, - label="Cs_rad", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} + index = 51, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 S u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {6,S} {7,S} +5 C ux {1,[S,B]} +6 C u0 {4,S} +7 C u0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=51, - label="C_methyl", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} + index = 52, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 S u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {6,S} {7,S} +5 C ux {1,[S,B]} +6 C u0 {4,S} {9,[S,D,T,B]} +7 C u0 r0 {4,S} {8,D} +8 C u0 r0 {7,D} +9 R!H ux {6,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=52, - label="C_pri_rad", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} + index = 53, + label = "Root_Ext-1R!H-R_N-4R->O_N-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", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 {6,S} +5 C u0 {1,S} +6 C u0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=53, - label="C_rad/H2/Cs", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} + index = 54, + label = "Root_Ext-1R!H-R_N-4R->O_N-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", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {6,S} +5 C u0 r0 {1,S} +6 C u0 r0 {4,S} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=54, - label="C_rad/H2/Cd", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} + index = 55, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] {6,D} +5 C ux {1,[S,B]} +6 C ux {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=55, - label="C_rad/H2/Ct", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Ct u0 {1,S} + index = 56, + label = "Root_Ext-1R!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", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u[1,2,3,4] {6,[S,D,B]} +5 C u0 {1,[S,B]} +6 O ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=56, - label="C_rad/H2/Cb", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cb u0 {1,S} + index = 57, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 R!H u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 S u[1,2,3,4] {6,[S,D,T,B]} +5 C u0 {1,[S,B]} +6 [I,Br,F,Cl,O,P,C,N,Si] ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=57, - label="C_rad/H2/CO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 CO u0 {1,S} + index = 58, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] +5 C u0 {1,[S,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=58, - label="C_rad/H2/O", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} + index = 59, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u1 +5 C u0 {1,[S,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=59, - label="C_rad/H2/N", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 N u0 {1,S} + index = 60, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} {5,[S,B]} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 C u2 +5 C u0 {1,[S,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=60, - label="C_sec_rad", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} + index = 61, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} {5,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 [H,S] u[1,2,3,4] r0 +5 C ux r0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=61, - label="C_rad/H/NonDeC", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} + index = 62, + label = "Root_Ext-2R!H-R", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] +5 R!H ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=62, - label="C_rad/H/NonDeO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 63, + label = "Root_Ext-2R!H-R_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] +5 C ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=63, - label="C_rad/H/CsO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} + index = 64, + label = "Root_Ext-2R!H-R_2R!H->C_4R->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 +5 C ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=64, - label="C_rad/H/O2", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} -4 O u0 {1,S} + index = 65, + label = "Root_Ext-2R!H-R_2R!H->C_N-4R->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 [H,N,O] u[1,2,3,4] r0 +5 C ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=65, - label="C_rad/H/NonDeN", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 66, + label = "Root_Ext-2R!H-R_N-2R!H->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 R u[1,2,3,4] +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=66, - label="C_rad/H/NonDeS", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [Cs,S] u0 {1,S} + index = 67, + label = "Root_Ext-2R!H-R_N-2R!H->C_4R->H", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=67, - label="C_rad/H/CsS", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 Cs u0 {1,S} + index = 68, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] {1,[S,D,B]} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,O] u[1,2,3,4] +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=68, - label="C_rad/H/S2", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 S u0 {1,S} + index = 69, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 N u1 {1,[S,D,B]} {5,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 +5 O u0 r0 {2,S} """, - kinetics=None, + kinetics = None, ) entry( - index=69, - label="C_rad/H/OneDe", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} + index = 70, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 [C,N] u[1,2,3,4] +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=70, - label="C_rad/H/OneDeC", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} + index = 71, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 C u[1,2,3,4] r0 +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=71, - label="C_rad/H/OneDeO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} + index = 72, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 N u[1,2] r0 {1,D} {5,[S,D,T,B]} +3 *4 H u0 {1,S} +4 *1 N u[1,2,3,4] r0 +5 O ux {2,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=72, - label="C_rad/H/OneDeN", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 N u0 {1,S} + index = 73, + label = "Root_4R->H", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=73, - label="C_rad/H/TwoDe", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 74, + label = "Root_4R->H_Sp-2R!H-1R!H", + group = +""" +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=74, - label="C_ter_rad", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} + index = 75, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1", + group = +""" +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=75, - label="C_rad/NonDeC", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 76, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=76, - label="C_rad/Cs3", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} + index = 77, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=77, - label="C_rad/NDMustO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 78, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *3 [N,O] u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=78, - label="C_rad/OneDe", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 79, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O", + group = +""" +1 *2 [C,N] u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=79, - label="C_rad/Cs2", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} + index = 80, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=80, - label="C_rad/ODMustO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 81, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 H u1 """, - kinetics=None, + kinetics = None, ) entry( - index=81, - label="C_rad/TwoDe", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cs,O,S] u0 {1,S} + index = 82, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 [N,O] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=82, - label="C_rad/Cs", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 Cs u0 {1,S} + index = 83, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=83, - label="C_rad/TDMustO", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 O u0 {1,S} + index = 84, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=84, - label="C_rad/ThreeDe", - group=""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 85, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=85, - label="N3_rad", - group=""" -1 *1 [N3s,N3d] u1 + index = 86, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 H u1 """, - kinetics=None, + kinetics = None, ) entry( - index=86, - label="N3s_rad", - group=""" -1 *1 N3s u1 + index = 87, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 [N,O] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=87, - label="NH2_rad", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} + index = 88, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=88, - label="N3s_rad_pri", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 H u0 {1,S} + index = 89, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=89, - label="N3s_rad/H/NonDe", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,O2s] u0 {1,S} -3 H u0 {1,S} + index = 90, + label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1", + group = +""" +1 *2 R!H u0 r0 {2,S} {3,S} +2 *3 R!H u2 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=90, - label="N3s_rad/H/NonDeC", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} + index = 91, + label = "Root_4R->H_N-Sp-2R!H-1R!H", + group = +""" +1 *2 R!H u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=91, - label="N3s_rad/H/NonDeO", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 H u0 {1,S} + index = 92, + label = "Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 R!H u1 r0 {1,D} +3 *4 H u0 {1,S} +4 *1 H u[1,2,3,4] r0 """, - kinetics=None, + kinetics = None, ) entry( - index=92, - label="N3s_rad/H/NonDeN", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 N3s u0 {1,S} -3 H u0 {1,S} + index = 93, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 H u1 """, - kinetics=None, + kinetics = None, ) entry( - index=93, - label="N3s_rad/H/OneDe", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} + index = 94, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 H u1 """, - kinetics=None, + kinetics = None, ) entry( - index=94, - label="N3s_rad_sec", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} + index = 95, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 H u1 """, - kinetics=None, + kinetics = None, ) entry( - index=95, - label="N3s_rad/NonDe2", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 [Cs,N3s,O2s] u0 {1,S} -3 [Cs,N3s,O2s] u0 {1,S} + index = 96, + label = "Root_N-4R->H", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u[1,2,3,4] """, - kinetics=None, + kinetics = None, ) entry( - index=96, - label="N3s_rad/OneDe", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cs,N3s,O2s] u0 {1,S} + index = 97, + label = "Root_N-4R->H_4CNOS-u1", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 """, - kinetics=None, + kinetics = None, ) entry( - index=97, - label="N3s_rad/TwoDe", - group=""" -1 *1 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} + index = 98, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 """, - kinetics=None, + kinetics = None, ) entry( - index=98, - label="N3d_rad", - group=""" -1 *1 N3d u1 + index = 99, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 """, - kinetics=None, + kinetics = None, ) entry( - index=99, - label="N3d_rad/C", - group=""" -1 *1 N3d u1 {2,D} -2 C u0 {1,D} + index = 100, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=100, - label="N3d_rad/O", - group=""" -1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} + index = 101, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,D} +5 R!H u0 {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=101, - label="N3d_rad/N", - group=""" -1 *1 N3d u1 {2,D} -2 N u0 {1,D} + index = 102, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 r0 {5,D} +5 C u0 {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=102, - label="N5_rad", - group=""" -1 *1 [N5dc,N5ddc,N5tc] u1 + index = 103, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 r0 {5,D} +5 O u0 {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=103, - label="N5d_rad", - group=""" -1 *1 N5dc u1 + index = 104, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 {5,[S,T,B]} +5 R!H ux {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=104, - label="XH_Rrad", - group=""" -1 *2 R!H u0 {2,[S,D]} {3,S} -2 *3 R!H u1 {1,[S,D]} + index = 105, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 C u1 {1,S} 3 *4 H u0 {1,S} +4 *1 C u1 {5,S} {6,[S,D,T,B]} +5 C u0 {4,S} +6 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=105, - label="XH_s_Rrad", - group=""" -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} + index = 106, + label = "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", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C u0 r0 {4,S} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=106, - label="Cdpri_Rrad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} + index = 107, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 {5,[S,T,B]} +5 R!H ux {4,[S,T,B]} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=107, - label="Cdpri_Csrad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} + index = 108, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,[S,T,B]} +5 R!H ux {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=108, - label="Cdpri_Cdrad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} + index = 109, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} +5 R!H ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=109, - label="Cdpri_COrad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} + index = 110, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} +5 C ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=110, - label="Cdpri_Orad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} + index = 111, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} +5 O ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=111, - label="Cdpri_Nrad", - group=""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} + index = 112, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {5,T} +5 R!H u0 r0 {4,T} """, - kinetics=None, + kinetics = None, ) entry( - index=112, - label="COpri_Rrad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} + index = 113, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,T,B]} +5 R!H ux {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=113, - label="COpri_Csrad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} + index = 114, + label = "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", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,T,B]} +5 R!H u0 {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=114, - label="COpri_Cdrad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} + index = 115, + label = "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_5R!H->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,T,B]} +5 C u0 {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=115, - label="COpri_COrad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} + index = 116, + label = "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", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,T,B]} +5 O u0 {4,[S,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=116, - label="COpri_Orad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} + index = 117, + label = "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", + group = +""" +1 *2 O u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 {5,S} +5 R!H u1 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=117, - label="COpri_Nrad", - group=""" -1 *2 CO u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} + index = 118, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=118, - label="O_Rrad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} + index = 119, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=119, - label="O_Csrad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} + index = 120, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [N,O,S] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 +""", + kinetics = None, +) + +entry( + index = 121, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [N,O,S] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=120, - label="O_Cdrad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} + index = 122, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [N,O,S] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 R!H u0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=121, - label="O_COrad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} + index = 123, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 r0 {5,S} +5 R!H u0 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=122, - label="O_Orad", - group=""" + index = 124, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 r0 {5,S} +5 R!H u0 r0 {4,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [N,O,S] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N] u1 +""", + kinetics = None, +) + +entry( + index = 126, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 [N,O,S] u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 +""", + kinetics = None, +) + +entry( + index = 127, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 [N,O,S] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 +""", + kinetics = None, +) + +entry( + index = 128, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 129, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N", + group = +""" 1 *2 O u0 {2,S} {3,S} 2 *3 O u1 {1,S} -3 *4 H u0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 {5,[S,D,T,B]} +5 N u0 r0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=123, - label="O_Nrad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} + index = 130, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 {5,[S,D,T,B]} +5 [I,Br,F,Cl,O,P,S,C,Si] ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=124, - label="S_Rrad", - group=""" -1 *2 S u0 {2,S} {3,S} -2 *3 [Cs,Cd,S] u1 {1,S} -3 *4 H u0 {1,S} + index = 131, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 r0 {5,[S,D,T,B]} +5 C ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=125, - label="S_Csrad", - group=""" -1 *2 S u0 {2,S} {3,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} + index = 132, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 r0 {5,[S,D,T,B]} +5 O ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=126, - label="S_Cdrad", - group=""" -1 *2 S u0 {2,S} {3,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} + index = 133, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=127, - label="S_Srad", - group=""" -1 *2 S u0 {2,S} {3,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} + index = 134, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 O u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=128, - label="Cmethyl_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 135, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u1 """, - kinetics=None, + kinetics = None, ) entry( - index=129, - label="Cmethyl_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 136, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=130, - label="Cmethyl_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 137, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,D,T,B]} +5 O ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=131, - label="Cmethyl_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 138, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=132, - label="Cmethyl_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 139, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=133, - label="Cmethyl_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 140, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=134, - label="Cmethyl_Srad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 S u1 {1,S} + index = 141, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} 3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +4 *1 O u1 r0 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=135, - label="Cmethyl_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} + index = 142, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u2 r0 {1,S} 3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +4 *1 O u1 r0 {5,[S,D,T,B]} +5 O u0 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=136, - label="Cpri_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {1,S} + index = 143, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 {5,S} +5 O u0 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=137, - label="C/H2/Nd_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 144, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=138, - label="C/H2/Nd_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 145, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 {5,S} +5 O u0 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=139, - label="C/H2/Nd_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 146, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 {5,S} +5 O u0 r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=140, - label="C/H2/Nd_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 147, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u1 {5,[S,D,T,B]} +5 O u[1,2,3] {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=141, - label="C/H2/Nd_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 148, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 r0 {2,S} {3,S} +2 *3 R!H u1 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 r0 {5,[S,D,T,B]} +5 O u1 {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=142, - label="C/H2/Nd_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 149, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 {5,S} +5 O u[1,2,3] {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=143, - label="C/H2/Nd_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N3s u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 150, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 {5,S} +5 O u[1,2,3] r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=144, - label="C/H2/Nd_Srad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 S u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 151, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 {5,S} +5 O u[1,2,3] r0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=145, - label="C/H2/De_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 152, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=146, - label="C/H2/De_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 153, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=147, - label="C/H2/De_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 154, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=148, - label="C/H2/De_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 155, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 [N,O] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=149, - label="C/H2/De_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 156, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=150, - label="C/H2/De_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 157, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=151, - label="C/H2/De_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 158, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=152, - label="Csec_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {1,S} + index = 159, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u2 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=153, - label="C/H/NdNd_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 160, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 [C,O] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=154, - label="C/H/NdNd_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 161, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=155, - label="C/H/NdMd_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 162, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 O u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=156, - label="C/H/NdNd_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 163, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=157, - label="C/H/NdNd_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 164, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 R!H u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=158, - label="C/H/NdNd_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 165, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=159, - label="C/H/NdNd_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} + index = 166, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=160, - label="C/H/NdDe_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 167, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u1 """, - kinetics=None, + kinetics = None, ) entry( - index=161, - label="C/H/NdDe_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 168, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 """, - kinetics=None, + kinetics = None, ) entry( - index=162, - label="C/H/NdDe_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 169, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,[S,D,T,B]} +5 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=163, - label="C/H/NdDe_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 170, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u1 {1,[S,D,B]} +3 *4 H u0 r0 {1,S} +4 *1 [C,N,S] u1 {5,T} +5 R!H u0 r0 {4,T} """, - kinetics=None, + kinetics = None, ) entry( - index=164, - label="C/H/NdDe_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 171, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,[S,D,B]} +5 R!H ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=165, - label="C/H/NdDe_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 172, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S", + group = +""" +1 *2 [C,N,S] u0 r0 {2,[S,D,B]} {3,S} +2 *3 S u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 r0 {5,[S,D,B]} +5 R!H ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=166, - label="C/H/NdDe_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 173, + label = "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", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 [C,N] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,[S,D,B]} +5 R!H ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=167, - label="C/H/DeDe_Rrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,CO,O,S,N] u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 174, + label = "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", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 [C,N] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,[S,D,B]} +5 O ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=168, - label="C/H/DeDe_Csrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 175, + label = "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", + group = +""" +1 *2 C u0 r0 {2,[S,D,B]} {3,S} +2 *3 [C,N] u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 r0 {5,[S,D,B]} +5 O ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=169, - label="C/H/DeDe_Csrad/H/Cd", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} + index = 176, + label = "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_N-1CNS->C", + group = +""" +1 *2 [N,S] u0 r0 {2,[S,D,B]} {3,S} +2 *3 [C,N] u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 r0 {5,[S,D,B]} +5 O ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=170, - label="C/H/DeDe_Cdrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 177, + label = "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", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,[S,D,B]} +5 [C,S] ux {4,[S,D,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=171, - label="C/H/DeDe_COrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 CO u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 178, + label = "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", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,S} +5 [C,S] ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=172, - label="C/H/DeDe_Orad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 179, + label = "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", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} {6,[S,D,T,B]} +5 C ux {4,S} +6 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=173, - label="C/H/DeDe_Nrad", - group=""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 N u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} -5 [Cd,Ct,Cb,CO] u0 {1,S} + index = 180, + label = "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_Ext-4CNS-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 r0 {5,S} {6,[S,D,T,B]} {7,[S,D,T,B]} +5 C ux {4,S} +6 R!H ux {4,[S,D,T,B]} +7 R!H ux {4,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=174, - label="NH_s_Rrad", - group=""" -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} + index = 181, + label = "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", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 {5,S} +5 C u0 {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=175, - label="N3H_s_Rrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} + index = 182, + label = "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", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 {5,S} +5 C u0 r0 {4,S} {6,[S,D,T,B]} +6 R!H ux {5,[S,D,T,B]} """, - kinetics=None, + kinetics = None, ) entry( - index=176, - label="N3s/H2_s_Rrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 183, + label = "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_N-1CNS->C", + group = +""" +1 *2 S u0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 {5,S} +5 [C,S] ux {4,S} """, - kinetics=None, + kinetics = None, ) entry( - index=177, - label="N3s/H2_s_Crad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 C u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 184, + label = "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_N-Sp-5CS-4CCNSS", + group = +""" +1 *2 [C,N,S] u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 {1,S} +4 *1 [C,N,S] u1 r0 {5,D} +5 [C,S] ux {4,D} """, - kinetics=None, + kinetics = None, ) entry( - index=178, - label="N3s/H2_s_Cssrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 185, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=179, - label="N3s/H2_s_Cdsrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 Cd u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 186, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C", + group = +""" +1 *2 C u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=180, - label="N3s/H2_s_Orad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 187, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=181, - label="N3s/H2_s_Nrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u1 {1,S} + index = 188, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 C u[1,2] r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 +""", + kinetics = None, +) + +entry( + index = 189, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C", + group = +""" +1 *2 C u0 r0 {2,S} {3,S} +2 *3 N u[1,2] r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 +""", + kinetics = None, +) + +entry( + index = 190, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 R!H u1 {1,D} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=182, - label="N3s/H/NonDe_s_Rrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 [Cs,N3s,O2s] u0 {1,S} + index = 191, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=183, - label="N3s/H/Deloc_s_Rrad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 192, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 C u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=184, - label="N5H_s_Rrad", - group=""" -1 *2 [N5sc,N5dc] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} + index = 193, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 C u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=185, - label="XH_d_Rrad", - group=""" -1 *2 R!H u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} + index = 194, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N", + group = +""" +1 *2 N u0 r0 {2,D} {3,S} +2 *3 C u1 r0 {1,D} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=186, - label="CH_d_Rrad", - group=""" -1 *2 C u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} + index = 195, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 [N,O] u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=187, - label="Cd_Cdrad", - group=""" -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u1 {1,D} -3 *4 H u0 {1,S} + index = 196, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 [N,O] u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=188, - label="Cds/H2_d_Rrad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 197, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 N u1 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=189, - label="Cds/H2_d_Crad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 C u1 {1,D} + index = 198, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + group = +""" +1 *2 N u0 {2,[S,D,B]} {3,S} +2 *3 O u1 {1,[S,D,B]} 3 *4 H u0 {1,S} -4 H u0 {1,S} +4 *1 C u1 """, - kinetics=None, + kinetics = None, ) entry( - index=190, - label="Cds/H2_d_N3rad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N3d u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 199, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 [N,O] u2 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=191, - label="Cds/H2_d_N5rad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 [N5dc,N5ddc,N5tc] u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 200, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=192, - label="Cds/H2_d_N5dcrad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dc u1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 201, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=1050, - label="Cds/H2_d_N5dcrad/O", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 N5dc u1 p0 c+1 {1,D} {5,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 O u0 p3 c-1 {2,S} + index = 202, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 N u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=197, - label="Cds/H/NonDe_d_Rrad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 [Cs,N3s,O2s] u0 {1,S} + index = 203, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u1 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=198, - label="Cds/H/Deloc_d_Rrad", - group=""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 204, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 N u2 r0 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 N u1 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=199, - label="NH_d_Rrad", - group=""" -1 *2 N u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} + index = 205, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 O u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=200, - label="N3d/H_d_Rrad", - group=""" -1 *2 N3d u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} + index = 206, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=201, - label="N3d/H_d_Crad", - group=""" -1 *2 N3d u0 {2,D} {3,S} -2 *3 C u1 {1,D} -3 *4 H u0 {1,S} + index = 207, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=202, - label="N3d/H_d_Nrad", - group=""" -1 *2 N3d u0 {2,D} {3,S} -2 *3 N u1 {1,D} -3 *4 H u0 {1,S} + index = 208, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u1 {1,D} +3 *4 H u0 {1,S} +4 *1 N u1 """, - kinetics=None, + kinetics = None, ) entry( - index=203, - label="N5dc/H_d_Rrad", - group=""" -1 *2 N5dc u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} + index = 209, + label = "Root_N-4R->H_N-4CNOS-u1", + group = +""" +1 *2 R!H u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=204, - label="XH_Rbirad", - group=""" -1 *2 R!H u0 {2,[S,D]} {3,S} -2 *3 R!H u2 {1,[S,D]} -3 *4 H u0 {1,S} + index = 210, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=205, - label="XH_s_Rbirad", - group=""" -1 *2 R!H u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} -3 *4 H u0 {1,S} + index = 211, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 C u2 """, - kinetics=None, + kinetics = None, ) entry( - index=206, - label="CH_s_Rbirad", - group=""" -1 *2 C u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} -3 *4 H u0 {1,S} + index = 212, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C", + group = +""" +1 *2 O u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u2 """, - kinetics=None, + kinetics = None, ) entry( - index=207, - label="NH_s_Rbirad", - group=""" -1 *2 N u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} -3 *4 H u0 {1,S} + index = 213, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 C u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u2 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=208, - label="N3H_s_Rbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} -2 *3 R!H u2 {1,S} -3 *4 H u0 {1,S} + index = 214, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C", + group = +""" +1 *2 O u0 r0 {2,[S,D,B]} {3,S} +2 *3 N u[1,2] r0 {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 O u2 r0 """, - kinetics=None, + kinetics = None, ) entry( - index=209, - label="N3s/H2_s_Rbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u2 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 215, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O", + group = +""" +1 *2 [C,N,S] u0 {2,[S,D,B]} {3,S} +2 *3 R!H u[1,2] {1,[S,D,B]} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=210, - label="N3s/H2_s_Cbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 C u2 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 216, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=211, - label="N3s/H2_s_Nbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} + index = 217, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=212, - label="N3s/H/NonDe_s_Rbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 [Cs,N3s,O2s] u0 {1,S} + index = 218, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 C u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=213, - label="N3s/H/Deloc_s_Rbirad", - group=""" -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 219, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,S} +2 *3 [N,O] u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 [C,O,N,S] u2 """, - kinetics=None, + kinetics = None, ) entry( - index=214, - label="N5H_s_Rbirad", - group=""" -1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} + index = 220, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 R!H u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 """, - kinetics=None, + kinetics = None, ) entry( - index=215, - label="XH_d_Rbirad", - group=""" -1 *2 R!H u0 {2,D} {3,S} -2 *3 R!H u2 {1,D} + index = 221, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 C u[1,2] {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 222, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 [N,O] u[1,2] {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 223, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 [N,O] u1 {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 224, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 N u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 225, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + group = +""" +1 *2 N u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 r0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 226, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1", + group = +""" +1 *2 N u0 r0 {2,S} {3,S} +2 *3 [N,O] u2 r0 {1,S} +3 *4 H u0 {1,S} +4 *1 O u2 r0 +""", + kinetics = None, +) + +entry( + index = 227, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS", + group = +""" +1 *2 [C,N,S] u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 228, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C", + group = +""" +1 *2 C u0 r0 {2,D} {3,S} +2 *3 R!H u1 r0 {1,D} 3 *4 H u0 {1,S} +4 *1 O u2 r0 +""", + kinetics = None, +) + +entry( + index = 229, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 R!H u[1,2] {1,D} +3 *4 H u0 {1,S} +4 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 230, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 C u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u2 """, - kinetics=None, + kinetics = None, +) + +entry( + index = 231, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + group = +""" +1 *2 N u0 {2,D} {3,S} +2 *3 N u[1,2] {1,D} +3 *4 H u0 r0 {1,S} +4 *1 O u2 +""", + kinetics = None, ) tree( - """ -L1: Y_rad_birad_trirad_quadrad - L2: Y_1centerquadrad - L3: C_quintet - L3: C_triplet - L2: Y_1centertrirad - L3: N_atom_quartet - L3: N_atom_doublet - L3: CH_quartet - L3: CH_doublet - L2: Y_2centerbirad - L3: O2b - L3: C2b - L3: S2b - L2: Y_1centerbirad - L3: CO_birad_triplet - L3: O_atom_triplet - L3: CH2_triplet - L3: NH_triplet - L2: Y_rad - L3: H_rad - L3: Ct_rad - L4: Ct_rad/Ct - L4: Ct_rad/Nt - L3: O_rad - L4: O_pri_rad - L4: O_sec_rad - L5: O_rad/NonDeC - L5: O_rad/NonDeO - L5: O_rad/NonDeN - L5: O_rad/OneDe - L3: S_rad - L4: S_pri_rad - L4: S_sec_rad - L5: S_rad/NonDeC - L5: S_rad/NonDeS - L5: S_rad/OneDe - L3: Cd_rad - L4: Cd_pri_rad - L4: Cd_sec_rad - L5: Cd_rad/NonDeC - L5: Cd_rad/NonDeN - L5: Cd_rad/NonDeO - L5: Cd_rad/OneDe - L3: Cb_rad - L3: CO_rad - L4: CO_pri_rad - L4: CO_sec_rad - L5: CO_rad/NonDe - L5: CO_rad/OneDe - L3: Cs_rad - L4: C_methyl - L4: C_pri_rad - L5: C_rad/H2/Cs - L5: C_rad/H2/Cd - L5: C_rad/H2/Ct - L5: C_rad/H2/Cb - L5: C_rad/H2/CO - L5: C_rad/H2/O - L5: C_rad/H2/N - L4: C_sec_rad - L5: C_rad/H/NonDeC - L5: C_rad/H/NonDeO - L6: C_rad/H/CsO - L6: C_rad/H/O2 - L5: C_rad/H/NonDeN - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 - L5: C_rad/H/OneDe - L6: C_rad/H/OneDeC - L6: C_rad/H/OneDeO - L6: C_rad/H/OneDeN - L5: C_rad/H/TwoDe - L4: C_ter_rad - L5: C_rad/NonDeC - L6: C_rad/Cs3 - L6: C_rad/NDMustO - L5: C_rad/OneDe - L6: C_rad/Cs2 - L6: C_rad/ODMustO - L5: C_rad/TwoDe - L6: C_rad/Cs - L6: C_rad/TDMustO - L5: C_rad/ThreeDe - L3: N3_rad - L4: N3s_rad - L5: NH2_rad - L5: N3s_rad_pri - L6: N3s_rad/H/NonDe - L7: N3s_rad/H/NonDeC - L7: N3s_rad/H/NonDeO - L7: N3s_rad/H/NonDeN - L6: N3s_rad/H/OneDe - L5: N3s_rad_sec - L6: N3s_rad/NonDe2 - L6: N3s_rad/OneDe - L6: N3s_rad/TwoDe - L4: N3d_rad - L5: N3d_rad/C - L5: N3d_rad/O - L5: N3d_rad/N - L3: N5_rad - L4: N5d_rad -L1: XH_Rrad_birad - L2: XH_Rrad - L3: XH_s_Rrad - L4: Cdpri_Rrad - L5: Cdpri_Csrad - L5: Cdpri_Cdrad - L5: Cdpri_COrad - L5: Cdpri_Orad - L5: Cdpri_Nrad - L4: COpri_Rrad - L5: COpri_Csrad - L5: COpri_Cdrad - L5: COpri_COrad - L5: COpri_Orad - L5: COpri_Nrad - L4: O_Rrad - L5: O_Csrad - L5: O_Cdrad - L5: O_COrad - L5: O_Orad - L5: O_Nrad - L4: S_Rrad - L5: S_Csrad - L5: S_Cdrad - L5: S_Srad - L4: Cmethyl_Rrad - L5: Cmethyl_Csrad - L6: Cmethyl_Csrad/H/Cd - L5: Cmethyl_Cdrad - L5: Cmethyl_COrad - L5: Cmethyl_Orad - L5: Cmethyl_Srad - L5: Cmethyl_Nrad - L4: Cpri_Rrad - L5: C/H2/Nd_Rrad - L6: C/H2/Nd_Csrad - L7: C/H2/Nd_Csrad/H/Cd - L6: C/H2/Nd_Cdrad - L6: C/H2/Nd_COrad - L6: C/H2/Nd_Orad - L6: C/H2/Nd_Nrad - L6: C/H2/Nd_Srad - L5: C/H2/De_Rrad - L6: C/H2/De_Csrad - L7: C/H2/De_Csrad/H/Cd - L6: C/H2/De_Cdrad - L6: C/H2/De_COrad - L6: C/H2/De_Orad - L6: C/H2/De_Nrad - L4: Csec_Rrad - L5: C/H/NdNd_Rrad - L6: C/H/NdNd_Csrad - L7: C/H/NdMd_Csrad/H/Cd - L6: C/H/NdNd_Cdrad - L6: C/H/NdNd_COrad - L6: C/H/NdNd_Orad - L6: C/H/NdNd_Nrad - L5: C/H/NdDe_Rrad - L6: C/H/NdDe_Csrad - L7: C/H/NdDe_Csrad/H/Cd - L6: C/H/NdDe_Cdrad - L6: C/H/NdDe_COrad - L6: C/H/NdDe_Orad - L6: C/H/NdDe_Nrad - L5: C/H/DeDe_Rrad - L6: C/H/DeDe_Csrad - L7: C/H/DeDe_Csrad/H/Cd - L6: C/H/DeDe_Cdrad - L6: C/H/DeDe_COrad - L6: C/H/DeDe_Orad - L6: C/H/DeDe_Nrad - L4: NH_s_Rrad - L5: N3H_s_Rrad - L6: N3s/H2_s_Rrad - L7: N3s/H2_s_Crad - L8: N3s/H2_s_Cssrad - L8: N3s/H2_s_Cdsrad - L7: N3s/H2_s_Orad - L7: N3s/H2_s_Nrad - L6: N3s/H/NonDe_s_Rrad - L6: N3s/H/Deloc_s_Rrad - L5: N5H_s_Rrad - L3: XH_d_Rrad - L4: CH_d_Rrad - L5: Cd_Cdrad - L5: Cds/H2_d_Rrad - L6: Cds/H2_d_Crad - L6: Cds/H2_d_N3rad - L6: Cds/H2_d_N5rad - L7: Cds/H2_d_N5dcrad - L8: Cds/H2_d_N5dcrad/O - L5: Cds/H/NonDe_d_Rrad - L5: Cds/H/Deloc_d_Rrad - L4: NH_d_Rrad - L5: N3d/H_d_Rrad - L6: N3d/H_d_Crad - L6: N3d/H_d_Nrad - L5: N5dc/H_d_Rrad - L2: XH_Rbirad - L3: XH_s_Rbirad - L4: CH_s_Rbirad - L4: NH_s_Rbirad - L5: N3H_s_Rbirad - L6: N3s/H2_s_Rbirad - L7: N3s/H2_s_Cbirad - L7: N3s/H2_s_Nbirad - L6: N3s/H/NonDe_s_Rbirad - L6: N3s/H/Deloc_s_Rbirad - L5: N5H_s_Rbirad - L3: XH_d_Rbirad +""" +L1: Root + L2: Root_Ext-1R!H-R + L3: Root_Ext-1R!H-R_4R->O + L4: Root_Ext-1R!H-R_4R->O_Ext-4O-R + L5: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + L6: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + L7: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R + L8: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R + L6: Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R + L5: Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H + L4: Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + L5: Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R + L4: Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H + L3: Root_Ext-1R!H-R_N-4R->O + L4: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R + L5: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C + L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R + L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C + L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C + L8: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C + L9: Root_Ext-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 + L10: Root_Ext-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 + L9: Root_Ext-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 + L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C + L9: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C + L8: 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 + L5: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C + L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H + L6: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H + L7: Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R + L4: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H + L5: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R + L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R + L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R + L7: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R + L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS + L6: Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS + L4: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R + L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S + L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R + L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S + L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C + L8: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + L8: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + L9: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + L10: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + L10: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + L11: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + L12: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + L13: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R + L12: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C + L13: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R + L11: Root_Ext-1R!H-R_N-4R->O_N-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 + L12: Root_Ext-1R!H-R_N-4R->O_N-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 + L11: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + L9: Root_Ext-1R!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 + L7: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C + L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C + L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + L6: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + L5: Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + L2: Root_Ext-2R!H-R + L3: Root_Ext-2R!H-R_2R!H->C + L4: Root_Ext-2R!H-R_2R!H->C_4R->C + L4: Root_Ext-2R!H-R_2R!H->C_N-4R->C + L3: Root_Ext-2R!H-R_N-2R!H->C + L4: Root_Ext-2R!H-R_N-2R!H->C_4R->H + L4: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H + L5: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O + L5: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O + L6: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C + L6: Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C + L2: Root_4R->H + L3: Root_4R->H_Sp-2R!H-1R!H + L4: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 + L5: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O + L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + L5: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O + L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C + L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C + L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C + L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N + L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N + L6: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C + L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C + L7: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C + L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N + L8: Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N + L4: Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 + L3: Root_4R->H_N-Sp-2R!H-1R!H + L4: Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C + L4: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C + L5: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C + L5: Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + L2: Root_N-4R->H + L3: Root_N-4R->H_4CNOS-u1 + L4: Root_N-4R->H_4CNOS-u1_1R!H->O + L5: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C + L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R + L7: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C + L7: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + L9: 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 + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C + L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C + L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C + L10: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C + L9: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C + L9: 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 + L10: 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_5R!H->C + L10: 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 + L9: 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 + L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + L6: Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + L5: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C + L6: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N + L6: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O + L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C + L7: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R + L9: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N + L9: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N + L10: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C + L10: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + L8: Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N + L4: Root_N-4R->H_4CNOS-u1_N-1R!H->O + L5: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N + L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 + L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + L5: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S + L8: 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 + L9: 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 + L10: 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 + L10: 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_N-1CNS->C + L9: 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 + L10: 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 + L11: 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 + L12: 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_Ext-4CNS-R + L11: 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 + L12: 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 + L11: 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_N-1CNS->C + L10: 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_N-Sp-5CS-4CCNSS + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 + L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + L10: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 + L6: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 + L9: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N + L7: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C + L8: Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C + L3: Root_N-4R->H_N-4CNOS-u1 + L4: Root_N-4R->H_N-4CNOS-u1_1R!H->O + L5: Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C + L5: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C + L6: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C + L6: Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + L4: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O + L5: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + L8: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 + L9: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + L9: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + L8: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 + L5: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS + L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C + L6: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + L7: Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C """ ) forbidden( - label="O2d", - group=""" + label = "O2d", + group = +""" 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( - label="OS_XH_birad_singlet", - group=""" + label = "OS_XH_birad_singlet", + group = +""" 1 *3 [O,S] u0 p3 {2,[S,D,T]} 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( - label="O_Orad", - group=""" -1 *2 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} -3 *4 H u0 {1,S} + label = "O_Srad", + group = +""" +1 *2 [O,S] u0 p2 {2,S} {3,S} +2 *3 [O,S] u1 p2 {1,S} +3 *4 H u0 {1,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( - label="XH_N_birad_singlet", - group=""" + label = "XH_N_birad_singlet", + group = +""" 1 *3 N u0 p2 {2,[S,D]} 2 *2 R!H ux {1,[S,D]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( - label="XH_birad_singlet", - group=""" + label = "XH_birad_singlet", + group = +""" 1 *3 [C,Si] u0 p1 {2,[S,D,T]} 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) forbidden( - label="XH_quadrad_singlet", - group=""" + label = "XH_quadrad_singlet", + group = +""" 1 *3 [C,Si] u0 p2 {2,[S,D,T]} 2 *2 R!H ux {1,[S,D,T]} {3,S} 3 *4 H u0 {2,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = """""", + longDesc = +""" """, ) + diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py index 2bfee6f223d..0cf15109841 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/rules.py @@ -7,3273 +7,3482 @@ """ entry( - index=485, - label="Y_rad_birad_trirad_quadrad;XH_Rrad_birad", - kinetics=ArrheniusEP( - A=(3e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=0, - shortDesc="""Default""", -) - -entry( - index=487, - label="O2b;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(7.23e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(15.99, "kcal/mol"), - Tmin=(700, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: i-C3H7 + O2 = HO2 + C3H6 + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(211.065,'m^3/(mol*s)'), n=1.40533, w0=(576945,'J/mol'), E0=(16272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01126358049348453, var=2.2286817499296356, Tref=1000.0, N=137, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 137 training reactions at node Root + Total Standard Deviation in ln(k): 3.021123350230915"""), + rank = 11, + shortDesc = """BM rule fitted to 137 training reactions at node Root +Total Standard Deviation in ln(k): 3.021123350230915""", + longDesc = +""" +BM rule fitted to 137 training reactions at node Root +Total Standard Deviation in ln(k): 3.021123350230915 +""", +) + +entry( + index = 2, + label = "Root_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(9445.08,'m^3/(mol*s)'), n=0.508694, w0=(543500,'J/mol'), E0=(-990.596,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8021051701158732, var=30.01095873466917, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R + Total Standard Deviation in ln(k): 15.510294010456205"""), + rank = 11, + shortDesc = """BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 15.510294010456205""", + longDesc = +""" +BM rule fitted to 45 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 15.510294010456205 +""", +) + +entry( + index = 3, + label = "Root_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(219.804,'m^3/(mol*s)'), n=1.42205, w0=(552000,'J/mol'), E0=(50333.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07130535463745602, var=3.640669304482096, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R + Total Standard Deviation in ln(k): 4.004301565335125"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 4.004301565335125""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 4.004301565335125 +""", +) + +entry( + index = 4, + label = "Root_4R->H", + kinetics = ArrheniusBM(A=(17085.5,'m^3/(mol*s)'), n=1.00205, w0=(591750,'J/mol'), E0=(67061.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007188943348771603, var=0.2709148414024463, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R->H',), comment="""BM rule fitted to 12 training reactions at node Root_4R->H + Total Standard Deviation in ln(k): 1.0615168637031318"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 1.0615168637031318""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_4R->H +Total Standard Deviation in ln(k): 1.0615168637031318 +""", +) + +entry( + index = 5, + label = "Root_N-4R->H", + kinetics = ArrheniusBM(A=(93.1776,'m^3/(mol*s)'), n=1.4801, w0=(596905,'J/mol'), E0=(23.239,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006180387938361382, var=2.098032515364293, Tref=1000.0, N=74, data_mean=0.0, correlation='Root_N-4R->H',), comment="""BM rule fitted to 74 training reactions at node Root_N-4R->H + Total Standard Deviation in ln(k): 2.919304514507989"""), + rank = 11, + shortDesc = """BM rule fitted to 74 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 2.919304514507989""", + longDesc = +""" +BM rule fitted to 74 training reactions at node Root_N-4R->H +Total Standard Deviation in ln(k): 2.919304514507989 +""", +) + +entry( + index = 6, + label = "Root_Ext-1R!H-R_4R->O", + kinetics = ArrheniusBM(A=(2.75017e+18,'m^3/(mol*s)'), n=-3.9301, w0=(563000,'J/mol'), E0=(80386.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09276657605815747, var=3.011300276946607, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O + Total Standard Deviation in ln(k): 3.711918376666456"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O +Total Standard Deviation in ln(k): 3.711918376666456""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_4R->O +Total Standard Deviation in ln(k): 3.711918376666456 +""", +) + +entry( + index = 7, + label = "Root_Ext-1R!H-R_N-4R->O", + kinetics = ArrheniusBM(A=(13564.2,'m^3/(mol*s)'), n=0.470009, w0=(536409,'J/mol'), E0=(-16264.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1185860084328203, var=34.56885654617875, Tref=1000.0, N=33, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O',), comment="""BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O + Total Standard Deviation in ln(k): 17.10997764410757"""), + rank = 11, + shortDesc = """BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O +Total Standard Deviation in ln(k): 17.10997764410757""", + longDesc = +""" +BM rule fitted to 33 training reactions at node Root_Ext-1R!H-R_N-4R->O +Total Standard Deviation in ln(k): 17.10997764410757 +""", +) + +entry( + index = 8, + label = "Root_Ext-2R!H-R_2R!H->C", + kinetics = ArrheniusBM(A=(4.08618e+20,'m^3/(mol*s)'), n=-4.37582, w0=(551000,'J/mol'), E0=(103613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2202160600853793, var=10.39330756070133, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C + Total Standard Deviation in ln(k): 9.528865376815661"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C +Total Standard Deviation in ln(k): 9.528865376815661""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_2R!H->C +Total Standard Deviation in ln(k): 9.528865376815661 +""", +) + +entry( + index = 9, + label = "Root_Ext-2R!H-R_N-2R!H->C", + kinetics = ArrheniusBM(A=(1273.64,'m^3/(mol*s)'), n=1.17018, w0=(552500,'J/mol'), E0=(39987.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05673151786327586, var=3.6789860426599743, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C + Total Standard Deviation in ln(k): 3.9877603244998157"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.9877603244998157""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.9877603244998157 +""", +) + +entry( + index = 10, + label = "Root_4R->H_Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(134417,'m^3/(mol*s)'), n=0.760068, w0=(591944,'J/mol'), E0=(73328,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.017301751919963533, var=0.2727982590527378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H',), comment="""BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 1.090546729162876"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.090546729162876""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_4R->H_Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 1.090546729162876 +""", +) + +entry( + index = 11, + label = "Root_4R->H_N-Sp-2R!H-1R!H", + kinetics = ArrheniusBM(A=(16039.5,'m^3/(mol*s)'), n=0.960818, w0=(591167,'J/mol'), E0=(59116.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02977097333687675, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H + Total Standard Deviation in ln(k): 0.07480144054491646"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.07480144054491646""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H +Total Standard Deviation in ln(k): 0.07480144054491646 +""", +) + +entry( + index = 12, + label = "Root_N-4R->H_4CNOS-u1", + kinetics = ArrheniusBM(A=(33.2765,'m^3/(mol*s)'), n=1.57455, w0=(595677,'J/mol'), E0=(2495.51,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005896437090739888, var=1.8220385479226, Tref=1000.0, N=62, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1',), comment="""BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 + Total Standard Deviation in ln(k): 2.720864875743989"""), + rank = 11, + shortDesc = """BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 +Total Standard Deviation in ln(k): 2.720864875743989""", + longDesc = +""" +BM rule fitted to 62 training reactions at node Root_N-4R->H_4CNOS-u1 +Total Standard Deviation in ln(k): 2.720864875743989 +""", +) + +entry( + index = 13, + label = "Root_N-4R->H_N-4CNOS-u1", + kinetics = ArrheniusBM(A=(9958.36,'m^3/(mol*s)'), n=1.02956, w0=(603250,'J/mol'), E0=(54279,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03669059532945314, var=0.23702390055722886, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1',), comment="""BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 + Total Standard Deviation in ln(k): 1.068194711584249"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 +Total Standard Deviation in ln(k): 1.068194711584249""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-4R->H_N-4CNOS-u1 +Total Standard Deviation in ln(k): 1.068194711584249 +""", +) + +entry( + index = 14, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R", + kinetics = ArrheniusBM(A=(0.631851,'m^3/(mol*s)'), n=1.38334, w0=(563000,'J/mol'), E0=(4656.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.29630937279034325, var=1.3223468183437184, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R + Total Standard Deviation in ln(k): 3.0498077298705226"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R +Total Standard Deviation in ln(k): 3.0498077298705226""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R +Total Standard Deviation in ln(k): 3.0498077298705226 +""", +) + +entry( + index = 15, + label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(1.70765e+07,'m^3/(mol*s)'), n=4.66546e-07, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9494596051172368, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 1.9534182263699047"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.9534182263699047""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.9534182263699047 +""", +) + +entry( + index = 16, + label = "Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.79584e+06,'m^3/(mol*s)'), n=-0.196833, w0=(535591,'J/mol'), E0=(53559.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0037403777898211976, var=0.7799706060483732, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R + Total Standard Deviation in ln(k): 1.779898653326379"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.779898653326379""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R +Total Standard Deviation in ln(k): 1.779898653326379 +""", +) + +entry( + index = 18, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H", + kinetics = ArrheniusBM(A=(0.433929,'m^3/(mol*s)'), n=1.96758, w0=(539000,'J/mol'), E0=(70245.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1692521391030103, var=6.079427974794933, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H + Total Standard Deviation in ln(k): 5.368230882682922"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H +Total Standard Deviation in ln(k): 5.368230882682922""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H +Total Standard Deviation in ln(k): 5.368230882682922 +""", +) + +entry( + index = 19, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H", + kinetics = ArrheniusBM(A=(5958.46,'m^3/(mol*s)'), n=0.568208, w0=(536000,'J/mol'), E0=(-32910.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.2867690498643043, var=55.8098478782717, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H',), comment="""BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Total Standard Deviation in ln(k): 23.23478535087143"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +Total Standard Deviation in ln(k): 23.23478535087143""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H +Total Standard Deviation in ln(k): 23.23478535087143 +""", +) + +entry( + index = 20, + label = "Root_Ext-2R!H-R_2R!H->C_4R->C", + kinetics = ArrheniusBM(A=(50000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(26972.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_2R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_Ext-2R!H-R_2R!H->C_N-4R->C", + kinetics = ArrheniusBM(A=(7.23e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(97648.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_2R!H->C_N-4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_2R!H->C_N-4R->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_Ext-2R!H-R_N-2R!H->C_4R->H", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(46201.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_4R->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_4R->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H", + kinetics = ArrheniusBM(A=(3.55396e+06,'m^3/(mol*s)'), n=0.0868444, w0=(550833,'J/mol'), E0=(77421.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.000652761627062249, var=0.3548234455961088, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H + Total Standard Deviation in ln(k): 1.1958018205112724"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H +Total Standard Deviation in ln(k): 1.1958018205112724""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H +Total Standard Deviation in ln(k): 1.1958018205112724 +""", +) + +entry( + index = 24, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1", + kinetics = ArrheniusBM(A=(240554,'m^3/(mol*s)'), n=0.681806, w0=(599125,'J/mol'), E0=(74070.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11637774989113545, var=0.5068220816987241, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1',), comment="""BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 + Total Standard Deviation in ln(k): 1.7196061325740737"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 +Total Standard Deviation in ln(k): 1.7196061325740737""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1 +Total Standard Deviation in ln(k): 1.7196061325740737 +""", +) + +entry( + index = 25, + label = "Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 26, + label = "Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(557500,'J/mol'), E0=(55750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_1R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 27, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C", + kinetics = ArrheniusBM(A=(16039.5,'m^3/(mol*s)'), n=0.960818, w0=(608000,'J/mol'), E0=(60800,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 1.1252886418431154"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.1252886418431154""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 1.1252886418431154 +""", +) + +entry( + index = 28, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O", + kinetics = ArrheniusBM(A=(4.86137,'m^3/(mol*s)'), n=1.88298, w0=(647000,'J/mol'), E0=(-2980.15,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2591287082868978, var=3.746723415601589, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O',), comment="""BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O + Total Standard Deviation in ln(k): 4.531533543179482"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O +Total Standard Deviation in ln(k): 4.531533543179482""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O +Total Standard Deviation in ln(k): 4.531533543179482 +""", +) + +entry( + index = 29, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O", + kinetics = ArrheniusBM(A=(63.3186,'m^3/(mol*s)'), n=1.4714, w0=(567450,'J/mol'), E0=(-1407.03,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004295895700507421, var=1.692299905031995, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O',), comment="""BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O + Total Standard Deviation in ln(k): 2.6187220517465106"""), + rank = 11, + shortDesc = """BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O +Total Standard Deviation in ln(k): 2.6187220517465106""", + longDesc = +""" +BM rule fitted to 40 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O +Total Standard Deviation in ln(k): 2.6187220517465106 +""", +) + +entry( + index = 30, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O", + kinetics = ArrheniusBM(A=(6.06985e+07,'m^3/(mol*s)'), n=-0.0727699, w0=(665667,'J/mol'), E0=(73198.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0730570062729807, var=4.7084908975045465, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O + Total Standard Deviation in ln(k): 7.046209272340443"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O +Total Standard Deviation in ln(k): 7.046209272340443""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O +Total Standard Deviation in ln(k): 7.046209272340443 +""", +) + +entry( + index = 31, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O", + kinetics = ArrheniusBM(A=(10895.1,'m^3/(mol*s)'), n=1.01432, w0=(582444,'J/mol'), E0=(55106.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.009342386299330369, var=0.25836087721149187, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O + Total Standard Deviation in ln(k): 1.042464370909332"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.042464370909332""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.042464370909332 +""", +) + +entry( + index = 32, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(1.02976e+08,'m^3/(mol*s)'), n=-1.08436, w0=(563000,'J/mol'), E0=(46128.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09151076886860776, var=0.2905474551235391, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 1.3105279586067948"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.3105279586067948""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 1.3105279586067948 +""", +) + +entry( + index = 33, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H", + kinetics = ArrheniusBM(A=(602200,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(40463,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 35, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C", + kinetics = ArrheniusBM(A=(3.54362e+06,'m^3/(mol*s)'), n=-0.187345, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0005435713900316853, var=1.2012760832834504, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C + Total Standard Deviation in ln(k): 2.1986103517020235"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +Total Standard Deviation in ln(k): 2.1986103517020235""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +Total Standard Deviation in ln(k): 2.1986103517020235 +""", +) + +entry( + index = 36, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C", + kinetics = ArrheniusBM(A=(4.55971e+06,'m^3/(mol*s)'), n=-0.222135, w0=(526500,'J/mol'), E0=(52650,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01226519497806337, var=0.009633055594024382, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C + Total Standard Deviation in ln(k): 0.22757807355262039"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C +Total Standard Deviation in ln(k): 0.22757807355262039""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C +Total Standard Deviation in ln(k): 0.22757807355262039 +""", +) + +entry( + index = 37, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R", + kinetics = ArrheniusBM(A=(1.7265,'m^3/(mol*s)'), n=1.78155, w0=(539000,'J/mol'), E0=(71042.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2864715707319417, var=8.102447089509363, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R + Total Standard Deviation in ln(k): 6.426215660910921"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R +Total Standard Deviation in ln(k): 6.426215660910921""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R +Total Standard Deviation in ln(k): 6.426215660910921 +""", +) + +entry( + index = 38, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R", + kinetics = ArrheniusBM(A=(17549.8,'m^3/(mol*s)'), n=0.428311, w0=(534500,'J/mol'), E0=(-14543.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.582895962257546, var=62.60541265629812, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R',), comment="""BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R + Total Standard Deviation in ln(k): 24.8644332369221"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R +Total Standard Deviation in ln(k): 24.8644332369221""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R +Total Standard Deviation in ln(k): 24.8644332369221 +""", +) + +entry( + index = 39, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C", + kinetics = ArrheniusBM(A=(4.56235e+06,'m^3/(mol*s)'), n=-0.16, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.305460834090209e-17, var=0.26130883078297484, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C + Total Standard Deviation in ln(k): 1.0247880034798968"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C +Total Standard Deviation in ln(k): 1.0247880034798968""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C +Total Standard Deviation in ln(k): 1.0247880034798968 +""", +) + +entry( + index = 40, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C", + kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 41, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_4CNO->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 42, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O", + kinetics = ArrheniusBM(A=(23777.5,'m^3/(mol*s)'), n=0.682531, w0=(540750,'J/mol'), E0=(64614.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6075970314782776, var=0.6553537765114736, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O + Total Standard Deviation in ln(k): 3.149537412505626"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O +Total Standard Deviation in ln(k): 3.149537412505626""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O +Total Standard Deviation in ln(k): 3.149537412505626 +""", +) + +entry( + index = 43, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O", + kinetics = ArrheniusBM(A=(1151.49,'m^3/(mol*s)'), n=1.37766, w0=(657250,'J/mol'), E0=(60077.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.03633496085430713, var=0.028750657654443026, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O + Total Standard Deviation in ln(k): 0.43121712987894956"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O +Total Standard Deviation in ln(k): 0.43121712987894956""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O +Total Standard Deviation in ln(k): 0.43121712987894956 +""", +) + +entry( + index = 44, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O", + kinetics = ArrheniusBM(A=(358904,'m^3/(mol*s)'), n=0.629663, w0=(579750,'J/mol'), E0=(76357.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18777365918498876, var=0.5057209361704464, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O + Total Standard Deviation in ln(k): 1.897441595632223"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.897441595632223""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O +Total Standard Deviation in ln(k): 1.897441595632223 +""", +) + +entry( + index = 45, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(545000,'J/mol'), E0=(54500,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 46, + label = "Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(671000,'J/mol'), E0=(67100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_N-Sp-2R!H-1R!H_N-1R!H->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 47, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(7.43489e+07,'m^3/(mol*s)'), n=-0.0998224, w0=(662885,'J/mol'), E0=(44766.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.7298065405965491, var=4.858257525622271, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C',), comment="""BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C + Total Standard Deviation in ln(k): 6.252412638771265"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 6.252412638771265""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 6.252412638771265 +""", +) + +entry( + index = 48, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(0.847891,'m^3/(mol*s)'), n=2.07148, w0=(624056,'J/mol'), E0=(-9108.61,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3066934194206129, var=3.646168388500196, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 4.598616635309227"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 4.598616635309227""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 4.598616635309227 +""", +) + +entry( + index = 49, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O", + kinetics = ArrheniusBM(A=(336.66,'m^3/(mol*s)'), n=1.32779, w0=(590706,'J/mol'), E0=(-8150.35,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00558337269774861, var=1.4985896104748897, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O',), comment="""BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O + Total Standard Deviation in ln(k): 2.4681630030595403"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O +Total Standard Deviation in ln(k): 2.4681630030595403""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O +Total Standard Deviation in ln(k): 2.4681630030595403 +""", +) + +entry( + index = 50, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O", + kinetics = ArrheniusBM(A=(32.606,'m^3/(mol*s)'), n=1.47916, w0=(550261,'J/mol'), E0=(62814.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024499240070432513, var=1.3407175726784197, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O',), comment="""BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O + Total Standard Deviation in ln(k): 2.38282578132325"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O +Total Standard Deviation in ln(k): 2.38282578132325""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O +Total Standard Deviation in ln(k): 2.38282578132325 +""", +) + +entry( + index = 51, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C", + kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 52, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C", + kinetics = ArrheniusBM(A=(1.99016e+08,'m^3/(mol*s)'), n=-0.225563, w0=(670750,'J/mol'), E0=(75059.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2522028424953557, var=6.0581551465221715, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C + Total Standard Deviation in ln(k): 8.080556867668387"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C +Total Standard Deviation in ln(k): 8.080556867668387""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C +Total Standard Deviation in ln(k): 8.080556867668387 +""", +) + +entry( + index = 53, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(15938.6,'m^3/(mol*s)'), n=0.994035, w0=(571333,'J/mol'), E0=(58835.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.032911533750999235, var=0.2853175032213902, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 1.153523940801922"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.153523940801922""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.153523940801922 +""", +) + +entry( + index = 54, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(11361.3,'m^3/(mol*s)'), n=0.960818, w0=(604667,'J/mol'), E0=(60466.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02977097491065517, var=1.805559322863034e-35, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 0.0748014444991336"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.0748014444991336""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.0748014444991336 +""", +) + +entry( + index = 55, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=-2.70943e-08, w0=(563000,'J/mol'), E0=(19737.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.435288686813596e-10, var=5.162895344862459e-19, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Total Standard Deviation in ln(k): 3.0573748226362496e-09"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.0573748226362496e-09""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +Total Standard Deviation in ln(k): 3.0573748226362496e-09 +""", +) + +entry( + index = 56, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(10974.5,'m^3/(mol*s)'), n=2.73044e-07, w0=(563000,'J/mol'), E0=(19809.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.2290956255676566e-17, var=0.06917824979652494, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.5272805777722495"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.5272805777722495""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.5272805777722495 +""", +) + +entry( + index = 57, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(3.28526e+06,'m^3/(mol*s)'), n=-0.168394, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0006212264085765338, var=1.4218690013356239, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R',), comment="""BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R + Total Standard Deviation in ln(k): 2.3920500512879865"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.3920500512879865""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R +Total Standard Deviation in ln(k): 2.3920500512879865 +""", +) + +entry( + index = 58, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H", + kinetics = ArrheniusBM(A=(904000,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 59, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H", + kinetics = ArrheniusBM(A=(1.02405e+07,'m^3/(mol*s)'), n=-0.333202, w0=(515000,'J/mol'), E0=(51500,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.27677043112298655, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H + Total Standard Deviation in ln(k): 0.6954030932738355"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H +Total Standard Deviation in ln(k): 0.6954030932738355""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H +Total Standard Deviation in ln(k): 0.6954030932738355 +""", +) + +entry( + index = 60, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R", + kinetics = ArrheniusBM(A=(84300,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(76690.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 61, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R", + kinetics = ArrheniusBM(A=(5.7233e-06,'m^3/(mol*s)'), n=3.63493, w0=(539000,'J/mol'), E0=(10543.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004220313209984355, var=8.94173911161422, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R + Total Standard Deviation in ln(k): 6.005311154003196"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R +Total Standard Deviation in ln(k): 6.005311154003196""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R +Total Standard Deviation in ln(k): 6.005311154003196 +""", +) + +entry( + index = 62, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS", + kinetics = ArrheniusBM(A=(964000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(92497.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Sp-6R!H-4CHNS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 63, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS", + kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S", + kinetics = ArrheniusBM(A=(1.27667e-13,'m^3/(mol*s)'), n=4.8323, w0=(527000,'J/mol'), E0=(25354.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=10.238614422136449, var=279.3313223037818, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S + Total Standard Deviation in ln(k): 59.23071623718318"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S +Total Standard Deviation in ln(k): 59.23071623718318""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S +Total Standard Deviation in ln(k): 59.23071623718318 +""", +) + +entry( + index = 65, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S", + kinetics = ArrheniusBM(A=(365253,'m^3/(mol*s)'), n=0.0895424, w0=(535864,'J/mol'), E0=(4633.75,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8281757095360616, var=15.207890755227291, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S + Total Standard Deviation in ln(k): 12.411330975974792"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S +Total Standard Deviation in ln(k): 12.411330975974792""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S +Total Standard Deviation in ln(k): 12.411330975974792 +""", +) + +entry( + index = 66, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1", + kinetics = ArrheniusBM(A=(1.15e+07,'m^3/(mol*s)'), n=-0.32, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 67, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1", + kinetics = ArrheniusBM(A=(1.81e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 68, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(547000,'J/mol'), E0=(47358.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_4CN->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 69, + label = "Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-2R!H->C_N-4R->H_N-4CNO->O_N-4CN->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 70, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C", + kinetics = ArrheniusBM(A=(2e+07,'m^3/(mol*s)'), n=0, w0=(666000,'J/mol'), E0=(66600,'J/mol'), Tmin=(295,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 71, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(648500,'J/mol'), E0=(59319.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C", + kinetics = ArrheniusBM(A=(48750,'m^3/(mol*s)'), n=0.958373, w0=(589333,'J/mol'), E0=(58933.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.47580866012507, var=4.807609562897205, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C + Total Standard Deviation in ln(k): 8.103696573709435"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C +Total Standard Deviation in ln(k): 8.103696573709435""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C +Total Standard Deviation in ln(k): 8.103696573709435 +""", +) + +entry( + index = 73, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C", + kinetics = ArrheniusBM(A=(12490.1,'m^3/(mol*s)'), n=1.0397, w0=(570167,'J/mol'), E0=(68188.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023704145862347308, var=0.7277245335318464, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C + Total Standard Deviation in ln(k): 1.7697329354950213"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C +Total Standard Deviation in ln(k): 1.7697329354950213""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C +Total Standard Deviation in ln(k): 1.7697329354950213 +""", +) + +entry( + index = 74, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R", + kinetics = ArrheniusBM(A=(2.64485e+07,'m^3/(mol*s)'), n=-0.132719, w0=(662045,'J/mol'), E0=(32116.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0510078349133705, var=2.263935109688879, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R',), comment="""BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R + Total Standard Deviation in ln(k): 3.144560699232883"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R +Total Standard Deviation in ln(k): 3.144560699232883""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R +Total Standard Deviation in ln(k): 3.144560699232883 +""", +) + +entry( + index = 75, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C", + kinetics = ArrheniusBM(A=(8.49e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 76, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 77, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O", + kinetics = ArrheniusBM(A=(127.138,'m^3/(mol*s)'), n=1.57348, w0=(653000,'J/mol'), E0=(4452.52,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.9155328033681194, var=28.66315200497933, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Total Standard Deviation in ln(k): 20.570968575960745"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +Total Standard Deviation in ln(k): 20.570968575960745""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O +Total Standard Deviation in ln(k): 20.570968575960745 +""", +) + +entry( + index = 78, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O", + kinetics = ArrheniusBM(A=(0.864362,'m^3/(mol*s)'), n=2.04909, w0=(609583,'J/mol'), E0=(-311.902,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3524242618291431, var=5.122711251797606, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O + Total Standard Deviation in ln(k): 5.422886644907272"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O +Total Standard Deviation in ln(k): 5.422886644907272""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O +Total Standard Deviation in ln(k): 5.422886644907272 +""", +) + +entry( + index = 79, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R", + kinetics = ArrheniusBM(A=(202.633,'m^3/(mol*s)'), n=1.393, w0=(597000,'J/mol'), E0=(-5139.23,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06911874917151527, var=4.397702883000043, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R + Total Standard Deviation in ln(k): 4.377735130161602"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R +Total Standard Deviation in ln(k): 4.377735130161602""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R +Total Standard Deviation in ln(k): 4.377735130161602 +""", +) + +entry( + index = 80, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(625.943,'m^3/(mol*s)'), n=1.27875, w0=(575333,'J/mol'), E0=(57533.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03990583248034886, var=0.24629950025387834, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS',), comment="""BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 1.0951872704960075"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.0951872704960075""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.0951872704960075 +""", +) + +entry( + index = 81, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(330.615,'m^3/(mol*s)'), n=1.27907, w0=(604667,'J/mol'), E0=(60466.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03980613352150107, var=0.0, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 0.10001541085804289"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.10001541085804289""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 0.10001541085804289 +""", +) + +entry( + index = 82, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R", + kinetics = ArrheniusBM(A=(373.459,'m^3/(mol*s)'), n=1.26122, w0=(547200,'J/mol'), E0=(46931,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.09318681774672263, var=0.1421306232878116, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R',), comment="""BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R + Total Standard Deviation in ln(k): 0.9899271731946009"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R +Total Standard Deviation in ln(k): 0.9899271731946009""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R +Total Standard Deviation in ln(k): 0.9899271731946009 +""", +) + +entry( + index = 83, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C", + kinetics = ArrheniusBM(A=(30.9211,'m^3/(mol*s)'), n=1.45757, w0=(548688,'J/mol'), E0=(78196.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2556974699678075, var=0.6728411382279629, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C',), comment="""BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C + Total Standard Deviation in ln(k): 2.2868778768615523"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C +Total Standard Deviation in ln(k): 2.2868778768615523""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C +Total Standard Deviation in ln(k): 2.2868778768615523 +""", +) + +entry( + index = 84, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C", + kinetics = ArrheniusBM(A=(238.944,'m^3/(mol*s)'), n=1.2433, w0=(558900,'J/mol'), E0=(34984.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012581813448375246, var=0.5817728263131192, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C + Total Standard Deviation in ln(k): 1.5322535742673742"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C +Total Standard Deviation in ln(k): 1.5322535742673742""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C +Total Standard Deviation in ln(k): 1.5322535742673742 +""", +) + +entry( + index = 85, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C", + kinetics = ArrheniusBM(A=(9.04e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 86, + label = "Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(662000,'J/mol'), E0=(47976.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 87, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(33706.5,'m^3/(mol*s)'), n=0.959594, w0=(564500,'J/mol'), E0=(56450,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1948601205724478, var=0.35256865674022686, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 1.6799597049858794"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 1.6799597049858794""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 1.6799597049858794 +""", +) + +entry( + index = 88, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(9237.74,'m^3/(mol*s)'), n=1.04888, w0=(574750,'J/mol'), E0=(56238.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010334634855692922, var=0.2652013577163164, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 1.058358967033491"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.058358967033491""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.058358967033491 +""", +) + +entry( + index = 89, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 90, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(11361.3,'m^3/(mol*s)'), n=0.960818, w0=(621500,'J/mol'), E0=(62150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4478648794535599, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 1.1252886418431154"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.1252886418431154""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.1252886418431154 +""", +) + +entry( + index = 91, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=-2.10203e-08, w0=(563000,'J/mol'), E0=(21006.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.0"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.0""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.0 +""", +) + +entry( + index = 92, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_Sp-7R!H#4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 93, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C", + kinetics = ArrheniusBM(A=(2.96901e+06,'m^3/(mol*s)'), n=-0.196459, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0007247616677251713, var=0.7512272601497324, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C + Total Standard Deviation in ln(k): 1.7393924065119997"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C +Total Standard Deviation in ln(k): 1.7393924065119997""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C +Total Standard Deviation in ln(k): 1.7393924065119997 +""", +) + +entry( + index = 94, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(763000,'m^3/(mol*s)'), n=0, w0=(515000,'J/mol'), E0=(51500,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_N-4HS->H_Ext-4S-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 95, + label = "Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R", + kinetics = ArrheniusBM(A=(2.89e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(85952.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R_Ext-4CHNS-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 96, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(515000,'J/mol'), E0=(39525.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_6R!H->S_Ext-2R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 97, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C", + kinetics = ArrheniusBM(A=(779957,'m^3/(mol*s)'), n=0.0248232, w0=(537950,'J/mol'), E0=(22331.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6732134459096422, var=1.1082236828190586, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C',), comment="""BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C + Total Standard Deviation in ln(k): 3.8019198602869193"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C +Total Standard Deviation in ln(k): 3.8019198602869193""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C +Total Standard Deviation in ln(k): 3.8019198602869193 +""", +) + +entry( + index = 98, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C", + kinetics = ArrheniusBM(A=(7.19e-07,'m^3/(mol*s)'), n=3.13, w0=(515000,'J/mol'), E0=(51500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_N-4CHNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 99, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(3.61e+06,'m^3/(mol*s)'), n=0, w0=(549500,'J/mol'), E0=(54950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 100, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(48483.4,'m^3/(mol*s)'), n=0.959594, w0=(609250,'J/mol'), E0=(60925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6761713695632989, var=0.41113237262952895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C + Total Standard Deviation in ln(k): 2.984351249045606"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.984351249045606""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.984351249045606 +""", +) + +entry( + index = 101, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C", + kinetics = ArrheniusBM(A=(400,'m^3/(mol*s)'), n=1.5, w0=(564000,'J/mol'), E0=(56400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 102, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(26.4856,'m^3/(mol*s)'), n=1.82402, w0=(573250,'J/mol'), E0=(52116.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.20147811603791788, var=0.27148248712845674, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C + Total Standard Deviation in ln(k): 1.5507732128102802"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5507732128102802""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.5507732128102802 +""", +) + +entry( + index = 103, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS", + kinetics = ArrheniusBM(A=(7.38112e+07,'m^3/(mol*s)'), n=-3.24554e-09, w0=(655500,'J/mol'), E0=(7107.41,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06280608228446091, var=6.8952486502763435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS + Total Standard Deviation in ln(k): 5.421999069670699"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +Total Standard Deviation in ln(k): 5.421999069670699""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +Total Standard Deviation in ln(k): 5.421999069670699 +""", +) + +entry( + index = 104, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS", + kinetics = ArrheniusBM(A=(1.33617e+07,'m^3/(mol*s)'), n=-0.103414, w0=(663500,'J/mol'), E0=(25127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04090083298548687, var=1.1654817577770016, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS + Total Standard Deviation in ln(k): 2.2670273905941976"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS +Total Standard Deviation in ln(k): 2.2670273905941976""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS +Total Standard Deviation in ln(k): 2.2670273905941976 +""", +) + +entry( + index = 105, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R", + kinetics = ArrheniusBM(A=(8.34831e-40,'m^3/(mol*s)'), n=13.7834, w0=(648500,'J/mol'), E0=(-48242.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.1311443344629586, var=3.4442370952847847, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R + Total Standard Deviation in ln(k): 9.075152857245785"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R +Total Standard Deviation in ln(k): 9.075152857245785""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R +Total Standard Deviation in ln(k): 9.075152857245785 +""", +) + +entry( + index = 106, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(638000,'J/mol'), E0=(77381.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_4CN->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 107, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C", + kinetics = ArrheniusBM(A=(44.6418,'m^3/(mol*s)'), n=1.56985, w0=(603900,'J/mol'), E0=(22091.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1610562744436888, var=4.093886631501787, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C + Total Standard Deviation in ln(k): 4.46091569890246"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C +Total Standard Deviation in ln(k): 4.46091569890246""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C +Total Standard Deviation in ln(k): 4.46091569890246 +""", +) + +entry( + index = 108, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0", + kinetics = ArrheniusBM(A=(41.769,'m^3/(mol*s)'), n=1.71947, w0=(595400,'J/mol'), E0=(23393.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.059443513509909215, var=0.4132725572855109, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Total Standard Deviation in ln(k): 1.4381251318640216"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 +Total Standard Deviation in ln(k): 1.4381251318640216""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 +Total Standard Deviation in ln(k): 1.4381251318640216 +""", +) + +entry( + index = 109, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0", + kinetics = ArrheniusBM(A=(564726,'m^3/(mol*s)'), n=-0.242464, w0=(599667,'J/mol'), E0=(42555.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.455757428679977, var=11.56486943123057, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 + Total Standard Deviation in ln(k): 12.987779484083884"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 +Total Standard Deviation in ln(k): 12.987779484083884""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0 +Total Standard Deviation in ln(k): 12.987779484083884 +""", +) + +entry( + index = 110, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(1004.69,'m^3/(mol*s)'), n=1.27744, w0=(576500,'J/mol'), E0=(57650,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2983662469973947, var=5.131928286299004, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 7.803705422168636"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 7.803705422168636""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 7.803705422168636 +""", +) + +entry( + index = 111, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(556.026,'m^3/(mol*s)'), n=1.27907, w0=(574750,'J/mol'), E0=(57475,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03980613384668196, var=0.21353467318894948, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 1.0263997235150666"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.0263997235150666""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.0263997235150666 +""", +) + +entry( + index = 112, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 113, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(330.615,'m^3/(mol*s)'), n=1.27907, w0=(621500,'J/mol'), E0=(62150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570073, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 1.5045994199924806"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.5045994199924806""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 1.5045994199924806 +""", +) + +entry( + index = 114, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS", + kinetics = ArrheniusBM(A=(3.61e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_Sp-5R!H#4CCCNNNSSS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 115, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS", + kinetics = ArrheniusBM(A=(369.15,'m^3/(mol*s)'), n=1.26281, w0=(548111,'J/mol'), E0=(46919.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.19390939481463373, var=0.18238905447925002, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS',), comment="""BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Total Standard Deviation in ln(k): 1.3433723769367325"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +Total Standard Deviation in ln(k): 1.3433723769367325""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +Total Standard Deviation in ln(k): 1.3433723769367325 +""", +) + +entry( + index = 116, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C", + kinetics = ArrheniusBM(A=(265.595,'m^3/(mol*s)'), n=1.19634, w0=(550667,'J/mol'), E0=(55066.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03752710350769617, var=2.3527370323157824, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C + Total Standard Deviation in ln(k): 3.1692790336585617"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C +Total Standard Deviation in ln(k): 3.1692790336585617""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C +Total Standard Deviation in ln(k): 3.1692790336585617 +""", +) + +entry( + index = 117, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C", + kinetics = ArrheniusBM(A=(12.3143,'m^3/(mol*s)'), n=1.5703, w0=(547500,'J/mol'), E0=(78127.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3006228376348046, var=0.597653593422656, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C + Total Standard Deviation in ln(k): 2.3051555325691324"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C +Total Standard Deviation in ln(k): 2.3051555325691324""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C +Total Standard Deviation in ln(k): 2.3051555325691324 +""", +) + +entry( + index = 118, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(260.548,'m^3/(mol*s)'), n=1.2433, w0=(537333,'J/mol'), E0=(31366,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.010636409468894204, var=1.4552981397233726, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 2.445151611974016"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.445151611974016""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.445151611974016 +""", +) + +entry( + index = 119, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(209.849,'m^3/(mol*s)'), n=1.2433, w0=(591250,'J/mol'), E0=(59125,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5787018105298811, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 1.4540246495725655"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.4540246495725655""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.4540246495725655 +""", +) + +entry( + index = 120, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) -pg. 931-932: Discussion on evaluated data - -Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported - -value. Author notes that more recent work on C2H5+O2 suggested that the -addition and disproportionation rxns may be coupled through a common intermediate. -For the time being, the author decided to recommend the only experimentally -reported rate coefficient, only for temperatures above 700K, as they note the -addition rxn should be the predominant rxn at lower temperatures. -MRH 30-Aug-2009 - -Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index=488, - label="CH2_triplet;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(3.01e13, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 - -pg. 944: Discussion on evaluated data - -Entry 42,26: No data available at the time. Author suggests this is a minor channel, - -stating the main process should be combination, leading to chemically activated -i-butyl radical. Rate coefficient is estimate. -MRH 30-Aug-2009 -""", -) - -entry( - index=489, - label="H_rad;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(3.61e12, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + i-C3H7 --> C3H6 + H2 - -pg. 932: Discussion on evaluated data - -Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient - -expression equal to double the rate expression of H+C2H5=H2+C2H4. -MRH 30-Aug-2009 +entry( + index = 121, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(500,'m^3/(mol*s)'), n=1.5, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 122, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 123, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(4747.78,'m^3/(mol*s)'), n=1.1268, w0=(573833,'J/mol'), E0=(53979.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015461369399676534, var=0.5264999263267074, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 1.4934897420245925"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.4934897420245925""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 1.4934897420245925 +""", +) + +entry( + index = 124, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 125, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 126, + label = "Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(10000,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(20706.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R_Ext-1R!H-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 127, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C", + kinetics = ArrheniusBM(A=(4.90603e+06,'m^3/(mol*s)'), n=-0.235751, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0008697138710928922, var=0.39521319869048593, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C + Total Standard Deviation in ln(k): 1.2624816505233833"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C +Total Standard Deviation in ln(k): 1.2624816505233833""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C +Total Standard Deviation in ln(k): 1.2624816505233833 +""", +) + +entry( + index = 128, + label = "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", + kinetics = ArrheniusBM(A=(241000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 129, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + kinetics = ArrheniusBM(A=(6.03e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 130, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C", + kinetics = ArrheniusBM(A=(772178,'m^3/(mol*s)'), n=0.0249446, w0=(537833,'J/mol'), E0=(23950.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5224495907336478, var=0.6251865196623992, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C',), comment="""BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C + Total Standard Deviation in ln(k): 2.8978061230720504"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +Total Standard Deviation in ln(k): 2.8978061230720504""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C +Total Standard Deviation in ln(k): 2.8978061230720504 +""", +) + +entry( + index = 131, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N", + kinetics = ArrheniusBM(A=(720,'m^3/(mol*s)'), n=1.5, w0=(576500,'J/mol'), E0=(57650,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 132, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(642000,'J/mol'), E0=(64200,'J/mol'), Tmin=(300,'K'), Tmax=(1000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_N-2R!H->C_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 133, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N", + kinetics = ArrheniusBM(A=(240,'m^3/(mol*s)'), n=1.5, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 134, + label = "Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N", + kinetics = ArrheniusBM(A=(480,'m^3/(mol*s)'), n=1.5, w0=(612000,'J/mol'), E0=(63724.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_N-1CN->C_N-2R!H->C_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 135, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C", + kinetics = ArrheniusBM(A=(3.01e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 136, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.81e+08,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56853,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 137, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R", + kinetics = ArrheniusBM(A=(2.85561e+07,'m^3/(mol*s)'), n=-0.375, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.305460834090209e-17, var=0.06912283083491383, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + Total Standard Deviation in ln(k): 0.5270693322083513"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +Total Standard Deviation in ln(k): 0.5270693322083513""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +Total Standard Deviation in ln(k): 0.5270693322083513 +""", +) + +entry( + index = 138, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(1.81e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(56999.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 139, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C", + kinetics = ArrheniusBM(A=(5.1898e+06,'m^3/(mol*s)'), n=-3.43792e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4852771291652849e-07, var=1.4637540075814492, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C + Total Standard Deviation in ln(k): 2.4254431787653163"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C +Total Standard Deviation in ln(k): 2.4254431787653163""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C +Total Standard Deviation in ln(k): 2.4254431787653163 +""", +) + +entry( + index = 140, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C", + kinetics = ArrheniusBM(A=(2.63176e+08,'m^3/(mol*s)'), n=-0.401293, w0=(679500,'J/mol'), E0=(37186.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1741100101612896, var=4.186068487337028, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C + Total Standard Deviation in ln(k): 7.051689842241445"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C +Total Standard Deviation in ln(k): 7.051689842241445""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C +Total Standard Deviation in ln(k): 7.051689842241445 +""", +) + +entry( + index = 141, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N", + kinetics = ArrheniusBM(A=(0.0294,'m^3/(mol*s)'), n=2.69, w0=(662000,'J/mol'), E0=(33464.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 142, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(635000,'J/mol'), E0=(6270.39,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_N-2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 143, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R", + kinetics = ArrheniusBM(A=(1.76809e+09,'m^3/(mol*s)'), n=-0.613668, w0=(598500,'J/mol'), E0=(43328.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.47302926670052275, var=7.002677954598716, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R + Total Standard Deviation in ln(k): 6.493560675869729"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R +Total Standard Deviation in ln(k): 6.493560675869729""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R +Total Standard Deviation in ln(k): 6.493560675869729 +""", +) + +entry( + index = 144, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(625500,'J/mol'), E0=(51859.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 145, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(35268.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_N-2NOS->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 146, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(55.3682,'m^3/(mol*s)'), n=1.72068, w0=(573833,'J/mol'), E0=(26330,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.16555948575625073, var=0.14398858117357702, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 1.1766919183137672"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.1766919183137672""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 1.1766919183137672 +""", +) + +entry( + index = 147, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(27.368,'m^3/(mol*s)'), n=1.71766, w0=(627750,'J/mol'), E0=(62775,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8809875394276374, var=0.011502560091510204, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 2.4285443457657907"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.4285443457657907""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 2.4285443457657907 +""", +) + +entry( + index = 148, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(7.23e+06,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(92345.7,'J/mol'), Tmin=(700,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 149, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS", + kinetics = ArrheniusBM(A=(587946,'m^3/(mol*s)'), n=-0.248363, w0=(618000,'J/mol'), E0=(21389.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.394125347182226, var=15.830042173788614, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS + Total Standard Deviation in ln(k): 11.479064056591858"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 11.479064056591858""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS +Total Standard Deviation in ln(k): 11.479064056591858 +""", +) + +entry( + index = 150, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(563000,'J/mol'), E0=(56300,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 151, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(3.6,'m^3/(mol*s)'), n=2, w0=(590000,'J/mol'), E0=(59000,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 152, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N", + kinetics = ArrheniusBM(A=(467.561,'m^3/(mol*s)'), n=1.27907, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570074, var=0.9609060278364029, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N + Total Standard Deviation in ln(k): 3.469757305105129"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N +Total Standard Deviation in ln(k): 3.469757305105129""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N +Total Standard Deviation in ln(k): 3.469757305105129 +""", +) + +entry( + index = 153, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N", + kinetics = ArrheniusBM(A=(661.23,'m^3/(mol*s)'), n=1.27907, w0=(601500,'J/mol'), E0=(60150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5988305691570073, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N + Total Standard Deviation in ln(k): 1.5045994199924806"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N +Total Standard Deviation in ln(k): 1.5045994199924806""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N +Total Standard Deviation in ln(k): 1.5045994199924806 +""", +) + +entry( + index = 154, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(558500,'J/mol'), E0=(55850,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 155, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 156, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S", + kinetics = ArrheniusBM(A=(979000,'m^3/(mol*s)'), n=0, w0=(537500,'J/mol'), E0=(38210.6,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_2R!H->S +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 157, + label = "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", + kinetics = ArrheniusBM(A=(363.33,'m^3/(mol*s)'), n=1.26517, w0=(549438,'J/mol'), E0=(41379.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1533575328403071, var=0.10389045665815419, Tref=1000.0, N=8, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 8 training reactions at 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 + Total Standard Deviation in ln(k): 1.031487497319548"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at 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 +Total Standard Deviation in ln(k): 1.031487497319548""", + longDesc = +""" +BM rule fitted to 8 training reactions at 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 +Total Standard Deviation in ln(k): 1.031487497319548 +""", +) + +entry( + index = 158, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C", + kinetics = ArrheniusBM(A=(460.84,'m^3/(mol*s)'), n=1.19515, w0=(552500,'J/mol'), E0=(55250,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1546561267678964, var=0.37853885495848577, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C + Total Standard Deviation in ln(k): 1.6220067411055652"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C +Total Standard Deviation in ln(k): 1.6220067411055652""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C +Total Standard Deviation in ln(k): 1.6220067411055652 +""", +) + +entry( + index = 159, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C", + kinetics = ArrheniusBM(A=(0.81,'m^3/(mol*s)'), n=1.87, w0=(547000,'J/mol'), E0=(54700,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_N-Sp-2R!H-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 160, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C", + kinetics = ArrheniusBM(A=(69.6524,'m^3/(mol*s)'), n=1.34293, w0=(544000,'J/mol'), E0=(54400,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.43780050013999694, var=0.5999111817527254, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C + Total Standard Deviation in ln(k): 2.6527474307051118"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 2.6527474307051118""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C +Total Standard Deviation in ln(k): 2.6527474307051118 +""", +) + +entry( + index = 161, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C", + kinetics = ArrheniusBM(A=(0.725143,'m^3/(mol*s)'), n=1.93933, w0=(549833,'J/mol'), E0=(76446.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.008417366290780803, var=1.809976781745819, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C + Total Standard Deviation in ln(k): 2.718227067151954"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.718227067151954""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C +Total Standard Deviation in ln(k): 2.718227067151954 +""", +) + +entry( + index = 162, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N", + kinetics = ArrheniusBM(A=(207.556,'m^3/(mol*s)'), n=1.2433, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5787018105298811, var=3.7227133182354435, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N + Total Standard Deviation in ln(k): 5.322027504076752"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N +Total Standard Deviation in ln(k): 5.322027504076752""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N +Total Standard Deviation in ln(k): 5.322027504076752 +""", +) + +entry( + index = 163, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(589000,'J/mol'), E0=(45404.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_N-2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 164, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 165, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(648000,'J/mol'), E0=(64800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 166, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1", + kinetics = ArrheniusBM(A=(400.418,'m^3/(mol*s)'), n=1.43269, w0=(586750,'J/mol'), E0=(45173.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23284945485790864, var=0.6476388655306268, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 + Total Standard Deviation in ln(k): 2.1983797414238784"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.1983797414238784""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.1983797414238784 +""", +) + +entry( + index = 167, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 168, + label = "Root_Ext-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", + kinetics = ArrheniusBM(A=(5.25814e+07,'m^3/(mol*s)'), n=-0.55, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=3.5036392791388526, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-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',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-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 + Total Standard Deviation in ln(k): 3.7524652808647927"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 3.7524652808647927""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 3.7524652808647927 +""", +) + +entry( + index = 169, + label = "Root_Ext-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", + kinetics = ArrheniusBM(A=(783000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-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',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 170, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C", + kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 171, + label = "Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C", + kinetics = ArrheniusBM(A=(843000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 172, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C", + kinetics = ArrheniusBM(A=(773968,'m^3/(mol*s)'), n=0.0250683, w0=(537688,'J/mol'), E0=(22302.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6712802518990716, var=0.8880216259988452, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + Total Standard Deviation in ln(k): 3.5757938816348322"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +Total Standard Deviation in ln(k): 3.5757938816348322""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C +Total Standard Deviation in ln(k): 3.5757938816348322 """, ) - -entry( - index=490, - label="H_rad;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(1.81e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [89] Literature review.""", - longDesc=""" -[89] Tsang, W.; Hampson, R.F.; Journal of Physical and Chemical Reference Data (1986) 15(3), 1087-1279. -Literature review. H + C2H5 --> C2H4 + H2 - -pg. 1174: Discussion on evaluated data - -Entry 17,4 (c): Author recommends rate coefficient from study performed by - -Camilleri, et al. (1974) -MRH 30-Aug-2009 + +entry( + index = 173, + label = "Root_Ext-1R!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", + kinetics = ArrheniusBM(A=(482000,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!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',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=491, - label="C_methyl;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.19e14, "cm^3/(mol*s)", "*|/", 1.1), - n=-0.68, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + i-C3H7 --> C3H6 + CH4 - -pg. 937: Discussion on evaluated data - -Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on - -the rate coefficient of total CH3+i-C3H7 decomposition matches very well with -the coefficient derived from the recommended rate of CH3+CH3 decomposition, the -recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author -recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s -for the addition rexn (based on the geometric mean rule???) and recommends the -branching ratio of 0.16 reported by Gibian and Corley (1973). -NOTE: Previous data entry appeared to compute A and n as such: - -A = 0.16 * 4.7x10^-11 * (1/300)^0.68 -n = 0.68 -However, MRH would compute A and n: - -A = 0.16 * 4.7x10^-11 * (300)^0.68 -n = -0.68 -These are the values that now reside in the database. The online NIST database - -(kinetics.nist.gov) agree with what I have calculated. -MRH 30-Aug-2009 + index = 174, + label = "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", + kinetics = ArrheniusBM(A=(3.47e+08,'m^3/(mol*s)'), n=-0.75, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=492, - label="C_rad/H2/Cs;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.3e13, "cm^3/(mol*s)", "*|/", 1.1), - n=-0.35, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (c): No data available at the time. The rate coefficient expression for - -the combination rxn is computed using the geometric mean rule and is reported as -2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for -disproportionation to addition is that reported by Gibian and Corley (1973). -MRH 30-Aug-2009 + index = 175, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(3.40826e+06,'m^3/(mol*s)'), n=-1.95659e-07, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=0.9609060278364027, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C + Total Standard Deviation in ln(k): 1.9651578851126479"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 1.9651578851126479""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C +Total Standard Deviation in ln(k): 1.9651578851126479 """, ) entry( - index=493, - label="C_rad/H2/Cd;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.29e13, "cm^3/(mol*s)", "*|/", 3), - n=-0.35, - alpha=0, - E0=(-0.13, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [93] Literature review.""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,42(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.2. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 + index = 176, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C", + kinetics = ArrheniusBM(A=(1.20333e+07,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_N-Sp-5R!H-4C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=494, - label="C_rad/H2/O;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.89e12, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH - -pg. 945: Discussion on evaluated data - -Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient - -of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 -MRH 30-Aug-2009 -""", -) - -entry( - index=495, - label="C_rad/H/NonDeC;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.11e14, "cm^3/(mol*s)", "*|/", 2), - n=-0.7, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 - -pg. 946-947: Discussion on evaluated data - -Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient - -expression for addition rxn to 4 sets of experimental data. Recommended branching -ratio agrees well with most of the experimental data. -MRH 30-Aug-2009 -""", + index = 177, + label = "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", + kinetics = ArrheniusBM(A=(2.78282e+08,'m^3/(mol*s)'), n=-0.359057, w0=(679500,'J/mol'), E0=(75512.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12167865343175763, var=0.6437215165799257, Tref=1000.0, N=2, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 2 training reactions at 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 + Total Standard Deviation in ln(k): 1.914169472146607"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 1.914169472146607""", + longDesc = +""" +BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 1.914169472146607 +""", ) entry( - index=496, - label="C_rad/Cs3;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.86e15, "cm^3/(mol*s)", "*|/", 1.7), - n=-1.1, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 - -pg. 46: Discussion on evaluated data - -Entry 44,42 (a): The author computes the combination rate expression using the geometric - -mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The -disproportionation rate coefficient expression was then computed using the -reported branching ratio. -MRH 30-Aug-2009 + index = 178, + label = "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", + kinetics = ArrheniusBM(A=(5.7209e+06,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(20296,'J/mol'), Tmin=(298,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=497, - label="Cd_pri_rad;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(1.52e14, "cm^3/(mol*s)", "*|/", 1.5), - n=-0.7, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 - -pg. 939-940: Discussion on evaluated data - -Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient - -expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also -recommends the branching ratio of disproportionation to addition of the -C2H5+i-C3H7 system for the C2H3+i-C3H7 system. -MRH 30-Aug-2009 + index = 179, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N", + kinetics = ArrheniusBM(A=(0.92,'m^3/(mol*s)'), n=1.94, w0=(598500,'J/mol'), E0=(24711.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_5R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=498, - label="Ct_rad/Ct;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(3.61e12, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + i-C3H7 --> C3H6 + C2H2 - -pg. 941-942: Discussion on evaluated data - -Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient - -of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. -MRH 30-Aug-2009 -""", -) + index = 180, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N", + kinetics = ArrheniusBM(A=(39.3893,'m^3/(mol*s)'), n=1.71766, w0=(598500,'J/mol'), E0=(7731.75,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8611054555760191, var=1.2141850405896415, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N + Total Standard Deviation in ln(k): 4.372600429820919"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N +Total Standard Deviation in ln(k): 4.372600429820919""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N +Total Standard Deviation in ln(k): 4.372600429820919 +""", +) entry( - index=499, - label="O_pri_rad;Cmethyl_Csrad", - kinetics=ArrheniusEP( - A=(2.41e13, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + i-C3H7 --> C3H6 + H2O - -pg. 934: Discussion on evaluated data - -Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction - -rxn and an addition + hot adduct decomposition rxn will result in the same products. -MRH 30-Aug-2009 -""", + index = 181, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N", + kinetics = ArrheniusBM(A=(55.3682,'m^3/(mol*s)'), n=1.72068, w0=(548000,'J/mol'), E0=(41967.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0426036023134155, var=0.11276809873671895, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N + Total Standard Deviation in ln(k): 3.2928163591177713"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N +Total Standard Deviation in ln(k): 3.2928163591177713""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N +Total Standard Deviation in ln(k): 3.2928163591177713 +""", ) entry( - index=500, - label="H_rad;Cmethyl_Orad", - kinetics=ArrheniusEP( - A=(1.81e13, "cm^3/(mol*s)", "*|/", 3.16), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1000, "K"), - ), - rank=4, - shortDesc="""Baulch et al [95] literature review.""", - longDesc=""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. -pg.523: Discussion of evaluated data - -H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. - -MRH assumes the recommended value comes from a previous review article published -by authors. In any case, recommended data fits the reported data well. -MRH 31-Aug-2009 -""", -) + index = 182, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(625500,'J/mol'), E0=(26705.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_N-2R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) entry( - index=501, - label="O2b;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(4.5825e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(14.85, "kcal/mol"), - Tmin=(500, "K"), - Tmax=(900, "K"), - ), - rank=4, - shortDesc="""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: n-C3H7 + O2 = HO2 + C3H6 - -pg. 914-915: Discussion on evaluated data - -Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the - -literature. The author notes that the data reported in the literature suggests -the formation of C3H6 is controlled by the addition rxn. The author further -notes that it is surprising that p-dependence effects are not observed for -C3H6 formation. -MRH 30-Aug-2009 - -Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. -JDM 31-Mar-2010 + index = 183, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(571000,'J/mol'), E0=(57100,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=502, - label="CH2_triplet;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.81e12, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 - -pg. 925: Discussion on evaluated data - -Entry 41,26: No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn. The author then recommends that the disproportionation -rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient -is an upper limit. -MRH 30-Aug-2009 -""", -) + index = 184, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(684500,'J/mol'), E0=(68450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) entry( - index=502, - label="S_rad/OneDe;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(0.719, "cm^3/(mol*s)"), - n=3.13, - alpha=0, - E0=(-3.65, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2000, "K"), - ), - rank=3, - shortDesc="""CAC calc CBS-QB3, 1dhr""", -) - -entry( - index=503, - label="H_rad;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.81e12, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + n-C3H7 --> C3H6 + H2 - -pg. 915-916: Discussion on evaluated data - -Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient - -of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. -MRH 30-Aug-2009 -""", -) - -entry( - index=504, - label="C_rad/H/OneDeC;C/H2/Nd_Srad", - kinetics=ArrheniusEP( - A=(7.63e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(-0.55, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""Rough estimate based on 1/10 of #3026 in R_Recombination""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + n-C3H7 --> C3H6 + CH4 - -pg. 920: Discussion on evaluated data - -Entry 41,16 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.06 (which appears to MRH to be consistent with the experimentally -measured branching ratios) -MRH 30-Aug-2009 -""", -) - -entry( - index=504, - label="C_methyl;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.15e13, "cm^3/(mol*s)", "*|/", 1.7), - n=-0.32, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + n-C3H7 --> C3H6 + CH4 - -pg. 920: Discussion on evaluated data - -Entry 41,16 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.06 (which appears to MRH to be consistent with the experimentally -measured branching ratios) -MRH 30-Aug-2009 -""", -) - -entry( - index=505, - label="C_rad/H2/Cs;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.45e12, "cm^3/(mol*s)", "*|/", 1.4), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.073 (which is an average of the 2 experimentally determined -branching ratios) -MRH 30-Aug-2009 -""", -) + index = 185, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C", + kinetics = ArrheniusBM(A=(2.6e+09,'m^3/(mol*s)'), n=-1.26, w0=(551500,'J/mol'), E0=(34913.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) entry( - index=505, - label="C_rad/H/TwoDe;C/H2/Nd_Srad", - kinetics=ArrheniusEP( - A=(1.94e12, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0.36, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""Rough estimate based on 1/10 of #3027 in R_Recombination""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.073 (which is an average of the 2 experimentally determined -branching ratios) -MRH 30-Aug-2009 + index = 186, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C", + kinetics = ArrheniusBM(A=(1.2e+06,'m^3/(mol*s)'), n=-0.34, w0=(684500,'J/mol'), E0=(61174.3,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_N-Sp-2R!H-1CNS_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=506, - label="C_rad/H2/Cd;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.45e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(-0.13, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [93] Literature review.""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,41(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.07. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. -MRH 31-Aug-2009 + index = 187, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=506, - label="S_rad/OneDe;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(7.63e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(-0.55, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", -) - -entry( - index=507, - label="C_rad/H2/O;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(4.82e11, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH - -pg. 926: Discussion on evaluated data - -Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient - -for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author -also estimates the branching ratio of disproportionation to addition as 0.051 -MRH 30-Aug-2009 -""", -) - -entry( - index=507, - label="S_rad/NonDeC;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(7.63e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(-0.55, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""Rough estimate based on 1/10 of #3026 in R_Recombination""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH - -pg. 926: Discussion on evaluated data - -Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient - -for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author -also estimates the branching ratio of disproportionation to addition as 0.051 -MRH 30-Aug-2009 + index = 188, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=508, - label="C_rad/H/NonDeC;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(5.13e13, "cm^3/(mol*s)", "*|/", 2), - n=-0.35, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 - -pg. 945-946: Discussion on evaluated data - -Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate -for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends -the branching ratio of disproportionation to addition reported by Gibian and -Corley (1973). -MRH 30-Aug-2009 + index = 189, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(577500,'J/mol'), E0=(57750,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_2CO->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=509, - label="C_rad/Cs3;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(2.16e14, "cm^3/(mol*s)", "*|/", 2), - n=-0.75, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 - -pg. 45: Discussion on evaluated data - -Entry 44,41 (a): No data available at the time. Author estimates the rate expression - -for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct -and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation -rate expression using the branching ratio; the branching ratio is from "analogous -processes". -MRH 30-Aug-2009 -""", -) - -entry( - index=510, - label="Cd_pri_rad;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(1.21e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 - -pg. 922: Discussion on evaluated data - -Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient - -based on the rxn C2H5+n-C3H7=C3H6=C2H6. -MRH 30-Aug-2009 -""", -) - -entry( - index=510, - label="S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd", - kinetics=ArrheniusEP( - A=(6.44e08, "cm^3/(mol*s)"), - n=1.19, - alpha=0, - E0=(0.51, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""Very rough based on R_Recomb #491""", + index = 190, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=2, w0=(625500,'J/mol'), E0=(55947.8,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->N_N-2CO->C +Total Standard Deviation in ln(k): 11.540182761524994 +""", ) entry( - index=511, - label="Ct_rad/Ct;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(6.03e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + n-C3H7 --> C3H6 + C2H2 - -pg. 923: Discussion on evaluated data - -Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic - -than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, -namely 1.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 + index = 191, + label = "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", + kinetics = ArrheniusBM(A=(334.46,'m^3/(mol*s)'), n=1.27744, w0=(593500,'J/mol'), E0=(32251.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2786278929612721, var=0.671686074395935, Tref=1000.0, N=2, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 2 training reactions at 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 + Total Standard Deviation in ln(k): 2.3430799122511208"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 2.3430799122511208""", + longDesc = +""" +BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 2.3430799122511208 """, ) entry( - index=511, - label="S_rad/NonDeS;S_Csrad", - kinetics=ArrheniusEP( - A=(6.44e08, "cm^3/(mol*s)"), - n=1.19, - alpha=0, - E0=(0.51, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""Very rough based on R_Recomb #491""", + index = 192, + label = "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", + kinetics = ArrheniusBM(A=(1.47985e+07,'m^3/(mol*s)'), n=-0.311932, w0=(534750,'J/mol'), E0=(37491,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14761419944759951, var=0.2702865095049491, Tref=1000.0, N=6, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 6 training reactions at 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 + Total Standard Deviation in ln(k): 1.4131333979764096"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at 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 +Total Standard Deviation in ln(k): 1.4131333979764096""", + longDesc = +""" +BM rule fitted to 6 training reactions at 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 +Total Standard Deviation in ln(k): 1.4131333979764096 +""", ) entry( - index=512, - label="O_pri_rad;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(2.41e13, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + n-C3H7 --> C3H6 + H2O - -pg. 917: Discussion on evaluated data - -Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based - -on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 + index = 193, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C", + kinetics = ArrheniusBM(A=(2.19e+08,'m^3/(mol*s)'), n=-0.68, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=513, - label="O2b;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(1.2044e10, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(600, "K"), - Tmax=(1000, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: O2 + iC4H9 --> iC4H8 + HO2 - -pg. 52-53: Discussion on evaluated data - -Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed - -by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the -current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. -JDM 31-Mar-2010 + index = 194, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C", + kinetics = ArrheniusBM(A=(2.4,'m^3/(mol*s)'), n=1.87, w0=(566000,'J/mol'), E0=(56600,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_N-2R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=514, - label="Ct_rad/Ct;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(6.03e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 - -pg. 61: Discussion on evaluated data - -Entry 45,21: No data available at the time. The author estimates the rate of - -disproportionation to be 1x10^-11 cm3/molecule/s. -*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** - -MRH 30-Aug-2009 + index = 195, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(553500,'J/mol'), E0=(55350,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) -entry( - index=515, - label="H_rad;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(9.04e11, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: H + i-C4H9 --> i-C4H8 + H2 - -pg. 53: Discussion on evaluated data - -Entry 45,4 (c): No data available at the time. The author estimates the disproportionation - -rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 -H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). -The author also states that the branching ratio is pressure-dependent and supplies -fall-off tables and collisional efficiencies. -MRH 30-Aug-2009 +entry( + index = 196, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N", + kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(534500,'J/mol'), E0=(53450,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_2R!H->C_N-Sp-2C-1N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=516, - label="C_methyl;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(6.02e12, "cm^3/(mol*s)", "*|/", 2), - n=-0.32, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 - -pg. 58: Discussion on evaluated data - -Entry 45,16 (b): No data available at the time. The author estimates the disproportionation - -rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 + index = 197, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1", + kinetics = ArrheniusBM(A=(1.9471e-05,'m^3/(mol*s)'), n=3.27783, w0=(562750,'J/mol'), E0=(48062.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8568478925825855, var=0.083327900484, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1',), comment="""BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 + Total Standard Deviation in ln(k): 2.73158245570468"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.73158245570468""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1 +Total Standard Deviation in ln(k): 2.73158245570468 """, ) entry( - index=517, - label="C_rad/H2/Cs;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(8.43e11, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 - -pg. 59: Discussion on evaluated data - -Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. - -The combination rate coefficient was computed using the geometric mean rule (of the -rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate -coefficient was computed using the disproportionation-to-combination ratio reported -by Gibian and Corley (1973). -MRH 30-Aug-2009 + index = 198, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_N-2NO-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=518, - label="C_rad/H2/O;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(2.41e11, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH - -pg. 64: Discussion on evaluated data - -Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH - -is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 + index = 199, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1", + kinetics = ArrheniusBM(A=(0.46,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=519, - label="C_rad/H2/Cd;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(7.83e11, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(-0.13, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [93] Literature review.""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 - -pg.270: Discussion on evaluated data - -Entry 47,45(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. -MRH 31-Aug-2009 + index = 200, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + kinetics = ArrheniusBM(A=(1.8,'m^3/(mol*s)'), n=1.94, w0=(511500,'J/mol'), E0=(51150,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_N-4CNS->C_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=520, - label="C_rad/H/NonDeC;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(2.56e13, "cm^3/(mol*s)", "*|/", 2), - n=-0.35, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 - -pg. 65: Discussion on evaluated data - -Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, - -not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively -small discrepancy between the author's stated and implemented calculation. *** -MRH 30-Aug-2009 + index = 201, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + kinetics = ArrheniusBM(A=(170,'m^3/(mol*s)'), n=1.5, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=521, - label="C_rad/Cs3;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(1.08e14, "cm^3/(mol*s)", "*|/", 2), - n=-0.75, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 - -pg. 66: Discussion on evaluated data - -Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 - -is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 + index = 202, + label = "Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + kinetics = ArrheniusBM(A=(330,'m^3/(mol*s)'), n=1.5, w0=(625500,'J/mol'), E0=(52128.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=522, - label="Cd_pri_rad;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(8.43e11, "cm^3/(mol*s)", "*|/", 4), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 - -pg. 60: Discussion on evaluated data - -Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. -MRH 30-Aug-2009 + index = 203, + label = "Root_Ext-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", + kinetics = ArrheniusBM(A=(1.08e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-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',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=523, - label="O_pri_rad;C/H/NdNd_Csrad", - kinetics=ArrheniusEP( - A=(1.21e13, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: OH + i-C4H9 --> i-C4H8 + H2O - -pg. 55: Discussion on evaluated data - -Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 + index = 204, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing", + kinetics = ArrheniusBM(A=(0.000675,'m^3/(mol*s)'), n=2.7, w0=(483500,'J/mol'), E0=(35785.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=524, - label="O2b;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(6.022e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(13.55, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [93] Literature review.""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 - -pg.251: Discussion on evaluated data - -*** UPPER LIMIT *** - -Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable - -at high temperatures. There were conflicting results published regarding the -significance above 461K (Morgan et al. and Slagle and Gutman). The author thus -decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) -cm3/molecule/s. The author further notes that this upper limit assumes no -contribution from a complex rearrangement of the adduct. Finally, the author -notes that this rxn should not be significant in combustion situations. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. -JDM 31-Mar-2010 + index = 205, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(6.31109e+06,'m^3/(mol*s)'), n=-0.199393, w0=(545429,'J/mol'), E0=(32200.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1700346401571909, var=0.5832966950308113, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing',), comment="""BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Total Standard Deviation in ln(k): 1.9583163355851787"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 1.9583163355851787""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +Total Standard Deviation in ln(k): 1.9583163355851787 """, ) entry( - index=526, - label="C_methyl;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(3.01e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 - -pg.257: Discussion on evaluated data - -Entry 47,16(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.03. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. -NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near - -the beginning of the review article (summarizing all reported data) and in the NIST -online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the -geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl -combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). -Multiplying by 0.03 results in the recommended rate coefficient expression. -MRH 31-Aug-2009 -""", -) - -entry( - index=527, - label="C_rad/H2/Cs;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(9.64e11, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 - -pg.259: Discussion on evaluated data - -Entry 47,17(a): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.047 (James and Troughton) -and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric -mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index=528, - label="C_rad/H2/Cd;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(8.43e10, "cm^3/(mol*s)", "*|/", 2.5), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 - -pg.271-272: Discussion on evaluated data - -Entry 47,47(b): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) -and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results -of Tulloch et al. -MRH 31-Aug-2009 -""", -) - -entry( - index=529, - label="C_rad/H/NonDeC;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(4.58e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 - -pg.268: Discussion on evaluated data - -Entry 47,42(b): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 + index = 206, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C", + kinetics = ArrheniusBM(A=(2.41e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=530, - label="C_rad/Cs3;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(2.89e13, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 - -pg.269: Discussion on evaluated data - -Entry 47,44(b): No data available at the time. Recommended rate coefficient expression - -based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing -Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. -MRH 31-Aug-2009 + index = 207, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C", + kinetics = ArrheniusBM(A=(4.82e+06,'m^3/(mol*s)'), n=0, w0=(655500,'J/mol'), E0=(65550,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_4CNOS->C_Sp-5R!H-4C_N-5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=531, - label="Cd_pri_rad;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(2.41e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 - -pg.261-262: Discussion on evaluated data - -Entry 47,19(d): No data available at the time. Author recommends a rate coefficient - -of 4x10^-12 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 + index = 208, + label = "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_5R!H->C", + kinetics = ArrheniusBM(A=(2.41e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(67950,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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_5R!H->C',), comment="""BM rule fitted to 1 training reactions at 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_5R!H->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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_5R!H->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=532, - label="O_pri_rad;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(6.03e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""SSM estimate. Original value with 6 kcal barrier""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: OH + C3H5 --> H2C=C=CH2 + H2O - -pg.253: Discussion on evaluated data - -Entry 47,6(a): No data available at the time. Author recommends a rate coefficient - -of 1x10^-11 cm3/molecule/s, based on "comparable rxns". -MRH 31-Aug-2009 + index = 209, + label = "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", + kinetics = ArrheniusBM(A=(1.21e+07,'m^3/(mol*s)'), n=0, w0=(679500,'J/mol'), E0=(55695.5,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=533, - label="O2b;O_Csrad", - kinetics=ArrheniusEP( - A=(5.7209e12, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(298, "K"), - ), - rank=4, - shortDesc="""Atkinson et al [98] literature review.""", - longDesc=""" -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH3CHOH + O2 --> CH3CHO + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. -JDM 31-Mar-2010 + index = 210, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(0.014,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(17330.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_5BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=534, - label="O2b;O_Csrad", - kinetics=ArrheniusEP( - A=(2.92067e12, "cm^3/(mol*s)", "*|/", 1.3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(298, "K"), - ), - rank=4, - shortDesc="""Atkinson et al [98] literature review.""", - longDesc=""" -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH2OH + O2 --> CH2O + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.92067e+12 cm3/mol/s. -JDM 31-Mar-2010 + index = 211, + label = "Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(598500,'J/mol'), E0=(13374.2,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_Ext-4N-R_N-5R!H->N_N-5BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=535, - label="O2b;O_Csrad", - kinetics=ArrheniusEP( - A=(2.74001e12, "cm^3/(mol*s)", "*|/", 1.3), - n=0, - alpha=0, - E0=(0, "kcal/mol", "+|-", 0.4), - Tmin=(200, "K"), - Tmax=(300, "K"), - ), - rank=4, - shortDesc="""DeMore et al [183] literature review.""", - longDesc=""" -[183] DeMore, W.B.; Sander, S.P.; Golden, D.M.; Hampson, R.F.; Kurylo, M.J.; Howard, C.J.; Ravishankara, A.R.; Kolb, C.E.; Molina, M.J.; JPL Publication 97-4 -Literature review: CH2OH + O2 --> CH2O + HO2 - -pg.62 D38: Discussion on evaluated data - -pg.22: Recommended A-factor and E/R parameter values - -MRH 1-Sept-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.74001e+12 cm3/mol/s. -JDM 31-Mar-2010 + index = 212, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(39565.9,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=536, - label="O_atom_triplet;O_Csrad", - kinetics=ArrheniusEP( - A=(9.04e13, "cm^3/(mol*s)", "+|-", 3.01e13), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(298, "K"), - ), - rank=3, - shortDesc="""Grotheer et al [189].""", - longDesc=""" -[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. -Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 - -O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO - -O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO - -pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. - -pg.965-967: Discussion on measured rate coefficients. - -MRH 1-Sept-2009 + index = 213, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1", + kinetics = ArrheniusBM(A=(0.029,'m^3/(mol*s)'), n=2.69, w0=(548000,'J/mol'), E0=(54800,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0_Sp-2R!H-1CNS_2R!H->N_N-2N-u1 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=537, - label="CH2_triplet;O_Csrad", - kinetics=ArrheniusEP( - A=(1.21e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2 + CH2OH --> CH3 + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O - -Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. - -MRH 30-Aug-2009 + index = 214, + label = "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", + kinetics = ArrheniusBM(A=(2.89e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=538, - label="H_rad;O_Csrad", - kinetics=ArrheniusEP( - A=(2e13, "cm^3/(mol*s)", "+|-", 1e13), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(295, "K"), - ), - rank=4, - shortDesc="""Edelbuttel-Einhaus et al [190].""", - longDesc=""" -[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. -Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 - -H + CH3CHOH --> H2 + CH3CHO - -H+CH3CHOH --> H2+CH3CHO - -pg.661: Measured rate coefficient mentioned in abstract as k6. - -pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is - -for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient -was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the -value the authors used was 3.6x10^13 cm3/mol/s. -MRH 1-Sept-2009 + index = 215, + label = "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_N-1CNS->C", + kinetics = ArrheniusBM(A=(1.2,'m^3/(mol*s)'), n=2, w0=(648000,'J/mol'), E0=(54170.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at 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_N-1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=539, - label="H_rad;O_Csrad", - kinetics=ArrheniusEP( - A=(6.03e12, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: H + CH2OH --> H2 + CH2O - -pg. 496-497: Discussion on evaluated data - -Entry 39,4 (a): CH2OH + H --> H2 + CH2O - -Author estimates disproportionation rate will be faster than the H+C2H5=H2+C2H4 reaction - -and reports rate coefficient as 1.0x10^-11 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 + index = 216, + label = "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", + kinetics = ArrheniusBM(A=(1.05319e+07,'m^3/(mol*s)'), n=-0.250519, w0=(533900,'J/mol'), E0=(39536.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.1636050951277374, var=0.25119831907169365, Tref=1000.0, N=5, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 5 training reactions at 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 + Total Standard Deviation in ln(k): 1.4158350573264697"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at 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 +Total Standard Deviation in ln(k): 1.4158350573264697""", + longDesc = +""" +BM rule fitted to 5 training reactions at 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 +Total Standard Deviation in ln(k): 1.4158350573264697 """, ) entry( - index=540, - label="C_methyl;O_Csrad", - kinetics=ArrheniusEP( - A=(8.49e13, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(298, "K"), - ), - rank=3, - shortDesc="""Pagsberg et al [191].""", - longDesc=""" -[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. -Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. - -CH2OH + CH3 --> CH2O + CH4 - -pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of - -gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. -The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an - -"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". -MRH is skeptical of data, as this specific rxn is not directly referenced in the article, - -nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. -The value of A in the database is consistent with that reported in Table 2. -MRH 1-Sept-2009 + index = 217, + label = "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_N-Sp-5CS-4CCNSS", + kinetics = ArrheniusBM(A=(1.52e+08,'m^3/(mol*s)'), n=-0.7, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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_N-Sp-5CS-4CCNSS',), comment="""BM rule fitted to 1 training reactions at 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_N-Sp-5CS-4CCNSS + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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_N-Sp-5CS-4CCNSS +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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_N-Sp-5CS-4CCNSS +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=541, - label="C_methyl;O_Csrad", - kinetics=ArrheniusEP( - A=(2.41e12, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3 + CH2OH --> CH4 + CH2O - -pg. 500-501: Discussion on evaluated data - -Entry 39,16 (b): CH2OH + CH3 --> CH4 + CH2O - -Author estimates ratio of disproportionation rate to addition rate to be 0.2, - -namely 4x10^-12 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 + index = 218, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N", + kinetics = ArrheniusBM(A=(0.82,'m^3/(mol*s)'), n=1.87, w0=(524000,'J/mol'), E0=(52400,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=542, - label="C_rad/H2/Cs;O_Csrad", - kinetics=ArrheniusEP( - A=(2.41e12, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: C2H5 + CH2OH --> C2H6 + CH2O - -pg. 502: Discussion on evaluated data - -Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O - -Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. - -No data at the time. -MRH 30-Aug-2009 + index = 219, + label = "Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N", + kinetics = ArrheniusBM(A=(1.6,'m^3/(mol*s)'), n=1.87, w0=(601500,'J/mol'), E0=(75336.7,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_N-1CNS->C_N-2R!H->C_2NO-u1_N-2NO->N +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=543, - label="C_rad/H2/Cd;O_Csrad", - kinetics=ArrheniusEP( - A=(1.81e13, "cm^3/(mol*s)", "*|/", 2.5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [93] Literature review.""", - longDesc=""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + CH2OH --> CH2O + C3H6 - -pg.267: Discussion on evaluated data - -Entry 47,39: No data available at the time. Author notes that combination of these two - -reactants will form 3-butene-1-ol which should decompose under combustion conditions -to form C3H6 + CH2O (same products). The author therefore recommends a rate -coefficient of 3x10^-11 cm3/molecule/s. -MRH 31-Aug-2009 + index = 220, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.36058e+07,'m^3/(mol*s)'), n=-0.372184, w0=(550250,'J/mol'), E0=(35580.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.25457934710988045, var=1.6100541888330673, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Total Standard Deviation in ln(k): 3.1834130560690546"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 3.1834130560690546""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +Total Standard Deviation in ln(k): 3.1834130560690546 """, ) entry( - index=544, - label="C_rad/H2/O;O_Csrad", - kinetics=ArrheniusEP( - A=(4.82e12, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + CH2OH --> CH3OH + CH2O - -pg. 506: Discussion on evaluated data - -Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O - -Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates - -a disproportionation to combination ratio of 0.5 -NOTE: Rate coefficient given in table at beginning of reference (summarizing all data - -presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online -database (kinetics.nist.gov) reports this number as well. However, the discussion -on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. -MRH 30-Aug-2009 - -*** NEED TO INVESTIGATE *** + index = 221, + label = "Root_Ext-1R!H-R_N-4R->O_N-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", + kinetics = ArrheniusBM(A=(1.97085e+06,'m^3/(mol*s)'), n=-0.0393785, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0327092327690802, var=0.00213978781668374, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-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',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 + Total Standard Deviation in ln(k): 0.1749187175813773"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 +Total Standard Deviation in ln(k): 0.1749187175813773""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 +Total Standard Deviation in ln(k): 0.1749187175813773 """, ) entry( - index=545, - label="C_rad/H/NonDeC;O_Csrad", - kinetics=ArrheniusEP( - A=(2.35e12, "cm^3/(mol*s)", "*|/", 5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [91] Literature review.""", - longDesc=""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: CH2OH + i-C3H7 = C3H8 + CH2O - -pg. 945: Discussion on evaluated data - -Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based - -on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s -MRH 30-Aug-2009 + index = 222, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C", + kinetics = ArrheniusBM(A=(1.21e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=546, - label="C_rad/Cs3;O_Csrad", - kinetics=ArrheniusEP( - A=(3.47e14, "cm^3/(mol*s)", "*|/", 3), - n=-0.75, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [92] Literature review.""", - longDesc=""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 - -pg. 44: Discussion on evaluated data - -Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate - -coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a -disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient -expression. -*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match - -the rate for the disproportionation rxn. *** -MRH 30-Aug-2009 + index = 223, + label = "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", + kinetics = ArrheniusBM(A=(7.76827e+08,'m^3/(mol*s)'), n=-0.9, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0763652085225523e-17, var=0.04891149884417046, Tref=1000.0, N=2, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 2 training reactions at 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 + Total Standard Deviation in ln(k): 0.4433660913390881"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 0.4433660913390881""", + longDesc = +""" +BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 0.4433660913390881 """, ) entry( - index=547, - label="Cd_pri_rad;O_Csrad", - kinetics=ArrheniusEP( - A=(3.01e13, "cm^3/(mol*s)", "*|/", 2.5), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + C2H3 --> C2H4 + CH2O - -pg. 503: Discussion on evaluated data - -Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O - -Author suggests a disproportionation rate coefficient near the collision limit, due - -to rxn's exothermicity. No data available at the time. -MRH 30-Aug-2009 + index = 224, + label = "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", + kinetics = ArrheniusBM(A=(3.11937e+07,'m^3/(mol*s)'), n=-0.389378, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.032709232769080235, var=0.0016076635746038646, Tref=1000.0, N=2, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 2 training reactions at 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 + Total Standard Deviation in ln(k): 0.16256521857885725"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 0.16256521857885725""", + longDesc = +""" +BM rule fitted to 2 training reactions at 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 +Total Standard Deviation in ln(k): 0.16256521857885725 """, ) entry( - index=549, - label="CO_pri_rad;O_Csrad", - kinetics=ArrheniusEP( - A=(1.81e14, "cm^3/(mol*s)", "*|/", 3), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HCO + CH2OH --> CH2O + CH2O - -pg. 500: Discussion on evaluated data - -Entry 39,15 (b): CH2OH + HCO --> 2 CH2O - -Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 + index = 225, + label = "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_N-1CNS->C", + kinetics = ArrheniusBM(A=(644,'m^3/(mol*s)'), n=1.19, w0=(513500,'J/mol'), E0=(42507.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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_N-1CNS->C',), comment="""BM rule fitted to 1 training reactions at 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_N-1CNS->C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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_N-1CNS->C +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=550, - label="O_pri_rad;O_Csrad", - kinetics=ArrheniusEP( - A=(2.41e13, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: OH + CH2OH --> H2O + CH2O - -pg. 497: Discussion on evaluated data - -Entry 39,6: CH2OH + OH --> H2O + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 + index = 226, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C", + kinetics = ArrheniusBM(A=(1.05265e+08,'m^3/(mol*s)'), n=-0.55, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=3.513977146582821, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Total Standard Deviation in ln(k): 3.75799723098171"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +Total Standard Deviation in ln(k): 3.75799723098171""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C +Total Standard Deviation in ln(k): 3.75799723098171 """, ) entry( - index=551, - label="O_rad/NonDeC;O_Csrad", - kinetics=ArrheniusEP( - A=(2.41e13, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3O + CH2OH --> CH3OH + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 + index = 227, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C", + kinetics = ArrheniusBM(A=(1.9053e+06,'m^3/(mol*s)'), n=-0.0575531, w0=(561500,'J/mol'), E0=(16527.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2144940523654643, var=1.5169644222011907, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C + Total Standard Deviation in ln(k): 3.008063935012343"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.008063935012343""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C +Total Standard Deviation in ln(k): 3.008063935012343 """, ) entry( - index=552, - label="O_rad/NonDeO;O_Csrad", - kinetics=ArrheniusEP( - A=(1.21e13, "cm^3/(mol*s)", "*|/", 2), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HO2 + CH2OH --> CH3OH + H2O2 - -pg. 498: Discussion on evaluated data + index = 228, + label = "Root_Ext-1R!H-R_N-4R->O_N-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", + kinetics = ArrheniusBM(A=(1.45e+06,'m^3/(mol*s)'), n=0, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-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',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-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 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) -Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O +entry( + index = 229, + label = "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_Ext-4CNS-R", + kinetics = ArrheniusBM(A=(2.86e+09,'m^3/(mol*s)'), n=-1.1, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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_Ext-4CNS-R',), comment="""BM rule fitted to 1 training reactions at 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_Ext-4CNS-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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_Ext-4CNS-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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_Ext-4CNS-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) -Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. +entry( + index = 230, + label = "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", + kinetics = ArrheniusBM(A=(2.29e+07,'m^3/(mol*s)'), n=-0.35, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='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',), comment="""BM rule fitted to 1 training reactions at 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 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at 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 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) -No data available at the time. -MRH 30-Aug-2009 +entry( + index = 231, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R", + kinetics = ArrheniusBM(A=(2.16e+08,'m^3/(mol*s)'), n=-0.75, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C_Ext-4C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index=553, - label="S_rad/NonDeC;Cmethyl_Srad", - kinetics=ArrheniusEP( - A=(9.79e11, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(298, "K"), - ), - rank=4, - shortDesc="""Tycholiz et al [A].""", -) - -entry( - index=554, - label="C_rad/H/CsS;C/H2/Nd_Csrad", - kinetics=ArrheniusEP( - A=(3.37e-06, "cm^3/(mol*s)"), - n=4.35, - alpha=0, - E0=(1.14, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=3, - shortDesc="""CAC calc CBS-QB3 1dhr""", -) - -entry( - index=555, - label="O2b;O_Csrad", - kinetics=ArrheniusEP( - A=(3.7e16, "cm^3/(mol*s)"), - n=-1.63, - alpha=0, - E0=(3.4, "kcal/mol"), - Tmin=(250, "K"), - Tmax=(1000, "K"), - ), - rank=4, - shortDesc="""S.S. Merchant estimate""", - longDesc=""" -Estimate on basis of C3H7 + O2 rate from NIST kinetic datbase, Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions -ref: DOI: 10.1021/jp0221946 -""", -) - -entry( - index=555, - label="O2b;Cd_Cdrad", - kinetics=ArrheniusEP( - A=(1.3e15, "cm^3/(mol*s)", "*|/", 5), - n=-1.26, - alpha=0, - E0=(3.31, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2000, "K"), - ), - rank=5, - shortDesc="""S.S. Merchant estimate""", - longDesc=""" -This rate rule is a estimate taken from NIST, ref: Aromatic and Polycyclic Aromatic -Hydrocarbon Formation in a Laminar Premixed n-butane Flame -Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 -""", -) - -entry( - index=555, - label="O2b;Cmethyl_Csrad/H/Cd", - kinetics=ArrheniusEP( - A=(7.23e12, "cm^3/(mol*s)", "*|/", 10), - n=0, - alpha=0, - E0=(22, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2000, "K"), - ), - rank=5, - shortDesc="""S.S. Merchant estimate""", - longDesc=""" -SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, -modified to account for allylic stability (+7 kcal) -""", -) - -entry( - index=556, - label="O2b;XH_Rrad_birad", - kinetics=ArrheniusEP( - A=(5e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), - ), - rank=5, - shortDesc="""A.G. Vandeputte estimated value""", -) - -entry( - index=556, - label="Y_rad_birad_trirad_quadrad;Cdpri_Csrad", - kinetics=ArrheniusEP( - A=(1e09, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=557, - label="O2b;C/H2/De_Csrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=558, - label="O2b;C/H2/Nd_Rrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=559, - label="O2b;C/H2/De_Rrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=560, - label="O2b;C/H/NdNd_Rrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=561, - label="O2b;C/H/NdDe_Rrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=562, - label="O2b;C/H/DeDe_Rrad", - kinetics=ArrheniusEP( - A=(1e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Estimated value, AG Vandeputte""", -) - -entry( - index=600, - label="NH2_rad;O_Orad", - kinetics=ArrheniusEP( - A=(920000, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=601, - label="O2b;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(1.2e12, "cm^3/(mol*s)"), - n=-0.34, - alpha=0, - E0=(0.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=602, - label="H_rad;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(2.4e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=603, - label="O_pri_rad;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(1.2e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=604, - label="O_atom_triplet;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(1.7e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=605, - label="NH2_rad;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(920000, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=606, - label="O_rad/NonDeO;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(14000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=607, - label="N3d_rad/O;N3d/H_d_Nrad", - kinetics=ArrheniusEP( - A=(1.2e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=608, - label="H_rad;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(4.8e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=609, - label="O_atom_triplet;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(3.3e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=610, - label="O_pri_rad;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=611, - label="C_methyl;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(1.6e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(0.13, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=612, - label="NH2_rad;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(1.8e06, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=613, - label="O_rad/NonDeO;N3s/H2_s_Nbirad", - kinetics=ArrheniusEP( - A=(29000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=614, - label="H_rad;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(2.4e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=615, - label="O_atom_triplet;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(1.7e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.65, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=616, - label="O_pri_rad;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(1.2e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=617, - label="C_methyl;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(820000, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(1.82, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=618, - label="NH2_rad;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(920000, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=619, - label="O_rad/NonDeO;N3s/H2_s_Nrad", - kinetics=ArrheniusEP( - A=(29000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=620, - label="N3s_rad/H/NonDeN;O_Orad", - kinetics=ArrheniusEP( - A=(920000, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(2.13, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=621, - label="H_rad;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(4.8e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(1.56, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=622, - label="O_atom_triplet;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(3.3e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(0.49, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=623, - label="O_pri_rad;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=624, - label="C_methyl;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(1.6e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(2.96, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=625, - label="NH2_rad;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(1.8e06, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=626, - label="O_rad/NonDeO;N3s/H2_s_Orad", - kinetics=ArrheniusEP( - A=(29000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=627, - label="O_rad/NonDeN;O_Orad", - kinetics=ArrheniusEP( - A=(29000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=628, - label="H_rad;O_Nrad", - kinetics=ArrheniusEP( - A=(4.8e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(0.38, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=629, - label="O_atom_triplet;O_Nrad", - kinetics=ArrheniusEP( - A=(3.3e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.36, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=630, - label="O_pri_rad;O_Nrad", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=631, - label="C_methyl;O_Nrad", - kinetics=ArrheniusEP( - A=(1.6e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(2.1, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=632, - label="NH2_rad;O_Nrad", - kinetics=ArrheniusEP( - A=(1.8e06, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=633, - label="O_rad/NonDeO;O_Nrad", - kinetics=ArrheniusEP( - A=(29400, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=634, - label="N3s_rad/H/NonDeO;O_Orad", - kinetics=ArrheniusEP( - A=(29000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.6, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=635, - label="O_rad/NonDeO;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(14000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.61, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=636, - label="N3d_rad/C;O_Orad", - kinetics=ArrheniusEP( - A=(14000, "cm^3/(mol*s)"), - n=2.69, - alpha=0, - E0=(-1.61, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=637, - label="C_methyl;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(810000, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(-1.11, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=638, - label="O_pri_rad;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(1.2e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=639, - label="H_rad;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(2.4e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=640, - label="NH2_rad;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(920000, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=641, - label="O_atom_triplet;Cds/H2_d_N3rad", - kinetics=ArrheniusEP( - A=(1.7e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=642, - label="H_rad;N3d/H_d_Crad", - kinetics=ArrheniusEP( - A=(2.4e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=643, - label="O_atom_triplet;N3d/H_d_Crad", - kinetics=ArrheniusEP( - A=(1.7e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=644, - label="O_pri_rad;N3d/H_d_Crad", - kinetics=ArrheniusEP( - A=(1.2e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=645, - label="C_methyl;N3d/H_d_Crad", - kinetics=ArrheniusEP( - A=(820000, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(-1.11, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=646, - label="H_rad;Cmethyl_Nrad", - kinetics=ArrheniusEP( - A=(7.2e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=647, - label="O_atom_triplet;Cmethyl_Nrad", - kinetics=ArrheniusEP( - A=(5e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=648, - label="O_pri_rad;Cmethyl_Nrad", - kinetics=ArrheniusEP( - A=(3.6e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=649, - label="C_methyl;Cmethyl_Nrad", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(-1.11, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=650, - label="H_rad;N3s/H2_s_Cssrad", - kinetics=ArrheniusEP( - A=(4e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=651, - label="O_atom_triplet;N3s/H2_s_Cssrad", - kinetics=ArrheniusEP( - A=(3.3e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=652, - label="O_pri_rad;N3s/H2_s_Cssrad", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=653, - label="C_methyl;N3s/H2_s_Cssrad", - kinetics=ArrheniusEP( - A=(1.6e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(-0.63, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=654, - label="H_rad;Cds/H2_d_N5dcrad/O", - kinetics=ArrheniusEP( - A=(4.8e08, "cm^3/(mol*s)"), - n=1.5, - alpha=0, - E0=(-0.89, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 -The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH -(D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=655, - label="O_pri_rad;Cds/H2_d_N5dcrad/O", - kinetics=ArrheniusEP( - A=(2.4e06, "cm^3/(mol*s)"), - n=2, - alpha=0, - E0=(-1.19, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O -(D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=656, - label="C_methyl;Cds/H2_d_N5dcrad/O", - kinetics=ArrheniusEP( - A=(1.6e06, "cm^3/(mol*s)"), - n=1.87, - alpha=0, - E0=(-1.11, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 -(D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=657, - label="NH2_rad;Cds/H2_d_N5dcrad/O", - kinetics=ArrheniusEP( - A=(1.8e06, "cm^3/(mol*s)"), - n=1.94, - alpha=0, - E0=(-1.15, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=1, - shortDesc="""Added by Beat Buesser""", - longDesc=""" -Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 -(D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index=658, - label="C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd", - kinetics=ArrheniusEP( - A=(5e10, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(0, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=5, - shortDesc="""Estimated by S.S. Merchant""", - longDesc=""" -Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical -NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized -and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. + index = 232, + label = "Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R", + kinetics = ArrheniusBM(A=(1.94e+06,'m^3/(mol*s)'), n=0, w0=(561500,'J/mol'), E0=(36677.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_N-2R!H->C_Ext-7R!H-R_Ext-6C-R +Total Standard Deviation in ln(k): 11.540182761524994 """, ) + diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/dictionary.txt b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/dictionary.txt index 0d2bc497e2b..c9fa603661c 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/dictionary.txt +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/dictionary.txt @@ -1,26 +1,976 @@ +C2H2_1 +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + CH2O +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *4 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} + +C2H4 1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} +2 *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} -C2H +CH2 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *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 *4 H u0 p0 c0 {1,S} + +CH3_r1 +multiplicity 2 +1 *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} + +H +multiplicity 2 +1 *1 H u1 p0 c0 + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CH4 +1 *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 *4 H u0 p0 c0 {1,S} + +C2H5-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 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} + +C2H6 +1 *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 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 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} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6 +1 *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 *4 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} + +CH3O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} 3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -CH3O +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C3H7 +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 *1 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} + +C3H8 +1 *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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *4 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} +11 H u0 p0 c0 {3,S} + +C4H9 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {5,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H10 +1 *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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *4 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} +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} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HO +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + +CH3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 *4 H u0 p0 c0 {2,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} +CH2O-2 +1 *3 O u0 p2 c0 {2,D} +2 *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} + +C3H7-2 +multiplicity 2 +1 *2 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 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *4 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} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *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} + +C2H3S +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {1,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H5S +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H4S-2 +1 *3 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C5H7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,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} + +C5H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {1,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 {5,S} +13 H u0 p0 c0 {5,S} + +C4H9-2 +multiplicity 2 +1 *2 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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *4 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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,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 {4,S} + +CH3S +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C5H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *4 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 {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} + +H2S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {2,S} + +C5H8-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,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 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3S-2 +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +CH2S +1 *2 S u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H5-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H4 +1 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +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} + +O +multiplicity 3 +1 *1 O u2 p2 c0 + +HO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O-3 +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3O-4 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HO2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3S-3 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} + +CH2S-2 +1 *3 S u0 p2 c0 {2,D} +2 *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} + +C2H5S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *4 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 {3,S} +9 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *4 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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,D} {9,S} {10,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} +10 H u0 p0 c0 {4,S} + +C4H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *4 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} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6-2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u0 p0 c0 {2,D} {9,S} {10,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} +10 H u0 p0 c0 {4,S} + +C5H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H8-3 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *3 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *4 H u0 p0 c0 {1,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 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,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 {6,S} + +HO2-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} 3 *4 H u0 p0 c0 {1,S} + +H2N +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} + +O2-2 +1 *2 O u0 p2 c0 {2,D} +2 *3 O u0 p2 c0 {1,D} + +HN2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} + +N2 +1 *2 N u0 p1 c0 {2,T} +2 *3 N u0 p1 c0 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} + +HNO +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *4 H u0 p0 c0 {2,S} + +H2N2 +multiplicity 3 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H2N2-2 +1 *3 N u0 p1 c0 {2,D} {3,S} +2 *2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +H3N2-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H4N2 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} + +HNO-2 +1 *3 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2NO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H3NO +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +H2NO-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HNO-3 +1 *2 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2NO-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +H3NO-2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHN +1 *3 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH2N-2 +multiplicity 2 +1 *1 N u1 p1 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} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +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} +5 *4 H u0 p0 c0 {1,S} + +CH2N-3 +multiplicity 2 +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CHN-2 +1 *2 N u0 p1 c0 {2,T} +2 *3 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH4N +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3N-2 +1 *3 N u0 p1 c0 {2,D} {5,S} +2 *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} +5 H u0 p0 c0 {1,S} + +CH4N-2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *4 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} + +CH3N-3 +1 *2 N u0 p1 c0 {2,D} {5,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2NO +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 *3 N u1 p0 c+1 {1,S} {3,D} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHNO +1 O u0 p3 c-1 {2,S} +2 *3 N u0 p0 c+1 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 *2 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *1 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H6 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 *1 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *4 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} + +C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 *2 C u0 p0 c0 {3,S} {6,T} +6 *3 C u0 p0 c0 {4,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py index 1a73f90e99d..029b7a1b796 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Disproportionation/training/reactions.py @@ -2,26 +2,27 @@ # encoding: utf-8 name = "Disproportionation/training" -shortDesc = "Kinetics used to train group additivity values" -longDesc = """ -Put kinetic parameters for reactions to use as a training set for fitting -group additivity values in this file. +shortDesc = u"Reaction kinetics used to generate rate rules" +longDesc = u""" +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. """ entry( - index=0, - label="C2H + CH3O <=> C2H2 + CH2O", - degeneracy=1, - kinetics=Arrhenius( - A=(3.61e13, "cm^3/(mol*s)", "*|/", 5), - n=0, - Ea=(0, "kcal/mol"), - T0=(1, "K"), - Tmin=(300, "K"), - Tmax=(2500, "K"), - ), - rank=4, - shortDesc="""Tsang [90] Literature review.""", - longDesc=""" + index = 0, + label = "C2H + CH3O <=> C2H2 + CH2O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.61e+13, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 9, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" [90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. Literature review: C2H + CH2OH --> C2H2 + CH2O @@ -35,3 +36,3663 @@ MRH 30-Aug-2009 """, ) + +entry( + index = 1, + label = "C2H3 + O2 = C2H2_1 + HO2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.04e+16, 'cm^3/(mol*s)', '*|/', 5), + n = -1.26, + Ea = (3.31, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""S.S. Merchant estimate""", + longDesc = +u""" +This rate rule is a estimate taken from NIST, ref: Aromatic and Polycyclic Aromatic +Hydrocarbon Formation in a Laminar Premixed n-butane Flame +Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 +""", +) + +entry( + index = 2, + label = "C2H5 + O2 <=> HO2 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (66.9022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: i-C3H7 + O2 = HO2 + C3H6 + +pg. 931-932: Discussion on evaluated data + +Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported + +value. Author notes that more recent work on C2H5+O2 suggested that the +addition and disproportionation rxns may be coupled through a common intermediate. +For the time being, the author decided to recommend the only experimentally +reported rate coefficient, only for temperatures above 700K, as they note the +addition rxn should be the predominant rxn at lower temperatures. +MRH 30-Aug-2009 + +Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;Cmethyl_Csrad +""", +) + +entry( + index = 3, + label = "CH2 + C2H5 <=> CH3 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 + +pg. 944: Discussion on evaluated data + +Entry 42,26: No data available at the time. Author suggests this is a minor channel, + +stating the main process should be combination, leading to chemically activated +i-butyl radical. Rate coefficient is estimate. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;Cmethyl_Csrad +""", +) + +entry( + index = 4, + label = "H + C2H5 <=> H2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + i-C3H7 --> C3H6 + H2 + +pg. 932: Discussion on evaluated data + +Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient + +expression equal to double the rate expression of H+C2H5=H2+C2H4. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;Cmethyl_Csrad +""", +) + +entry( + index = 5, + label = "CH3_r1 + C2H5 <=> CH4 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.57e+14, 'cm^3/(mol*s)', '*|/', 1.1), + n = -0.68, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + i-C3H7 --> C3H6 + CH4 + +pg. 937: Discussion on evaluated data + +Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on + +the rate coefficient of total CH3+i-C3H7 decomposition matches very well with +the coefficient derived from the recommended rate of CH3+CH3 decomposition, the +recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author +recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s +for the addition rexn (based on the geometric mean rule???) and recommends the +branching ratio of 0.16 reported by Gibian and Corley (1973). +NOTE: Previous data entry appeared to compute A and n as such: + +A = 0.16 * 4.7x10^-11 * (1/300)^0.68 +n = 0.68 +However, MRH would compute A and n: + +A = 0.16 * 4.7x10^-11 * (300)^0.68 +n = -0.68 +These are the values that now reside in the database. The online NIST database + +(kinetics.nist.gov) agree with what I have calculated. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;Cmethyl_Csrad +""", +) + +entry( + index = 6, + label = "C2H5 + C2H5-2 <=> C2H6 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.9e+13, 'cm^3/(mol*s)', '*|/', 1.1), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (c): No data available at the time. The rate coefficient expression for + +the combination rxn is computed using the geometric mean rule and is reported as +2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for +disproportionation to addition is that reported by Gibian and Corley (1973). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;Cmethyl_Csrad +""", +) + +entry( + index = 7, + label = "C3H5 + C2H5 <=> C3H6 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.374e+14, 'cm^3/(mol*s)', '*|/', 3), + n = -0.35, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,42(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.2. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;Cmethyl_Csrad +""", +) + +entry( + index = 8, + label = "CH3O-2 + C2H5 <=> CH4O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.67e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH + +pg. 945: Discussion on evaluated data + +Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient + +of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;Cmethyl_Csrad +""", +) + +entry( + index = 9, + label = "C2H5 + C3H7 <=> C3H8 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.33e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.7, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 + +pg. 946-947: Discussion on evaluated data + +Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient + +expression for addition rxn to 4 sets of experimental data. Recommended branching +ratio agrees well with most of the experimental data. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;Cmethyl_Csrad +""", +) + +entry( + index = 10, + label = "C2H5 + C4H9 <=> C4H10 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.58e+15, 'cm^3/(mol*s)', '*|/', 1.7), + n = -1.1, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 + +pg. 46: Discussion on evaluated data + +Entry 44,42 (a): The author computes the combination rate expression using the geometric + +mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The +disproportionation rate coefficient expression was then computed using the +reported branching ratio. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;Cmethyl_Csrad +""", +) + +entry( + index = 11, + label = "C2H3-2 + C2H5 <=> C2H4-2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.56e+14, 'cm^3/(mol*s)', '*|/', 1.5), + n = -0.7, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 + +pg. 939-940: Discussion on evaluated data + +Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient + +expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also +recommends the branching ratio of disproportionation to addition of the +C2H5+i-C3H7 system for the C2H3+i-C3H7 system. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;Cmethyl_Csrad +""", +) + +entry( + index = 12, + label = "C2H + C2H5 <=> C2H2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + i-C3H7 --> C3H6 + C2H2 + +pg. 941-942: Discussion on evaluated data + +Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient + +of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;Cmethyl_Csrad +""", +) + +entry( + index = 13, + label = "HO + C2H5 <=> H2O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.23e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + i-C3H7 --> C3H6 + H2O + +pg. 934: Discussion on evaluated data + +Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction + +rxn and an addition + hot adduct decomposition rxn will result in the same products. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;Cmethyl_Csrad +""", +) + +entry( + index = 14, + label = "H + CH3O-3 <=> H2 + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.43e+13, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. +pg.523: Discussion of evaluated data + +H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. + +MRH assumes the recommended value comes from a previous review article published +by authors. In any case, recommended data fits the reported data well. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: H_rad;Cmethyl_Orad +""", +) + +entry( + index = 15, + label = "C3H7-2 + O2 <=> HO2 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.833e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (62.1324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (900, 'K'), + ), + rank = 10, + shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: n-C3H7 + O2 = HO2 + C3H6 + +pg. 914-915: Discussion on evaluated data + +Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the + +literature. The author notes that the data reported in the literature suggests +the formation of C3H6 is controlled by the addition rxn. The author further +notes that it is surprising that p-dependence effects are not observed for +C3H6 formation. +MRH 30-Aug-2009 + +Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;C/H2/Nd_Csrad +""", +) + +entry( + index = 16, + label = "CH2 + C3H7-2 <=> CH3 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 + +pg. 925: Discussion on evaluated data + +Entry 41,26: No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn. The author then recommends that the disproportionation +rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient +is an upper limit. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;C/H2/Nd_Csrad +""", +) + +entry( + index = 17, + label = "C2H3S + C3H7-2 <=> C2H4S + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.438, 'cm^3/(mol*s)'), + n = 3.13, + Ea = (-15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/OneDe;C/H2/Nd_Csrad +""", +) + +entry( + index = 18, + label = "H + C3H7-2 <=> H2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + n-C3H7 --> C3H6 + H2 + +pg. 915-916: Discussion on evaluated data + +Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient + +of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 19, + label = "C4H7 + C2H5S <=> C4H8 + C2H4S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.526e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + n-C3H7 --> C3H6 + CH4 + +pg. 920: Discussion on evaluated data + +Entry 41,16 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.06 (which appears to MRH to be consistent with the experimentally +measured branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/OneDeC;C/H2/Nd_Srad +""", +) + +entry( + index = 20, + label = "CH3_r1 + C3H7-2 <=> CH4 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)', '*|/', 1.7), + n = -0.32, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + n-C3H7 --> C3H6 + CH4 + +pg. 920: Discussion on evaluated data + +Entry 41,16 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.06 (which appears to MRH to be consistent with the experimentally +measured branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C/H2/Nd_Csrad +""", +) + +entry( + index = 21, + label = "C3H7-2 + C2H5-2 <=> C2H6 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.9e+12, 'cm^3/(mol*s)', '*|/', 1.4), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.073 (which is an average of the 2 experimentally determined +branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C/H2/Nd_Csrad +""", +) + +entry( + index = 22, + label = "C5H7 + C2H5S <=> C5H8 + C2H4S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.88e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.073 (which is an average of the 2 experimentally determined +branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/TwoDe;C/H2/Nd_Srad +""", +) + +entry( + index = 23, + label = "C3H5 + C3H7-2 <=> C3H6 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,41(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.07. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;C/H2/Nd_Csrad +""", +) + +entry( + index = 24, + label = "C2H3S + C4H9-2 <=> C2H4S + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.63e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/OneDe;C/H/NdNd_Csrad +""", +) + +entry( + index = 25, + label = "CH3O-2 + C3H7-2 <=> CH4O + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH + +pg. 926: Discussion on evaluated data + +Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient + +for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author +also estimates the branching ratio of disproportionation to addition as 0.051 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;C/H2/Nd_Csrad +""", +) + +entry( + index = 26, + label = "C4H9-2 + CH3S <=> CH4S + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.63e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH + +pg. 926: Discussion on evaluated data + +Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient + +for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author +also estimates the branching ratio of disproportionation to addition as 0.051 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: S_rad/NonDeC;C/H/NdNd_Csrad +""", +) + +entry( + index = 27, + label = "C3H7-2 + C3H7 <=> C3H8 + C3H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.13e+13, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 + +pg. 945-946: Discussion on evaluated data + +Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate +for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends +the branching ratio of disproportionation to addition reported by Gibian and +Corley (1973). +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C/H2/Nd_Csrad +""", +) + +entry( + index = 28, + label = "C3H7-2 + C4H9 <=> C4H10 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.32e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 + +pg. 45: Discussion on evaluated data + +Entry 44,41 (a): No data available at the time. Author estimates the rate expression + +for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct +and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation +rate expression using the branching ratio; the branching ratio is from "analogous +processes". +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;C/H2/Nd_Csrad +""", +) + +entry( + index = 29, + label = "C2H3-2 + C3H7-2 <=> C2H4-2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.42e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 + +pg. 922: Discussion on evaluated data + +Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient + +based on the rxn C2H5+n-C3H7=C3H6=C2H6. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 30, + label = "HS2 + C5H9 <=> H2S2 + C5H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.288e+09, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (2.13384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Very rough based on R_Recomb #491""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd +""", +) + +entry( + index = 31, + label = "C2H + C3H7-2 <=> C2H2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.206e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + n-C3H7 --> C3H6 + C2H2 + +pg. 923: Discussion on evaluated data + +Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic + +than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, +namely 1.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;C/H2/Nd_Csrad +""", +) + +entry( + index = 32, + label = "HS2 + CH3S-2 <=> H2S2 + CH2S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.44e+08, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (2.13384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Very rough based on R_Recomb #491""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeS;S_Csrad +""", +) + +entry( + index = 33, + label = "HO + C3H7-2 <=> H2O + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.82e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + n-C3H7 --> C3H6 + H2O + +pg. 917: Discussion on evaluated data + +Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based + +on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 34, + label = "C4H9-2 + O2 <=> HO2 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4088e+10, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: O2 + iC4H9 --> iC4H8 + HO2 + +pg. 52-53: Discussion on evaluated data + +Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed + +by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the +current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;C/H/NdNd_Csrad +""", +) + +entry( + index = 35, + label = "C2H + C4H9-2 <=> C2H2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 + +pg. 61: Discussion on evaluated data + +Entry 45,21: No data available at the time. The author estimates the rate of + +disproportionation to be 1x10^-11 cm3/molecule/s. +*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;C/H/NdNd_Csrad +""", +) + +entry( + index = 36, + label = "H + C4H9-2 <=> H2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.04e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: H + i-C4H9 --> i-C4H8 + H2 + +pg. 53: Discussion on evaluated data + +Entry 45,4 (c): No data available at the time. The author estimates the disproportionation + +rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 +H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). +The author also states that the branching ratio is pressure-dependent and supplies +fall-off tables and collisional efficiencies. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 37, + label = "CH3_r1 + C4H9-2 <=> CH4 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.02e+12, 'cm^3/(mol*s)', '*|/', 2), + n = -0.32, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 + +pg. 58: Discussion on evaluated data + +Entry 45,16 (b): No data available at the time. The author estimates the disproportionation + +rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C/H/NdNd_Csrad +""", +) + +entry( + index = 38, + label = "C4H9-2 + C2H5-2 <=> C2H6 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 + +pg. 59: Discussion on evaluated data + +Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. + +The combination rate coefficient was computed using the geometric mean rule (of the +rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate +coefficient was computed using the disproportionation-to-combination ratio reported +by Gibian and Corley (1973). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C/H/NdNd_Csrad +""", +) + +entry( + index = 39, + label = "CH3O-2 + C4H9-2 <=> CH4O + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH + +pg. 64: Discussion on evaluated data + +Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH + +is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;C/H/NdNd_Csrad +""", +) + +entry( + index = 40, + label = "C3H5 + C4H9-2 <=> C3H6 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.566e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 + +pg.270: Discussion on evaluated data + +Entry 47,45(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;C/H/NdNd_Csrad +""", +) + +entry( + index = 41, + label = "C4H9-2 + C3H7 <=> C3H8 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+13, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 + +pg. 65: Discussion on evaluated data + +Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, + +not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively +small discrepancy between the author's stated and implemented calculation. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C/H/NdNd_Csrad +""", +) + +entry( + index = 42, + label = "C4H9-2 + C4H9 <=> C4H10 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 + +pg. 66: Discussion on evaluated data + +Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 + +is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_rad/Cs3;C/H/NdNd_Csrad +""", +) + +entry( + index = 43, + label = "C2H3-2 + C4H9-2 <=> C2H4-2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 4), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 + +pg. 60: Discussion on evaluated data + +Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 44, + label = "HO + C4H9-2 <=> H2O + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: OH + i-C4H9 --> i-C4H8 + H2O + +pg. 55: Discussion on evaluated data + +Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 45, + label = "C3H5-2 + O2 <=> HO2 + C3H4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.2044e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (56.6932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 + +pg.251: Discussion on evaluated data + +*** UPPER LIMIT *** + +Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable + +at high temperatures. There were conflicting results published regarding the +significance above 461K (Morgan et al. and Slagle and Gutman). The author thus +decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) +cm3/molecule/s. The author further notes that this upper limit assumes no +contribution from a complex rearrangement of the adduct. Finally, the author +notes that this rxn should not be significant in combustion situations. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;Cdpri_Csrad +""", +) + +entry( + index = 46, + label = "CH3_r1 + C3H5-2 <=> CH4 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 + +pg.257: Discussion on evaluated data + +Entry 47,16(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.03. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. +NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near + +the beginning of the review article (summarizing all reported data) and in the NIST +online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the +geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl +combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). +Multiplying by 0.03 results in the recommended rate coefficient expression. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;Cdpri_Csrad +""", +) + +entry( + index = 47, + label = "C3H5-2 + C2H5-2 <=> C2H6 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 + +pg.259: Discussion on evaluated data + +Entry 47,17(a): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.047 (James and Troughton) +and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric +mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;Cdpri_Csrad +""", +) + +entry( + index = 48, + label = "C3H5 + C3H5-2 <=> C3H6 + C3H4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.686e+11, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 + +pg.271-272: Discussion on evaluated data + +Entry 47,47(b): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) +and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results +of Tulloch et al. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;Cdpri_Csrad +""", +) + +entry( + index = 49, + label = "C3H5-2 + C3H7 <=> C3H8 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 + +pg.268: Discussion on evaluated data + +Entry 47,42(b): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;Cdpri_Csrad +""", +) + +entry( + index = 50, + label = "C3H5-2 + C4H9 <=> C4H10 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 + +pg.269: Discussion on evaluated data + +Entry 47,44(b): No data available at the time. Recommended rate coefficient expression + +based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing +Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;Cdpri_Csrad +""", +) + +entry( + index = 51, + label = "C2H3-2 + C3H5-2 <=> C2H4-2 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 + +pg.261-262: Discussion on evaluated data + +Entry 47,19(d): No data available at the time. Author recommends a rate coefficient + +of 4x10^-12 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;Cdpri_Csrad +""", +) + +entry( + index = 52, + label = "HO + C3H5-2 <=> H2O + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: OH + C3H5 --> H2C=C=CH2 + H2O + +pg.253: Discussion on evaluated data + +Entry 47,6(a): No data available at the time. Author recommends a rate coefficient + +of 1x10^-11 cm3/molecule/s, based on "comparable rxns". +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;Cdpri_Csrad +""", +) + +entry( + index = 53, + label = "CH3O + O2 <=> HO2 + CH2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.14418e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Atkinson et al [98] literature review.""", + longDesc = +u""" +[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. +Literature review: CH3CHOH + O2 --> CH3CHO + HO2 + +Recommended value is k298. This reference just gives a table of results, + +with no discussion on how the preferred numbers were arrived at. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;O_Csrad +""", +) + +entry( + index = 54, + label = "CH3O + O <=> HO-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.04e+13, 'cm^3/(mol*s)', '+|-', 3.01e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Grotheer et al [189].""", + longDesc = +u""" +[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. +Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 + +O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO + +O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO + +pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. + +pg.965-967: Discussion on measured rate coefficients. + +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: O_atom_triplet;O_Csrad +""", +) + +entry( + index = 55, + label = "CH2 + CH3O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2 + CH2OH --> CH3 + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O + +Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;O_Csrad +""", +) + +entry( + index = 56, + label = "H + CH3O <=> H2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)', '+|-', 1e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + ), + rank = 10, + shortDesc = u"""Edelbuttel-Einhaus et al [190].""", + longDesc = +u""" +[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. +Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 + +H + CH3CHOH --> H2 + CH3CHO + +H+CH3CHOH --> H2+CH3CHO + +pg.661: Measured rate coefficient mentioned in abstract as k6. + +pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is + +for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient +was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the +value the authors used was 3.6x10^13 cm3/mol/s. +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: H_rad;O_Csrad +""", +) + +entry( + index = 57, + label = "CH3O + CH3_r1 <=> CH4 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.49e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Pagsberg et al [191].""", + longDesc = +u""" +[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. +Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. + +CH2OH + CH3 --> CH2O + CH4 + +pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of + +gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. +The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an + +"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". +MRH is skeptical of data, as this specific rxn is not directly referenced in the article, + +nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. +The value of A in the database is consistent with that reported in Table 2. +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: C_methyl;O_Csrad +""", +) + +entry( + index = 58, + label = "CH3O + C2H5-2 <=> C2H6 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: C2H5 + CH2OH --> C2H6 + CH2O + +pg. 502: Discussion on evaluated data + +Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O + +Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. + +No data at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;O_Csrad +""", +) + +entry( + index = 59, + label = "CH3O + C3H5 <=> C3H6 + CH2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+13, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + CH2OH --> CH2O + C3H6 + +pg.267: Discussion on evaluated data + +Entry 47,39: No data available at the time. Author notes that combination of these two + +reactants will form 3-butene-1-ol which should decompose under combustion conditions +to form C3H6 + CH2O (same products). The author therefore recommends a rate +coefficient of 3x10^-11 cm3/molecule/s. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;O_Csrad +""", +) + +entry( + index = 60, + label = "CH3O-2 + CH3O <=> CH4O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.82e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + CH2OH --> CH3OH + CH2O + +pg. 506: Discussion on evaluated data + +Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O + +Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates + +a disproportionation to combination ratio of 0.5 +NOTE: Rate coefficient given in table at beginning of reference (summarizing all data + +presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online +database (kinetics.nist.gov) reports this number as well. However, the discussion +on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. +MRH 30-Aug-2009 + +*** NEED TO INVESTIGATE *** + +Converted to training reaction from rate rule: C_rad/H2/O;O_Csrad +""", +) + +entry( + index = 61, + label = "CH3O + C3H7 <=> C3H8 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.35e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: CH2OH + i-C3H7 = C3H8 + CH2O + +pg. 945: Discussion on evaluated data + +Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based + +on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;O_Csrad +""", +) + +entry( + index = 62, + label = "CH3O + C4H9 <=> C4H10 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.47e+14, 'cm^3/(mol*s)', '*|/', 3), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 + +pg. 44: Discussion on evaluated data + +Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate + +coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a +disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient +expression. +*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match + +the rate for the disproportionation rxn. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;O_Csrad +""", +) + +entry( + index = 63, + label = "CH3O + C2H3-2 <=> C2H4-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + C2H3 --> C2H4 + CH2O + +pg. 503: Discussion on evaluated data + +Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O + +Author suggests a disproportionation rate coefficient near the collision limit, due + +to rxn's exothermicity. No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;O_Csrad +""", +) + +entry( + index = 64, + label = "CHO + CH3O <=> CH2O-3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HCO + CH2OH --> CH2O + CH2O + +pg. 500: Discussion on evaluated data + +Entry 39,15 (b): CH2OH + HCO --> 2 CH2O + +Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CO_pri_rad;O_Csrad +""", +) + +entry( + index = 65, + label = "HO + CH3O <=> H2O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: OH + CH2OH --> H2O + CH2O + +pg. 497: Discussion on evaluated data + +Entry 39,6: CH2OH + OH --> H2O + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;O_Csrad +""", +) + +entry( + index = 66, + label = "CH3O + CH3O-4 <=> CH4O-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH3O + CH2OH --> CH3OH + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_rad/NonDeC;O_Csrad +""", +) + +entry( + index = 67, + label = "HO2-2 + CH3O <=> H2O2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HO2 + CH2OH --> CH3OH + H2O2 + +pg. 498: Discussion on evaluated data + +Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O + +Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_rad/NonDeO;O_Csrad +""", +) + +entry( + index = 68, + label = "CH3S + CH3S-3 <=> CH4S + CH2S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.937e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Tycholiz et al [A].""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeC;Cmethyl_Srad +""", +) + +entry( + index = 69, + label = "C2H5S-2 + C3H7-2 <=> C2H6S + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.74e-06, 'cm^3/(mol*s)'), + n = 4.35, + Ea = (4.76976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H/CsS;C/H2/Nd_Csrad +""", +) + +entry( + index = 70, + label = "C4H7-2 + O2 <=> HO2 + C4H6", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""S.S. Merchant estimate""", + longDesc = +u""" +SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, +modified to account for allylic stability (+7 kcal) + +Converted to training reaction from rate rule: O2b;Cmethyl_Csrad/H/Cd +""", +) + +entry( + index = 71, + label = "C4H7-3 + O2 <=> HO2 + C4H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/De_Csrad +""", +) + +entry( + index = 72, + label = "C3H7-2 + O2 <=> HO2 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/Nd_Rrad +""", +) + +entry( + index = 73, + label = "C4H7-3 + O2 <=> HO2 + C4H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/De_Rrad +""", +) + +entry( + index = 74, + label = "C4H9-2 + O2 <=> HO2 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/NdNd_Rrad +""", +) + +entry( + index = 75, + label = "C5H9-2 + O2 <=> HO2 + C5H8-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/NdDe_Rrad +""", +) + +entry( + index = 76, + label = "C6H9 + O2 <=> HO2 + C6H8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/DeDe_Rrad +""", +) + +entry( + index = 77, + label = "HO2-3 + H2N <=> H3N + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: NH2_rad;O_Orad +""", +) + +entry( + index = 78, + label = "HN2 + O2 <=> HO2 + N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = -0.34, + Ea = (0.6276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O2b;N3d/H_d_Nrad +""", +) + +entry( + index = 79, + label = "H + HN2 <=> H2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 80, + label = "HO + HN2 <=> H2O + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 81, + label = "HN2 + O <=> HO-2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Nrad +""", +) + +entry( + index = 82, + label = "H2N + HN2 <=> H3N + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 83, + label = "HO2-2 + HN2 <=> H2O2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3d/H_d_Nrad +""", +) + +entry( + index = 84, + label = "HN2 + NO <=> HNO + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d_rad/O;N3d/H_d_Nrad +""", +) + +entry( + index = 85, + label = "H + H2N2 <=> H2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 86, + label = "H2N2 + O <=> HO-2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nbirad +""", +) + +entry( + index = 87, + label = "HO + H2N2 <=> H2O + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 88, + label = "H2N2 + CH3_r1 <=> CH4 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nbirad +""", +) + +entry( + index = 89, + label = "H2N + H2N2 <=> H3N + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 90, + label = "HO2-2 + H2N2 <=> H2O2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nbirad +""", +) + +entry( + index = 91, + label = "H + H3N2 <=> H2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 92, + label = "H3N2 + O <=> HO-2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nrad +""", +) + +entry( + index = 93, + label = "HO + H3N2 <=> H2O + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 94, + label = "H3N2 + CH3_r1 <=> CH4 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.64e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7.61488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nrad +""", +) + +entry( + index = 95, + label = "H2N + H3N2 <=> H3N + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.2e+05, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 96, + label = "HO2-2 + H3N2 <=> H2O2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nrad +""", +) + +entry( + index = 97, + label = "HO2-3 + H3N2-2 <=> H4N2 + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (8.91192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3s_rad/H/NonDeN;O_Orad +""", +) + +entry( + index = 98, + label = "H + H2NO <=> H2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6.52704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 99, + label = "H2NO + O <=> HO-2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (2.05016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Orad +""", +) + +entry( + index = 100, + label = "HO + H2NO <=> H2O + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 101, + label = "H2NO + CH3_r1 <=> CH4 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (12.3846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Orad +""", +) + +entry( + index = 102, + label = "H2N + H2NO <=> H3N + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 103, + label = "HO2-2 + H2NO <=> H2O2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Orad +""", +) + +entry( + index = 104, + label = "HO2-3 + H2NO-2 <=> H3NO + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_rad/NonDeN;O_Orad +""", +) + +entry( + index = 105, + label = "H + H2NO-3 <=> H2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (1.58992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;O_Nrad +""", +) + +entry( + index = 106, + label = "H2NO-3 + O <=> HO-2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;O_Nrad +""", +) + +entry( + index = 107, + label = "HO + H2NO-3 <=> H2O + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;O_Nrad +""", +) + +entry( + index = 108, + label = "H2NO-3 + CH3_r1 <=> CH4 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;O_Nrad +""", +) + +entry( + index = 109, + label = "H2N + H2NO-3 <=> H3N + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;O_Nrad +""", +) + +entry( + index = 110, + label = "HO2-2 + H2NO-3 <=> H2O2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29400, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;O_Nrad +""", +) + +entry( + index = 111, + label = "HO2-3 + H2NO-4 <=> H3NO-2 + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3s_rad/H/NonDeO;O_Orad +""", +) + +entry( + index = 112, + label = "HO2-2 + CH2N <=> H2O2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;Cds/H2_d_N3rad +""", +) + +entry( + index = 113, + label = "HO2-3 + CH2N-2 <=> CH3N + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3d_rad/C;O_Orad +""", +) + +entry( + index = 114, + label = "CH3_r1 + CH2N <=> CH4 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.62e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cds/H2_d_N3rad +""", +) + +entry( + index = 115, + label = "HO + CH2N <=> H2O + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 116, + label = "H + CH2N <=> H2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 117, + label = "H2N + CH2N <=> H3N + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.84e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 118, + label = "CH2N + O <=> HO-2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;Cds/H2_d_N3rad +""", +) + +entry( + index = 119, + label = "H + CH2N-3 <=> H2 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3d/H_d_Crad +""", +) + +entry( + index = 120, + label = "CH2N-3 + O <=> HO-2 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Crad +""", +) + +entry( + index = 121, + label = "HO + CH2N-3 <=> H2O + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Crad +""", +) + +entry( + index = 122, + label = "CH2N-3 + CH3_r1 <=> CH4 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3d/H_d_Crad +""", +) + +entry( + index = 123, + label = "H + CH4N <=> H2 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.16e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cmethyl_Nrad +""", +) + +entry( + index = 124, + label = "CH4N + O <=> HO-2 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;Cmethyl_Nrad +""", +) + +entry( + index = 125, + label = "HO + CH4N <=> H2O + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cmethyl_Nrad +""", +) + +entry( + index = 126, + label = "CH4N + CH3_r1 <=> CH4 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cmethyl_Nrad +""", +) + +entry( + index = 127, + label = "H + CH4N-2 <=> H2 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Cssrad +""", +) + +entry( + index = 128, + label = "CH4N-2 + O <=> HO-2 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Cssrad +""", +) + +entry( + index = 129, + label = "HO + CH4N-2 <=> H2O + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Cssrad +""", +) + +entry( + index = 130, + label = "CH3_r1 + CH4N-2 <=> CH4 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-2.63592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Cssrad +""", +) + +entry( + index = 131, + label = "H + CH2NO <=> H2 + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 +The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH +(D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 132, + label = "HO + CH2NO <=> H2O + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O +(D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 133, + label = "CH3_r1 + CH2NO <=> CH4 + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 +(D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 134, + label = "H2N + CH2NO <=> H3N + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 +(D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 135, + label = "C5H7 + C4H7-2 <=> C5H8 + C4H6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""Estimated by S.S. Merchant""", + longDesc = +u""" +Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical +NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized +and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. + +Converted to training reaction from rate rule: C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd +""", +) + +entry( + index = 136, + label = "C6H5 + C6H5-2 <=> C6H6 + C6H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1350, 'cm^3/(mol*s)'), n=2.7, Ea=(-4.403, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ['Tranter, R. S.', 'Klippenstein, S. J.', 'Harding, L. B.', 'Giri, B. R.', 'Yang, X.', 'Kiefer, J. H.'], + title = 'Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (32)', + pages = '8240-8261', + year = '2010', + ), + referenceType = "theory", + rank = 3, + longDesc = +u""" +CASPT2(2e,2o)/cc-pvdz (VRC-TST) +""", +) + diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py index 2c21799cda4..a47bd3dc779 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py @@ -2,316 +2,7198 @@ # encoding: utf-8 name = "H_Abstraction/groups" -shortDesc = "" -longDesc = """ +shortDesc = u"" +longDesc = u""" The reaction site *3 needs a lone pair in order to react. It cannot be 2S or 4S. """ -template( - reactants=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], - products=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], - ownReverse=True, +template(reactants=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], products=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], ownReverse=True) + +reversible = True + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 0, + label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", + group = "OR{Xtrirad_H, Xbirad_H, Xrad_H, X_H}", + kinetics = None, +) + +entry( + index = 1, + label = "Y_rad_birad_trirad_quadrad", + group = "OR{Y_rad, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", + kinetics = None, +) + +entry( + index = 2, + label = "Xtrirad_H", + group = "OR{C_quartet_H, C_doublet_H}", + kinetics = None, +) + +entry( + index = 3, + label = "C_quartet_H", + group = +""" +1 *1 C u3 p0 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_doublet_H", + group = +""" +1 *1 C u1 p1 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Xbirad_H", + group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", + kinetics = None, +) + +entry( + index = 6, + label = "CH2_triplet_H", + group = +""" +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CH2_singlet_H", + group = +""" +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "NH_triplet_H", + group = +""" +1 *1 N u2 p1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NH_singlet_H", + group = +""" +1 *1 N u0 p2 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Xrad_H", + group = +""" +1 *1 R!H u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "C_rad_H", + group = +""" +1 *1 C u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "CH3_rad_H", + group = +""" +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Cs/H2/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "OH_rad_H", + group = +""" +1 *1 O u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Srad_H", + group = +""" +1 *1 S u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "N3s_rad_H", + group = +""" +1 *1 N3s u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "NH2_rad_H", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "N3s_rad_H_pri", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [C,N,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "N3s_rad_H/H/NonDeN", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 1000, + label = "N5sc_radH", + group = +""" +1 *1 N5sc u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "X_H", + group = +""" +1 *1 R u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "H2", + group = +""" +1 *1 H u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Ct_H", + group = +""" +1 *1 Ct u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 [C,N] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Ct/H/NonDeC", + group = +""" +1 *1 Ct u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Ct/H/NonDeN", + group = +""" +1 *1 Ct u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N3t u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 25, + label = "O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "O_pri", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "O_sec", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "O/H/NonDeC", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "O/H/NonDeO", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "H2O2", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 O u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "ROOH_pri", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "ROOH_sec", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 O u0 {1,S} {3,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "ROOH_ter", + group = +""" +1 *1 O u0 {2,S} {7,S} +2 O u0 {1,S} {3,S} +3 C u0 {2,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "O/H/NonDeN", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "O/H/OneDe", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 36, + label = "O/H/OneDeC", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "O/H/OneDeN", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "OSrad_O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [O,S] u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Orad_O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Srad_O_H", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "S_H", + group = +""" +1 *1 S u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "S_pri", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "S/H/single", + group = +""" +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "S/H/NonDeC", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 45, + label = "S/H/NonDeS", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "S/H/NonDeN", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "S/H/NonDeO", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "S/H/OneDe", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "S/H/Ct", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "S/H/Cb", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "S/H/CO", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "S/H/Cd", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 53, + label = "S/H/CS", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 CS u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 54, + label = "S/H/Rad", + group = +""" +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "S/H/CRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "S/H/SRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "S/H/NRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "S/H/ORad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 O u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "S/H/MulBondRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [Cd,CO,CS] u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "S/H/CORad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CO u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "S/H/CdRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cd u1 {1,S} {4,D} +4 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 62, + label = "S/H/CSRad", + group = +""" +1 *1 S2s u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 CS u1 {1,S} {4,D} +4 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 63, + label = "S/H/double", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +""", + kinetics = None, +) + +entry( + index = 64, + label = "S/H/double_val4", + group = +""" +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +""", + kinetics = None, +) + +entry( + index = 65, + label = "S/H/double_val4C", + group = +""" +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 66, + label = "S/H/double_val4N", + group = +""" +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} +""", + kinetics = None, +) + +entry( + index = 67, + label = "S/H/double_val4S", + group = +""" +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} +""", + kinetics = None, +) + +entry( + index = 68, + label = "S/H/double_val4O", + group = +""" +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O ux {1,D} +""", + kinetics = None, +) + +entry( + index = 69, + label = "S/H/double_val6", + group = +""" +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +""", + kinetics = None, +) + +entry( + index = 70, + label = "S/H/double_val6C", + group = +""" +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} +""", + kinetics = None, +) + +entry( + index = 71, + label = "S/H/double_val6N", + group = +""" +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} +""", + kinetics = None, +) + +entry( + index = 72, + label = "S/H/double_val6S", + group = +""" +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} +""", + kinetics = None, +) + +entry( + index = 73, + label = "S/H/double_val6O", + group = +""" +1 *1 S6d u0 p0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 74, + label = "S/H/twoDoubles", + group = +""" +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +4 R!H ux {1,D} +""", + kinetics = None, +) + +entry( + index = 75, + label = "S/H/twoDoublesOO", + group = +""" +1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +4 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 76, + label = "S/H/triple", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} +""", + kinetics = None, +) + +entry( + index = 77, + label = "S/H/triple_val4", + group = +""" +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} +""", + kinetics = None, +) + +entry( + index = 78, + label = "S/H/triple_val4C", + group = +""" +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} +""", + kinetics = None, +) + +entry( + index = 79, + label = "S/H/triple_val4N", + group = +""" +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 80, + label = "S/H/triple_val4S", + group = +""" +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 81, + label = "S/H/triple_val6", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} +""", + kinetics = None, +) + +entry( + index = 82, + label = "S/H/triple_val6C", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} +""", + kinetics = None, +) + +entry( + index = 83, + label = "S/H/triple_val6N", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 84, + label = "S/H/triple_val6S", + group = +""" +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Cd_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [C,N] u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Cd_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Cd/H2/NonDeC", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "Cd/H2/NonDeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 N3d u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Cd_sec", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 [Cd,N] u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Cd/H/NonDeC", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Cd/H/NonDeO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 O u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Cd/H/NonDeS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Cd/H/NonDeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3s,N5sc] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Cd/H/OneDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 95, + label = "Cd/H/Ct", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 96, + label = "Cd/H/Cb", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 97, + label = "Cd/H/CO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Cd/H/Cd", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {6,S} +3 Cd u0 {1,S} {5,D} +4 *2 H u0 {1,S} +5 C u0 {3,D} +6 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Cd/H/CS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Cd/H/DeN", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} +4 [N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 101, + label = "Cd_allenic", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Cd_Cdd/H2", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cdd u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Cb_H", + group = +""" +1 *1 Cb u0 {2,B} {3,B} {4,S} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +4 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 104, + label = "CO_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 105, + label = "CO_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 106, + label = "CO_sec", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 107, + label = "CO/H/NonDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 108, + label = "CO/H/Cs", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 109, + label = "CO/H/Cs\Cs|Cs", + group = +""" +1 *1 C u0 {2,S} {4,D} {5,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {1,S} +6 Cs u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 110, + label = "CO/H/OneDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "CS_H", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 112, + label = "CS_pri", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 113, + label = "CS_sec", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 114, + label = "CS/H/NonDeC", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "CS/H/NonDeO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 116, + label = "CS/H/NonDeS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "CS/H/OneDe", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 118, + label = "CS/H/Ct", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "CS/H/Cb", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, + label = "CS/H/CO", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 121, + label = "CS/H/Cd", + group = +""" +1 *1 C u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 S u0 {1,D} +4 *2 H u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 122, + label = "CS/H/CS", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 S u0 {1,D} +3 *2 H u0 {1,S} +4 CS u0 {1,S} {5,D} +5 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 123, + label = "Cs_H", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "C_methane", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 125, + label = "C_pri", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 126, + label = "C/H3/Cs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 127, + label = "C/H3/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 128, + label = "C/H3/Cs\OneNonDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 129, + label = "C/H3/Cs\H2\Cs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 130, + label = "C/H3/Cs\H2\Cs|O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 131, + label = "C/H3/Cs\H2\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [O,S] u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 132, + label = "C/H3/Cs\TwoNonDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cs,O,S] u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 133, + label = "C/H3/Cs\H\Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 [O,S] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 134, + label = "C/H3/Cs\H\Cs\Cs|O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} {9,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 135, + label = "C/H3/Cs\TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "1_methyl_CPD", + group = +""" +1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cs u0 {1,S} {2,S} {5,S} {10,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +10 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 137, + label = "C/H3/O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 138, + label = "C/H3/S", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 139, + label = "C/H3/OneDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 140, + label = "C/H3/Ct", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 141, + label = "C/H3/Cb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 142, + label = "C/H3/CO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 143, + label = "C/H3/CS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 144, + label = "C/H3/Cd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 145, + label = "2_methyl_CPD", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 146, + label = "3_methyl_CPD", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {3,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 147, + label = "C/H3/Cd\H_Cd\H2", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 148, + label = "C/H3/Cd\H_Cd\H\Cs", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Cs u0 {3,S} +9 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 149, + label = "C/H3/Cd\Cs_Cd\H2", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 150, + label = "Cs/H3/NonDeN", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 N3s u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 151, + label = "Cs/H3/OneDeN", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 [N3d,N5dc] u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 152, + label = "C_sec", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 153, + label = "C/H2/NonDeC", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 154, + label = "C/H2/Cs/Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 [O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 155, + label = "C/H2/Cs/Cs\Cs|O", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {7,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {1,S} +7 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 156, + label = "C/H2/NonDeC_5ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 157, + label = "C/H2/NonDeC_5ring_fused6_1", + group = +""" +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 158, + label = "C/H2/NonDeC_5ring_fused6_2", + group = +""" +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 159, + label = "C/H2/NonDeC_5ring_alpha6ring", + group = +""" +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 160, + label = "C/H2/NonDeC_5ring_beta6ring", + group = +""" +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 161, + label = "C/H2/Cs\H3/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 162, + label = "C/H2/NonDeO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 163, + label = "C/H2/CsO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 164, + label = "C/H2/Cs\Cs2/O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} +6 H u0 {1,S} +7 *2 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 165, + label = "C/H2/O2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "C/H2/NonDeS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, + label = "C/H2/CsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 168, + label = "C/H2/NonDeN", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 169, + label = "C/H2/OneDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 170, + label = "C/H2/OneDeC", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 171, + label = "C/H2/CtCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 172, + label = "C/H2/CbCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 173, + label = "C/H2/COCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 174, + label = "C/H2/CO\H/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 O u0 {3,D} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 175, + label = "C/H2/CdCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 176, + label = "C/H2/Cd\H_Cd\H2/Cs\H3", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} {10,S} +4 Cd u0 {3,D} {11,S} {12,S} +5 *2 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 177, + label = "C/H2/CSCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 178, + label = "C/H2/OneDeO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 179, + label = "C/H2/OneDeS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 180, + label = "C/H2/CbS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 181, + label = "C/H2/CtS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 182, + label = "C/H2/CdS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 183, + label = "C/H2/CSS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 S u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 184, + label = "C/H2/TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 185, + label = "C/H2/CtCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 186, + label = "C/H2/CtCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 187, + label = "C/H2/CtCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 188, + label = "C/H2/CbCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 189, + label = "C/H2/CbCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 190, + label = "C/H2/COCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +5 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 191, + label = "C/H2/CdCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 192, + label = "C/H2/CtCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 CS u0 {1,S} {6,D} +6 S u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 193, + label = "C/H2/CdCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 194, + label = "C/H2/CbCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 CS u0 {1,S} {6,D} +6 S u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 195, + label = "C/H2/CdCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 196, + label = "C/H2/COCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +5 CS u0 {1,S} {6,D} +6 S u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 197, + label = "C/H2/CdCd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 198, + label = "C/H2/CdCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 CS u0 {1,S} {7,D} +6 C u0 {4,D} +7 S u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 199, + label = "C/H2/CSCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} {6,D} +5 CS u0 {1,S} {7,D} +6 S u0 {4,D} +7 S u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 200, + label = "C_ter", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 201, + label = "C/H/NonDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cs,O,S,N] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +5 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 202, + label = "C/H/Cs3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 203, + label = "C/H/Cs2/Cs\O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [O,S] u0 {2,S} {15,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 204, + label = "C/H/Cs2/Cs\Cs|O", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {13,S} {14,S} {15,S} +5 Cs u0 {2,S} {12,S} {16,S} {17,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {5,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {4,S} +16 H u0 {5,S} +17 [O,S] u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 205, + label = "C/H/Cs3_5ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 206, + label = "C/H/Cs3_5ring_fused6", + group = +""" +1 *1 C u0 {3,S} {4,S} {5,S} {8,S} +2 Cs u0 {3,S} {6,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {2,S} {4,S} +7 Cs u0 {2,S} {5,S} +8 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 207, + label = "C/H/Cs3_5ring_adj5", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cs u0 {2,S} {8,S} +7 Cs u0 {3,S} {5,S} +8 Cs u0 {4,S} {6,S} +9 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 208, + label = "C/H/Cs2N", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 N u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 209, + label = "C/H/NDMustO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} +5 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 210, + label = "C/H/Cs2O", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 211, + label = "C/H/CsO2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 212, + label = "C/H/O3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 213, + label = "C/H/NDMustS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S] u0 {1,S} +5 [Cs,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 214, + label = "C/H/Cs2S", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 215, + label = "C/H/CsS2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 216, + label = "C/H/S3", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 217, + label = "C/H/NDMustOS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 S u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 218, + label = "C/H/CsOS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 O u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 219, + label = "C/H/OneDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 220, + label = "C/H/Cs2", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 221, + label = "C/H/Cs2Ct", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 222, + label = "C/H/Cs2Cb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 223, + label = "C/H/Cs2CO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 224, + label = "C/H/Cs2Cd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 225, + label = "C/H/Cs2CS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 226, + label = "C/H/CsO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "C/H/CsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 228, + label = "C/H/CbCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 229, + label = "C/H/CtCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 230, + label = "C/H/CdCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 231, + label = "C/H/CSCsS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 S u0 {1,S} +5 Cs u0 {1,S} +6 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 232, + label = "C/H/OO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 233, + label = "C/H/OS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 234, + label = "C/H/SS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 235, + label = "C/H/TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 236, + label = "C/H/Cs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 237, + label = "C/H/CtCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 238, + label = "C/H/CtCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, + label = "C/H/CtCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 240, + label = "C/H/CbCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, + label = "C/H/CbCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 242, + label = "C/H/COCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 243, + label = "C/H/CdCt", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 244, + label = "C/H/CtCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} +4 CS u0 {1,S} {6,D} +5 Cs u0 {1,S} +6 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 245, + label = "C/H/CdCb", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 Cb u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 246, + label = "C/H/CbCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 247, + label = "C/H/CdCO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 CO u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 248, + label = "C/H/COCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} +4 CS u0 {1,S} {6,D} +5 Cs u0 {1,S} +6 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 249, + label = "C/H/CdCd", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 Cs u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 250, + label = "C/H/CdCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} {7,D} +5 Cs u0 {1,S} +6 C u0 {3,D} +7 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 251, + label = "C/H/CSCS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} {6,D} +4 CS u0 {1,S} {7,D} +5 Cs u0 {1,S} +6 S u0 {3,D} +7 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 252, + label = "C/H/TDMustO", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 253, + label = "C/H/TDMustS", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 254, + label = "C/H/ThreeDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 255, + label = "N3_H", + group = +""" +1 *1 [N3s,N3d] u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 256, + label = "N3s_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 257, + label = "NH3", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 258, + label = "N3s_pri_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 259, + label = "N3s/H2/NonDe", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 260, + label = "N3s/H2/NonDeC", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 261, + label = "N3s/H2/NonDeO", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 262, + label = "N3s/H2/NonDeN", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 263, + label = "N3s/H2/OneDe", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 264, + label = "N3s/H2/OneDeN", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 265, + label = "N3s_sec_H", + group = +""" +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 266, + label = "N3d_H", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 267, + label = "N3d/H/NonDe", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 [N3d,O2d,Cd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 268, + label = "N3d/H/NonDeC", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 *2 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 269, + label = "N3d/H/NonDeO", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 270, + label = "N3d/H/NonDeN", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N3d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 271, + label = "N3d/H/OneDe", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 R!H u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 272, + label = "N3d/H/CddO", + group = +""" +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 O2d u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 273, + label = "N5_H", + group = +""" +1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 274, + label = "N5dc_H", + group = +""" +1 *1 N5dc u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 275, + label = "N5dc/H/NonDeOO", + group = +""" +1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} +2 *2 H u0 {1,S} +3 O2s u0 {1,S} +4 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 276, + label = "HCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 277, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", + kinetics = None, +) + +entry( + index = 278, + label = "C_quintet", + group = +""" +1 *3 C u4 p0 +""", + kinetics = None, +) + +entry( + index = 279, + label = "C_triplet", + group = +""" +1 *3 C u2 p1 +""", + kinetics = None, +) + +entry( + index = 280, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + kinetics = None, +) + +entry( + index = 281, + label = "N_atom_quartet", + group = +""" +1 *3 N u3 p1 +""", + kinetics = None, +) + +entry( + index = 282, + label = "N_atom_doublet", + group = +""" +1 *3 N u1 p2 +""", + kinetics = None, +) + +entry( + index = 283, + label = "CH_quartet", + group = +""" +1 *3 C u3 p0 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 284, + label = "CH_doublet", + group = +""" +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 285, + label = "Y_1centerbirad", + group = +""" +1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +""", + kinetics = None, +) + +entry( + index = 286, + label = "O_atom_triplet", + group = +""" +1 *3 O u2 +""", + kinetics = None, +) + +entry( + index = 287, + label = "S_atom_triplet", + group = +""" +1 *3 S u2 +""", + kinetics = None, +) + +entry( + index = 288, + label = "CH2_triplet", + group = +""" +1 *3 Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 289, + label = "NH_triplet", + group = +""" +1 *3 N3s u2 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 290, + label = "Y_rad", + group = +""" +1 *3 R u1 +""", + kinetics = None, +) + +entry( + index = 291, + label = "H_rad", + group = +""" +1 *3 H u1 +""", + kinetics = None, +) + +entry( + index = 292, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [Ct,O2s,S2s] u1 {2,[S,T]} +2 [Ct,O2s,S2s] u1 {1,[S,T]} +""", + kinetics = None, +) + +entry( + index = 293, + label = "O2b", + group = +""" +1 *3 O2s u1 {2,S} +2 O2s u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 294, + label = "S2b", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 S2s u1 p2 {1,S} +""", + kinetics = None, +) + +entry( + index = 295, + label = "C2b", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 296, + label = "Ct_rad", + group = +""" +1 *3 C u1 {2,T} +2 [C,N] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 297, + label = "Ct_rad/Ct", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 298, + label = "Ct_rad/N", + group = +""" +1 *3 Ct u1 {2,T} +2 [N3t,N5tc] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 299, + label = "O_rad", + group = +""" +1 *3 O u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 300, + label = "O_pri_rad", + group = +""" +1 *3 O u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 301, + label = "O_sec_rad", + group = +""" +1 *3 O u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 302, + label = "O_rad/NonDeC", + group = +""" +1 *3 O u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 303, + label = "O_rad/Cs\H2\Cs|H|Cs2", + group = +""" +1 C u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {1,S} {6,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 H u0 {1,S} +6 *3 O u1 {3,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 304, + label = "O_rad/NonDeO", + group = +""" +1 *3 O u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 305, + label = "OOC", + group = +""" +1 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 306, + label = "O_rad/NonDeN", + group = +""" +1 *3 O u1 {2,S} +2 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 307, + label = "O_rad/OneDe", + group = +""" +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 308, + label = "O_rad/OneDeC", + group = +""" +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 309, + label = "O_rad/Cd", + group = +""" +1 Cd u0 {2,S} {3,D} +2 *3 O u1 {1,S} +3 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 310, + label = "O_rad/Cd\H_Cd\H2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 311, + label = "O_rad/Cd\H_Cd\H\Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 312, + label = "O_rad/Cd\H_Cd\Cs2", + group = +""" +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 313, + label = "O_rad/Cd\Cs_Cd\H2", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 314, + label = "O_rad/Cd\Cs_Cd\H\Cs", + group = +""" +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 315, + label = "O_rad/Cd\Cs_Cd\Cs2", + group = +""" +1 *3 O u1 {2,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} {6,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 316, + label = "O_rad/OneDeN", + group = +""" +1 *3 O u1 {2,S} +2 [N3d,N3t,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 317, + label = "InChI=1S/NO3/c2-1(3)4", + group = +""" +1 *3 O2s u1 {2,S} +2 N5dc u0 {1,S} {3,D} {4,S} +3 O2d u0 {2,D} +4 O2s u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 318, + label = "S_rad", + group = +""" +1 *3 S u1 +""", + kinetics = None, +) + +entry( + index = 319, + label = "S_pri_rad", + group = +""" +1 *3 S2s u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 320, + label = "S_rad/single", + group = +""" +1 *3 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 321, + label = "S_rad/NonDeC", + group = +""" +1 *3 S2s u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 322, + label = "S_rad/NonDeS", + group = +""" +1 *3 S2s u1 {2,S} +2 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 323, + label = "S_rad/NonDeN", + group = +""" +1 *3 S2s u1 {2,S} +2 N u0 p1 {1,S} +""", + kinetics = None, +) + +entry( + index = 324, + label = "S_rad/NonDeO", + group = +""" +1 *3 S2s u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 325, + label = "S_rad/OneDe", + group = +""" +1 *3 S2s u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 326, + label = "S_rad/Ct", + group = +""" +1 *3 S2s u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 327, + label = "S_rad/Cb", + group = +""" +1 *3 S2s u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 328, + label = "S_rad/CO", + group = +""" +1 *3 S2s u1 {2,S} +2 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 329, + label = "S_rad/Cd", + group = +""" +1 Cd u0 {2,S} {3,D} +2 *3 S2s u1 {1,S} +3 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 330, + label = "S_rad/CS", + group = +""" +1 *3 S2s u1 {2,S} +2 CS u0 {1,S} {3,D} +3 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 331, + label = "S_rad/double", + group = +""" +1 *3 S u1 p[0,1] {2,D} +2 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 332, + label = "S_rad/double_val4", + group = +""" +1 *3 S u1 p1 {2,D} +2 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 333, + label = "S_rad/double_val4C", + group = +""" +1 *3 S u1 p1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 334, + label = "S_rad/double_val4N", + group = +""" +1 *3 S u1 p1 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 335, + label = "S_rad/double_val4S", + group = +""" +1 *3 S u1 p1 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 336, + label = "S_rad/double_val4O", + group = +""" +1 *3 S u1 p1 {2,D} +2 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 337, + label = "S_rad/double_val6", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 338, + label = "S_rad/double_val6C", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 339, + label = "S_rad/double_val6N", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 340, + label = "S_rad/double_val6S", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 S u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 341, + label = "S_rad/double_val6O", + group = +""" +1 *3 [S6d,S6dc] u1 p0 {2,D} +2 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 342, + label = "S_rad/twoDoubles", + group = +""" +1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} +2 R!H u0 {1,D} +3 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 343, + label = "S_rad/twoDoublesOO", + group = +""" +1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} +2 O u0 {1,D} +3 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 344, + label = "S_rad/triple", + group = +""" +1 *3 S u1 p[0,1] {2,T} +2 R!H u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 345, + label = "S_rad/triple_val4", + group = +""" +1 *3 S u1 p1 {2,T} +2 R!H u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 346, + label = "S_rad/triple_val4C", + group = +""" +1 *3 S u1 p1 {2,T} +2 C u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 347, + label = "S_rad/triple_val4N", + group = +""" +1 *3 S u1 p1 {2,T} +2 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 348, + label = "S_rad/triple_val4S", + group = +""" +1 *3 S u1 p1 {2,T} +2 S u0 p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 349, + label = "S_rad/triple_val6", + group = +""" +1 *3 S u1 p0 {2,T} +2 R!H u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 350, + label = "S_rad/triple_val6C", + group = +""" +1 *3 S u1 p0 {2,T} +2 C u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 351, + label = "S_rad/triple_val6N", + group = +""" +1 *3 S u1 p0 {2,T} +2 N u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 352, + label = "S_rad/triple_val6S", + group = +""" +1 *3 S u1 p0 {2,T} +2 S u0 p[0,1] {1,T} +""", + kinetics = None, +) + +entry( + index = 353, + label = "Cd_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 354, + label = "Cd_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 H u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 355, + label = "Cd_Cd\H2_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 356, + label = "Cd_Cd\H\Cs_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 357, + label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 358, + label = "Cd_Cd\Cs2_pri_rad", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 359, + label = "Cd_sec_rad", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 R!H u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 360, + label = "Cd_rad/NonDeC", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cs u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 361, + label = "Cd_Cd\H2_rad/Cs", + group = +""" +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 362, + label = "Cd_Cd\H\Cs_rad/Cs", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,D} {7,S} {8,S} +3 *3 Cd u1 {1,S} {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 363, + label = "Cd_rad/NonDeO", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 O u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 364, + label = "Cd_rad/NonDeS", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 S u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 365, + label = "Cd_rad/NonDeN", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 N u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 366, + label = "Cd_rad/OneDe", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 367, + label = "Cd_rad/Ct", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Ct u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 368, + label = "Cd_rad/Cb", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cb u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 369, + label = "Cd_rad/CO", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 CO u0 {1,S} +4 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 370, + label = "Cd_rad/Cd", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 371, + label = "Cd_rad/CS", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cd u0 {1,D} {5,S} +3 CS u0 {1,S} {4,D} +4 S u0 {3,D} +5 R u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "Cd_allenic_rad", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 373, + label = "Cd_Cdd_rad/H", + group = +""" +1 *3 Cd u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 374, + label = "Cb_rad", + group = +""" +1 *3 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +""", + kinetics = None, +) + +entry( + index = 375, + label = "CO_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 376, + label = "CO_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 377, + label = "CO_sec_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 378, + label = "CO_rad/NonDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 379, + label = "CO_rad/Cs", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 380, + label = "CO_rad/OneDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 381, + label = "CS_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 382, + label = "CS_pri_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 383, + label = "CS_sec_rad", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 384, + label = "CS_rad/NonDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 385, + label = "CS_rad/Cs", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 386, + label = "CS_rad/O", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 387, + label = "CS_rad/S", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 388, + label = "CS_rad/OneDe", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 389, + label = "CS_rad/Ct", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 390, + label = "CS_rad/Cb", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 391, + label = "CS_rad/CO", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 392, + label = "CS_rad/Cd", + group = +""" +1 *3 C u1 {2,S} {3,D} +2 Cd u0 {1,S} {4,D} +3 S u0 {1,D} +4 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 393, + label = "CS_rad/CS", + group = +""" +1 *3 C u1 {2,D} {3,S} +2 S u0 {1,D} +3 CS u0 {1,S} {4,D} +4 S u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 394, + label = "Cs_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 395, + label = "C_methyl", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 396, + label = "C_pri_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 397, + label = "C_rad/H2/Cs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 398, + label = "C_rad/H2/Cs\H3", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 399, + label = "C_rad/H2/Cs\Cs2\O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} +4 [O,S] u0 {1,S} +5 C u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 400, + label = "C_rad/H2/Cs\H\Cs\Cs|O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 [O,S] u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 401, + label = "C_rad/H2/Cs\H\Cs|Cs\O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 [O,S] u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 402, + label = "C_rad/H2/Cs\H2\Cs|Cs|O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {8,S} {9,S} +3 C u0 {1,S} {6,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {3,S} +7 [O,S] u0 {3,S} +8 H u0 {2,S} +9 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 403, + label = "C_rad/H2/Cs\H2\Cs|Cs#O", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u1 {1,S} {7,S} {8,S} +3 C u0 {1,S} {4,S} +4 C u0 {3,S} {9,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 [O,S] u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 404, + label = "C_rad/H2/Ct", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 405, + label = "C_rad/H2/Cb", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 406, + label = "C_rad/H2/CO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 407, + label = "C_rad/H2/CS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 408, + label = "C_rad/H2/O", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 409, + label = "C_rad/H2/S", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 410, + label = "C_rad/H2/Cd", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 411, + label = "C_rad/H2/Cd\H_Cd\H2", + group = +""" +1 *3 C u1 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,D} {6,S} +3 C u0 {2,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 412, + label = "C_rad/H2/Cd\Cs_Cd\H2", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {4,S} +11 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 413, + label = "C_rad/H2/N", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 414, + label = "C_sec_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 415, + label = "C_rad/H/NonDeC", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 416, + label = "C_rad/H/NonDeC_5ring_fused6_1", + group = +""" +1 Cs u0 {3,S} {4,S} {6,S} +2 Cs u0 {4,S} {5,S} {7,S} +3 *3 C u1 {1,S} {5,S} {8,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {1,S} {7,S} +7 Cs u0 {2,S} {6,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 417, + label = "C_rad/H/NonDeC_5ring_fused6_2", + group = +""" +1 *3 C u1 {2,S} {3,S} {8,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 418, + label = "C_rad/H/Cs\H3/Cs\H3", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 {1,S} {2,S} {10,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 419, + label = "C_rad/H/NonDeC_5ring_alpha6ring", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {6,S} {10,S} +4 Cs u0 {2,S} {6,S} +5 C u0 {1,S} {8,S} +6 Cs u0 {3,S} {4,S} +7 C u0 {2,S} {9,S} +8 C u0 {5,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 420, + label = "C_rad/H/NonDeC_5ring_beta6ring", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} +3 *3 C u1 {4,S} {5,S} {10,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 C u0 {1,S} {8,S} +7 C u0 {2,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 421, + label = "C_rad/H/Cs\H2\CO/Cs", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 [CO,CS] u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 422, + label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", + group = +""" +1 Cs u0 {3,S} {4,S} {6,S} {7,S} +2 Cs u0 {4,S} {5,S} {11,S} {12,S} +3 C u0 {1,S} {8,S} {9,S} {10,S} +4 *3 C u1 {1,S} {2,S} {13,S} +5 [O,S] u0 {2,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {2,S} +12 H u0 {2,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 423, + label = "C_rad/H/Cs\H\Cs\O/Cs", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O2s,S2s] u0 {1,S} {14,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 424, + label = "C_rad/H/Cs\H2\Cs|O/Cs", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {5,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O,S] u0 {2,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 425, + label = "C_rad/H/NonDeO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 426, + label = "C_rad/H/CsO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 427, + label = "C_rad/H/Cs\H2\Cs/O", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} +7 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 428, + label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 429, + label = "C_rad/H/Cs\H\Cs2/O", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 430, + label = "C_rad/H/O2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 431, + label = "C_rad/H/NonDeS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 432, + label = "C_rad/H/CsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 433, + label = "C_rad/H/S2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 434, + label = "C_rad/H/NonDeCN", + group = +""" +1 *3 Cs u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 435, + label = "C_rad/H/NonDeON", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 436, + label = "C_rad/H/NonDeNN", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 437, + label = "C_rad/H/OneDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 438, + label = "C_rad/H/OneDeC", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 439, + label = "C_rad/H/CtCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 440, + label = "C_rad/H/CbCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 441, + label = "C_rad/H/CO/Cs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 442, + label = "C_rad/H/CO\H/Cs\H3", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 O u0 {3,D} +9 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 443, + label = "C_rad/H/CdCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 444, + label = "C_rad/H/CSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 445, + label = "C_rad/H/OneDeO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 446, + label = "C_rad/H/OneDeS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 447, + label = "C_rad/H/CtS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 448, + label = "C_rad/H/CbS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 449, + label = "C_rad/H/CdS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 S u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 450, + label = "C_rad/H/CSS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} {5,D} +3 H u0 {1,S} +4 S u0 {1,S} +5 S u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 451, + label = "C_rad/H/OneDeN", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 452, + label = "C_rad/H/TwoDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 453, + label = "C_rad/H/CtCt", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 454, + label = "C_rad/H/CtCb", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 455, + label = "C_rad/H/CtCO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 456, + label = "C_rad/H/CbCb", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 457, + label = "C_rad/H/CbCO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 458, + label = "C_rad/H/COCO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CO u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 459, + label = "C_rad/H/CdCt", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 460, + label = "C_rad/H/CtCS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +4 CS u0 {1,S} {5,D} +5 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 461, + label = "C_rad/H/CdCb", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 462, + label = "C_rad/H/CbCS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 CS u0 {1,S} {5,D} +5 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 463, + label = "C_rad/H/CdCO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 464, + label = "C_rad/H/COCS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CO u0 {1,S} +4 CS u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 465, + label = "C_rad/H/CdCd", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 466, + label = "C_rad/H/CdCS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 CS u0 {1,S} {6,D} +5 C u0 {3,D} +6 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 467, + label = "C_rad/H/CSCS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 CS u0 {1,S} {5,D} +4 CS u0 {1,S} {6,D} +5 S u0 {3,D} +6 S u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 468, + label = "C_ter_rad", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 469, + label = "C_rad/NonDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 470, + label = "C_rad/Cs3", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 471, + label = "C_rad/Cs2/Cs\O", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [O,S] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 472, + label = "C_rad/Cs3_5ring_fused6", + group = +""" +1 *3 C u1 {3,S} {4,S} {5,S} +2 Cs u0 {3,S} {6,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {2,S} {4,S} +7 Cs u0 {2,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 473, + label = "C_rad/Cs3_5ring_adj5", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cs u0 {2,S} {8,S} +7 Cs u0 {3,S} {5,S} +8 Cs u0 {4,S} {6,S} +""", + kinetics = None, +) + +entry( + index = 474, + label = "C_rad/NDMustO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 475, + label = "C_rad/Cs2O", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 476, + label = "C_rad/OOH/Cs/Cs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 477, + label = "C_rad/O/Cs/Cs\Cs", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {8,S} {9,S} {10,S} +3 Cs u0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 {1,S} {3,S} {5,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {3,S} +14 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 478, + label = "C_rad/CsO2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 479, + label = "C_rad/O3", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 480, + label = "C_rad/NDMustS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 [Cs,S] u0 {1,S} +4 [Cs,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 481, + label = "C_rad/Cs2S", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, ) -recipe( - actions=[ - ["BREAK_BOND", "*1", 1, "*2"], - ["FORM_BOND", "*2", 1, "*3"], - ["GAIN_RADICAL", "*1", "1"], - ["LOSE_RADICAL", "*3", "1"], - ] +entry( + index = 482, + label = "C_rad/CsS2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, ) entry( - index=0, - label="X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", - group="OR{Xtrirad_H, Xbirad_H, Xrad_H, X_H}", - kinetics=None, + index = 483, + label = "C_rad/S3", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 S u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, ) entry( - index=1, - label="Y_rad_birad_trirad_quadrad", - group="OR{Y_rad, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", - kinetics=None, + index = 484, + label = "C_rad/OneDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, ) entry( - index=2, - label="Xtrirad_H", - group="OR{C_quartet_H, C_doublet_H}", - kinetics=None, + index = 485, + label = "C_rad/Cs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, ) entry( - index=3, - label="C_quartet_H", - group=""" -1 *1 C u3 p0 {2,S} -2 *2 H u0 p0 {1,S} + index = 486, + label = "C_rad/CtCs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=4, - label="C_doublet_H", - group=""" -1 *1 C u1 p1 {2,S} -2 *2 H u0 p0 {1,S} + index = 487, + label = "C_rad/CbCs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=5, - label="Xbirad_H", - group="OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", - kinetics=None, + index = 488, + label = "C_rad/COCs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, ) entry( - index=6, - label="CH2_triplet_H", - group=""" -1 *1 Cs u2 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} + index = 489, + label = "C_rad/CdCs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, - kinetics=None, + kinetics = None, ) entry( - index=7, - label="CH2_singlet_H", - group=""" -1 *1 C u0 p1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} + index = 490, + label = "C_rad/CSCs2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=8, - label="NH_triplet_H", - group=""" -1 *1 N u2 p1 {2,S} -2 *2 H u0 {1,S} + index = 491, + label = "C_rad/CsO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=9, - label="NH_singlet_H", - group=""" -1 *1 N u0 p2 {2,S} -2 *2 H u0 {1,S} + index = 492, + label = "C_rad/CsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=10, - label="Xrad_H", - group=""" -1 *1 R!H u1 {2,S} -2 *2 H u0 {1,S} + index = 493, + label = "C_rad/CtCsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=11, - label="X_H", - group=""" -1 *1 R u0 {2,S} -2 *2 H u0 {1,S} + index = 494, + label = "C_rad/CbCsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=12, - label="Y_1centerquadrad", - group="OR{C_quintet, C_triplet}", - kinetics=None, + index = 495, + label = "C_rad/CdCsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 S u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, ) entry( - index=13, - label="C_quintet", - group=""" -1 *3 C u4 p0 + index = 496, + label = "C_rad/CSCsS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=14, - label="C_triplet", - group=""" -1 *3 C u2 p1 + index = 497, + label = "C_rad/O2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=15, - label="Y_1centertrirad", - group="OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", - kinetics=None, + index = 498, + label = "C_rad/OS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, ) entry( - index=16, - label="N_atom_quartet", - group=""" -1 *3 N u3 p1 + index = 499, + label = "C_rad/S2", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=17, - label="N_atom_doublet", - group=""" -1 *3 N u1 p2 + index = 500, + label = "C_rad/TwoDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=18, - label="CH_quartet", - group=""" -1 *3 C u3 p0 {2,S} -2 H u0 p0 {1,S} + index = 501, + label = "C_rad/Cs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=19, - label="CH_doublet", - group=""" -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} + index = 502, + label = "C_rad/CtCtCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=20, - label="Y_1centerbirad", - group=""" -1 *3 [Cs,Cd,CO,CS,O,S,N] u2 + index = 503, + label = "C_rad/CtCbCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=21, - label="Y_rad", - group=""" -1 *3 R u1 + index = 504, + label = "C_rad/CtCOCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=28, - label="Cd_H", - group=""" -1 *1 C u0 {2,D} {3,S} {4,S} -2 [C,N] u0 {1,D} -3 *2 H u0 {1,S} -4 R u0 {1,S} + index = 505, + label = "C_rad/CbCbCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=40, - label="Cb_H", - group=""" -1 *1 Cb u0 {2,B} {3,B} {4,S} -2 [Cb,Cbf] u0 {1,B} -3 [Cb,Cbf] u0 {1,B} -4 *2 H u0 {1,S} + index = 506, + label = "C_rad/CbCOCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=60, - label="Cs_H", - group=""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -5 R u0 {1,S} + index = 507, + label = "C_rad/COCOCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=62, - label="C/H4", - group=""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} + index = 508, + label = "C_rad/CdCtCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, - kinetics=None, + kinetics = None, ) entry( - index=63, - label="C/H3/Cs", - group=""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} + index = 509, + label = "C_rad/CtCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, - kinetics=None, + kinetics = None, ) entry( - index=78, - label="C/H3/Cd", - group=""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} -6 C u0 {5,D} + index = 510, + label = "C_rad/CdCbCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, - kinetics=None, + kinetics = None, ) entry( - index=65, - label="C/H3/Cdot", - group=""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u1 {1,S} + index = 511, + label = "C_rad/CbCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 512, + label = "C_rad/CdCOCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 513, + label = "C_rad/COCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 514, + label = "C_rad/CdCdCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 515, + label = "C_rad/CdCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 516, + label = "C_rad/CSCSCs", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 517, + label = "C_rad/TDMustO", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 518, + label = "C_rad/TDMustS", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 519, + label = "C_rad/ThreeDe", + group = +""" +1 *3 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 520, + label = "N3_rad", + group = +""" +1 *3 [N3s,N3d] u1 +""", + kinetics = None, +) + +entry( + index = 521, + label = "N3s_rad", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 R u[0,1] {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 522, + label = "NH2_rad", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 523, + label = "N3s_rad_pri", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 524, + label = "N3s_rad_sec", + group = +""" +1 *3 N3s u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 525, + label = "N3d_rad", + group = +""" +1 *3 N3d u1 {2,D} +2 R!H u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 526, + label = "N3d_rad/OneDe", + group = +""" +1 *3 N3d u1 {2,D} +2 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 527, + label = "N3d_rad/OneDeC", + group = +""" +1 *3 N3d u1 {2,D} +2 Cdd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 528, + label = "N3d_rad/OneDeCdd_O", + group = +""" +1 Cdd u0 {2,D} {3,D} +2 *3 N3d u1 {1,D} +3 O2d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 529, + label = "N5_rad", + group = +""" +1 *3 [N5sc,N5dc,N5tc] u1 +""", + kinetics = None, +) + +entry( + index = 530, + label = "N5dc_rad", + group = +""" +1 *3 N5dc u1 """, - kinetics=None, + kinetics = None, +) + +entry( + index = 531, + label = "Cl_rad", + group = +""" +1 *3 Cl1s u1 +""", + kinetics = None, +) + +entry( + index = 532, + label = "I_rad", + group = +""" +1 *3 I1s u1 +""", + kinetics = None, +) + +entry( + index = 533, + label = "HI", + group = +""" +1 *1 I1s u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 534, + label = "Li_rad", + group = +""" +1 *3 Li u1 +""", + kinetics = None, ) tree( - """ +""" L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H L2: Xtrirad_H L3: C_quartet_H @@ -322,14 +7204,274 @@ L3: NH_triplet_H L3: NH_singlet_H L2: Xrad_H + L3: C_rad_H + L4: CH3_rad_H + L4: Cs/H2/OneDeN + L3: OH_rad_H + L3: Srad_H + L3: N3s_rad_H + L4: NH2_rad_H + L4: N3s_rad_H_pri + L5: N3s_rad_H/H/NonDeN + L3: N5sc_radH L2: X_H + L3: H2 + L3: Ct_H + L4: Ct/H/NonDeC + L4: Ct/H/NonDeN + L3: O_H + L4: O_pri + L4: O_sec + L5: O/H/NonDeC + L5: O/H/NonDeO + L6: H2O2 + L6: ROOH_pri + L6: ROOH_sec + L6: ROOH_ter + L5: O/H/NonDeN + L5: O/H/OneDe + L6: O/H/OneDeC + L6: O/H/OneDeN + L3: OSrad_O_H + L4: Orad_O_H + L4: Srad_O_H + L3: S_H + L4: S_pri + L4: S/H/single + L5: S/H/NonDeC + L5: S/H/NonDeS + L5: S/H/NonDeN + L5: S/H/NonDeO + L5: S/H/OneDe + L6: S/H/Ct + L6: S/H/Cb + L6: S/H/CO + L6: S/H/Cd + L6: S/H/CS + L4: S/H/Rad + L5: S/H/CRad + L5: S/H/SRad + L5: S/H/NRad + L5: S/H/ORad + L5: S/H/MulBondRad + L6: S/H/CORad + L6: S/H/CdRad + L6: S/H/CSRad + L4: S/H/double + L5: S/H/double_val4 + L6: S/H/double_val4C + L6: S/H/double_val4N + L6: S/H/double_val4S + L6: S/H/double_val4O + L5: S/H/double_val6 + L6: S/H/double_val6C + L6: S/H/double_val6N + L6: S/H/double_val6S + L6: S/H/double_val6O + L5: S/H/twoDoubles + L6: S/H/twoDoublesOO + L4: S/H/triple + L5: S/H/triple_val4 + L6: S/H/triple_val4C + L6: S/H/triple_val4N + L6: S/H/triple_val4S + L5: S/H/triple_val6 + L6: S/H/triple_val6C + L6: S/H/triple_val6N + L6: S/H/triple_val6S L3: Cd_H + L4: Cd_pri + L5: Cd/H2/NonDeC + L5: Cd/H2/NonDeN + L4: Cd_sec + L5: Cd/H/NonDeC + L5: Cd/H/NonDeO + L5: Cd/H/NonDeS + L5: Cd/H/NonDeN + L5: Cd/H/OneDe + L6: Cd/H/Ct + L6: Cd/H/Cb + L6: Cd/H/CO + L6: Cd/H/Cd + L6: Cd/H/CS + L6: Cd/H/DeN + L4: Cd_allenic + L5: Cd_Cdd/H2 L3: Cb_H + L3: CO_H + L4: CO_pri + L4: CO_sec + L5: CO/H/NonDe + L6: CO/H/Cs + L7: CO/H/Cs\Cs|Cs + L5: CO/H/OneDe + L3: CS_H + L4: CS_pri + L4: CS_sec + L5: CS/H/NonDeC + L5: CS/H/NonDeO + L5: CS/H/NonDeS + L5: CS/H/OneDe + L6: CS/H/Ct + L6: CS/H/Cb + L6: CS/H/CO + L6: CS/H/Cd + L6: CS/H/CS L3: Cs_H - L4: C/H3/Cs - L4: C/H3/Cdot - L4: C/H3/Cd - L4: C/H4 + L4: C_methane + L4: C_pri + L5: C/H3/Cs + L6: C/H3/Cs\H3 + L6: C/H3/Cs\OneNonDe + L7: C/H3/Cs\H2\Cs + L8: C/H3/Cs\H2\Cs|O + L7: C/H3/Cs\H2\O + L6: C/H3/Cs\TwoNonDe + L7: C/H3/Cs\H\Cs\O + L7: C/H3/Cs\H\Cs\Cs|O + L6: C/H3/Cs\TwoDe + L7: 1_methyl_CPD + L5: C/H3/O + L5: C/H3/S + L5: C/H3/OneDe + L6: C/H3/Ct + L6: C/H3/Cb + L6: C/H3/CO + L6: C/H3/CS + L6: C/H3/Cd + L7: 2_methyl_CPD + L7: 3_methyl_CPD + L7: C/H3/Cd\H_Cd\H2 + L7: C/H3/Cd\H_Cd\H\Cs + L7: C/H3/Cd\Cs_Cd\H2 + L5: Cs/H3/NonDeN + L5: Cs/H3/OneDeN + L4: C_sec + L5: C/H2/NonDeC + L6: C/H2/Cs/Cs\O + L6: C/H2/Cs/Cs\Cs|O + L6: C/H2/NonDeC_5ring + L7: C/H2/NonDeC_5ring_fused6_1 + L7: C/H2/NonDeC_5ring_fused6_2 + L7: C/H2/NonDeC_5ring_alpha6ring + L7: C/H2/NonDeC_5ring_beta6ring + L6: C/H2/Cs\H3/Cs\H3 + L5: C/H2/NonDeO + L6: C/H2/CsO + L7: C/H2/Cs\Cs2/O + L6: C/H2/O2 + L5: C/H2/NonDeS + L6: C/H2/CsS + L5: C/H2/NonDeN + L5: C/H2/OneDe + L6: C/H2/OneDeC + L7: C/H2/CtCs + L7: C/H2/CbCs + L7: C/H2/COCs + L8: C/H2/CO\H/Cs\H3 + L7: C/H2/CdCs + L8: C/H2/Cd\H_Cd\H2/Cs\H3 + L7: C/H2/CSCs + L6: C/H2/OneDeO + L6: C/H2/OneDeS + L7: C/H2/CbS + L7: C/H2/CtS + L7: C/H2/CdS + L7: C/H2/CSS + L5: C/H2/TwoDe + L6: C/H2/CtCt + L6: C/H2/CtCb + L6: C/H2/CtCO + L6: C/H2/CbCb + L6: C/H2/CbCO + L6: C/H2/COCO + L6: C/H2/CdCt + L6: C/H2/CtCS + L6: C/H2/CdCb + L6: C/H2/CbCS + L6: C/H2/CdCO + L6: C/H2/COCS + L6: C/H2/CdCd + L6: C/H2/CdCS + L6: C/H2/CSCS + L4: C_ter + L5: C/H/NonDe + L6: C/H/Cs3 + L7: C/H/Cs2/Cs\O + L7: C/H/Cs2/Cs\Cs|O + L7: C/H/Cs3_5ring + L8: C/H/Cs3_5ring_fused6 + L8: C/H/Cs3_5ring_adj5 + L6: C/H/Cs2N + L6: C/H/NDMustO + L7: C/H/Cs2O + L7: C/H/CsO2 + L7: C/H/O3 + L6: C/H/NDMustS + L7: C/H/Cs2S + L7: C/H/CsS2 + L7: C/H/S3 + L6: C/H/NDMustOS + L7: C/H/CsOS + L5: C/H/OneDe + L6: C/H/Cs2 + L7: C/H/Cs2Ct + L7: C/H/Cs2Cb + L7: C/H/Cs2CO + L7: C/H/Cs2Cd + L7: C/H/Cs2CS + L6: C/H/CsO + L6: C/H/CsS + L7: C/H/CbCsS + L7: C/H/CtCsS + L7: C/H/CdCsS + L7: C/H/CSCsS + L6: C/H/OO + L6: C/H/OS + L6: C/H/SS + L5: C/H/TwoDe + L6: C/H/Cs + L7: C/H/CtCt + L7: C/H/CtCb + L7: C/H/CtCO + L7: C/H/CbCb + L7: C/H/CbCO + L7: C/H/COCO + L7: C/H/CdCt + L7: C/H/CtCS + L7: C/H/CdCb + L7: C/H/CbCS + L7: C/H/CdCO + L7: C/H/COCS + L7: C/H/CdCd + L7: C/H/CdCS + L7: C/H/CSCS + L6: C/H/TDMustO + L6: C/H/TDMustS + L5: C/H/ThreeDe + L3: N3_H + L4: N3s_H + L5: NH3 + L5: N3s_pri_H + L6: N3s/H2/NonDe + L7: N3s/H2/NonDeC + L7: N3s/H2/NonDeO + L7: N3s/H2/NonDeN + L6: N3s/H2/OneDe + L7: N3s/H2/OneDeN + L5: N3s_sec_H + L4: N3d_H + L5: N3d/H/NonDe + L6: N3d/H/NonDeC + L6: N3d/H/NonDeO + L6: N3d/H/NonDeN + L5: N3d/H/OneDe + L6: N3d/H/CddO + L3: N5_H + L4: N5dc_H + L5: N5dc/H/NonDeOO + L3: HCl + L3: HI L1: Y_rad_birad_trirad_quadrad L2: Y_1centerquadrad L3: C_quintet @@ -340,83 +7482,422 @@ L3: CH_quartet L3: CH_doublet L2: Y_1centerbirad + L3: O_atom_triplet + L3: S_atom_triplet + L3: CH2_triplet + L3: NH_triplet L2: Y_rad + L3: H_rad + L3: Y_2centeradjbirad + L4: O2b + L4: S2b + L4: C2b + L3: Ct_rad + L4: Ct_rad/Ct + L4: Ct_rad/N + L3: O_rad + L4: O_pri_rad + L4: O_sec_rad + L5: O_rad/NonDeC + L6: O_rad/Cs\H2\Cs|H|Cs2 + L5: O_rad/NonDeO + L6: OOC + L5: O_rad/NonDeN + L5: O_rad/OneDe + L6: O_rad/OneDeC + L7: O_rad/Cd + L8: O_rad/Cd\H_Cd\H2 + L8: O_rad/Cd\H_Cd\H\Cs + L8: O_rad/Cd\H_Cd\Cs2 + L8: O_rad/Cd\Cs_Cd\H2 + L8: O_rad/Cd\Cs_Cd\H\Cs + L8: O_rad/Cd\Cs_Cd\Cs2 + L6: O_rad/OneDeN + L7: InChI=1S/NO3/c2-1(3)4 + L3: S_rad + L4: S_pri_rad + L4: S_rad/single + L5: S_rad/NonDeC + L5: S_rad/NonDeS + L5: S_rad/NonDeN + L5: S_rad/NonDeO + L5: S_rad/OneDe + L6: S_rad/Ct + L6: S_rad/Cb + L6: S_rad/CO + L6: S_rad/Cd + L6: S_rad/CS + L4: S_rad/double + L5: S_rad/double_val4 + L6: S_rad/double_val4C + L6: S_rad/double_val4N + L6: S_rad/double_val4S + L6: S_rad/double_val4O + L5: S_rad/double_val6 + L6: S_rad/double_val6C + L6: S_rad/double_val6N + L6: S_rad/double_val6S + L6: S_rad/double_val6O + L5: S_rad/twoDoubles + L6: S_rad/twoDoublesOO + L4: S_rad/triple + L5: S_rad/triple_val4 + L6: S_rad/triple_val4C + L6: S_rad/triple_val4N + L6: S_rad/triple_val4S + L5: S_rad/triple_val6 + L6: S_rad/triple_val6C + L6: S_rad/triple_val6N + L6: S_rad/triple_val6S + L3: Cd_rad + L4: Cd_pri_rad + L5: Cd_Cd\H2_pri_rad + L5: Cd_Cd\H\Cs_pri_rad + L6: Cd_Cd\H\Cs|H2|Cs_pri_rad + L5: Cd_Cd\Cs2_pri_rad + L4: Cd_sec_rad + L5: Cd_rad/NonDeC + L6: Cd_Cd\H2_rad/Cs + L6: Cd_Cd\H\Cs_rad/Cs + L5: Cd_rad/NonDeO + L5: Cd_rad/NonDeS + L5: Cd_rad/NonDeN + L5: Cd_rad/OneDe + L6: Cd_rad/Ct + L6: Cd_rad/Cb + L6: Cd_rad/CO + L6: Cd_rad/Cd + L6: Cd_rad/CS + L4: Cd_allenic_rad + L5: Cd_Cdd_rad/H + L3: Cb_rad + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L6: CO_rad/Cs + L5: CO_rad/OneDe + L3: CS_rad + L4: CS_pri_rad + L4: CS_sec_rad + L5: CS_rad/NonDe + L6: CS_rad/Cs + L6: CS_rad/O + L6: CS_rad/S + L5: CS_rad/OneDe + L6: CS_rad/Ct + L6: CS_rad/Cb + L6: CS_rad/CO + L6: CS_rad/Cd + L6: CS_rad/CS + L3: Cs_rad + L4: C_methyl + L4: C_pri_rad + L5: C_rad/H2/Cs + L6: C_rad/H2/Cs\H3 + L6: C_rad/H2/Cs\Cs2\O + L6: C_rad/H2/Cs\H\Cs\Cs|O + L6: C_rad/H2/Cs\H\Cs|Cs\O + L6: C_rad/H2/Cs\H2\Cs|Cs|O + L6: C_rad/H2/Cs\H2\Cs|Cs#O + L5: C_rad/H2/Ct + L5: C_rad/H2/Cb + L5: C_rad/H2/CO + L5: C_rad/H2/CS + L5: C_rad/H2/O + L5: C_rad/H2/S + L5: C_rad/H2/Cd + L6: C_rad/H2/Cd\H_Cd\H2 + L6: C_rad/H2/Cd\Cs_Cd\H2 + L5: C_rad/H2/N + L4: C_sec_rad + L5: C_rad/H/NonDeC + L6: C_rad/H/NonDeC_5ring_fused6_1 + L6: C_rad/H/NonDeC_5ring_fused6_2 + L6: C_rad/H/Cs\H3/Cs\H3 + L6: C_rad/H/NonDeC_5ring_alpha6ring + L6: C_rad/H/NonDeC_5ring_beta6ring + L6: C_rad/H/Cs\H2\CO/Cs + L6: C_rad/H/Cs\H2\Cs/Cs\H2\O + L6: C_rad/H/Cs\H\Cs\O/Cs + L6: C_rad/H/Cs\H2\Cs|O/Cs + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L7: C_rad/H/Cs\H2\Cs/O + L8: C_rad/H/Cs\H2\Cs|H2|Cs/O + L7: C_rad/H/Cs\H\Cs2/O + L6: C_rad/H/O2 + L5: C_rad/H/NonDeS + L6: C_rad/H/CsS + L6: C_rad/H/S2 + L5: C_rad/H/NonDeCN + L5: C_rad/H/NonDeON + L5: C_rad/H/NonDeNN + L5: C_rad/H/OneDe + L6: C_rad/H/OneDeC + L7: C_rad/H/CtCs + L7: C_rad/H/CbCs + L7: C_rad/H/CO/Cs + L8: C_rad/H/CO\H/Cs\H3 + L7: C_rad/H/CdCs + L7: C_rad/H/CSCs + L6: C_rad/H/OneDeO + L6: C_rad/H/OneDeS + L7: C_rad/H/CtS + L7: C_rad/H/CbS + L7: C_rad/H/CdS + L7: C_rad/H/CSS + L6: C_rad/H/OneDeN + L5: C_rad/H/TwoDe + L6: C_rad/H/CtCt + L6: C_rad/H/CtCb + L6: C_rad/H/CtCO + L6: C_rad/H/CbCb + L6: C_rad/H/CbCO + L6: C_rad/H/COCO + L6: C_rad/H/CdCt + L6: C_rad/H/CtCS + L6: C_rad/H/CdCb + L6: C_rad/H/CbCS + L6: C_rad/H/CdCO + L6: C_rad/H/COCS + L6: C_rad/H/CdCd + L6: C_rad/H/CdCS + L6: C_rad/H/CSCS + L4: C_ter_rad + L5: C_rad/NonDe + L6: C_rad/Cs3 + L7: C_rad/Cs2/Cs\O + L7: C_rad/Cs3_5ring_fused6 + L7: C_rad/Cs3_5ring_adj5 + L6: C_rad/NDMustO + L7: C_rad/Cs2O + L8: C_rad/OOH/Cs/Cs + L8: C_rad/O/Cs/Cs\Cs + L7: C_rad/CsO2 + L7: C_rad/O3 + L6: C_rad/NDMustS + L7: C_rad/Cs2S + L7: C_rad/CsS2 + L7: C_rad/S3 + L5: C_rad/OneDe + L6: C_rad/Cs2 + L7: C_rad/CtCs2 + L7: C_rad/CbCs2 + L7: C_rad/COCs2 + L7: C_rad/CdCs2 + L7: C_rad/CSCs2 + L6: C_rad/CsO + L6: C_rad/CsS + L7: C_rad/CtCsS + L7: C_rad/CbCsS + L7: C_rad/CdCsS + L7: C_rad/CSCsS + L6: C_rad/O2 + L6: C_rad/OS + L6: C_rad/S2 + L5: C_rad/TwoDe + L6: C_rad/Cs + L7: C_rad/CtCtCs + L7: C_rad/CtCbCs + L7: C_rad/CtCOCs + L7: C_rad/CbCbCs + L7: C_rad/CbCOCs + L7: C_rad/COCOCs + L7: C_rad/CdCtCs + L7: C_rad/CtCSCs + L7: C_rad/CdCbCs + L7: C_rad/CbCSCs + L7: C_rad/CdCOCs + L7: C_rad/COCSCs + L7: C_rad/CdCdCs + L7: C_rad/CdCSCs + L7: C_rad/CSCSCs + L6: C_rad/TDMustO + L6: C_rad/TDMustS + L5: C_rad/ThreeDe + L3: N3_rad + L4: N3s_rad + L5: NH2_rad + L5: N3s_rad_pri + L5: N3s_rad_sec + L4: N3d_rad + L5: N3d_rad/OneDe + L6: N3d_rad/OneDeC + L7: N3d_rad/OneDeCdd_O + L3: N5_rad + L4: N5dc_rad + L3: Cl_rad + L3: I_rad + L3: Li_rad """ ) forbidden( - label="disprop1", - group=""" -1 *1 R u0 {2,S} {3,S} -2 C u1 {1,S} -3 *2 H u0 {1,S} + label = "disprop1_OS_rad", + group = +""" +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S. """, - shortDesc="""""", - longDesc=""" +) +forbidden( + label = "disprop1_base_case", + group = +""" +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S """, ) forbidden( - label="disprop2", - group=""" -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u1 {4,S} + label = "disprop1_hyperS_H", + group = +""" +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site +""", +) +forbidden( + label = "disprop1_hyperS_rad", + group = +""" +1 *1 [O,S] u0 {2,S} {3,S} +2 S u1 p[0,1] {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, ) forbidden( - label="disprop3", - group=""" -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,T} -3 *2 H u0 {1,S} -4 R u0 {2,T} {5,S} -5 R u1 {4,S} + label = "disprop2", + group = +""" +1 R u0 {2,S} {3,D} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,D} {5,S} +4 *2 H u0 {2,S} +5 R u1 {3,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = u"""""", + longDesc = +u""" """, ) forbidden( - label="disprop4", - group=""" -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u0 {4,S} {6,D} -6 R u0 {5,D} {7,S} -7 R u1 {6,S} + label = "disprop3", + group = +""" +1 R u0 {2,S} {3,T} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,T} {5,S} +4 *2 H u0 {2,S} +5 R u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "disprop4", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 H u0 {4,S} +7 R u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "disprop5", + group = +""" +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 H u0 {4,S} +7 R u1 {5,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = u"""""", + longDesc = +u""" """, ) forbidden( - label="disprop5", - group=""" -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} + label = "disprop6_mul_bonds", + group = +""" +1 *1 R u0 {2,[D,T]} {3,S} +2 R u1 {1,[D,T]} 3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u0 {4,S} {6,D} -6 R u0 {5,D} {7,S} -7 R u1 {6,S} """, - shortDesc="""""", - longDesc=""" + shortDesc = u"""""", + longDesc = +u""" +Forbidding cases such as: +R + [HC]=CH2 <=> RH + [CH]=[CH] +R + [C]#CH <=> RH + [C]#[C] +R + [N]=NH <=> RH + [N]=[N] +""", +) +forbidden( + label = "disprop7_birad", + group = +""" +1 *1 R u1 {2,S} {3,S} +2 [C,N] u1 {1,S} +3 *2 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbidding cases such as: +R + [NH][NH] <=> RH + [N][NH] """, ) diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py index 5032bd32545..8d5980af0d3 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/rules.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/rules" -shortDesc = "" -longDesc = """ +shortDesc = u"" +longDesc = u""" General comments go at the top of the file, or in a section(s) titled 'General' @@ -22,19 +22,20 @@ .. [Tsang1991] W. Tsang; "Chemical kinetic database for combustion chemistry. Part V. Propene" J. Phys. Chem. Ref. Data 20 (1991) 221-273 """ entry( - index=0, - label="X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Y_rad_birad_trirad_quadrad", - kinetics=ArrheniusEP( - A=(100000, "cm^3/(mol*s)"), - n=0, - alpha=0, - E0=(10, "kcal/mol"), - Tmin=(300, "K"), - Tmax=(1500, "K"), + index = 0, + label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Y_rad_birad_trirad_quadrad", + kinetics = ArrheniusEP( + A = (100000, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - rank=0, - shortDesc="""Default""", - longDesc=""" + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" If a biradical CH2JJ can abstract from RCH4 to make RCH3J and CH3J then a Y_rad CH3J should be able to abstract from RCH3J which means X_H needs to include Xrad_H. I.e. you can abstract from a radical. To make this possible @@ -45,3 +46,19 @@ Do better kinetics for this exist? Do we in fact use the reverse kinetics anyway? """, ) + +entry( + index = 1, + label = "X_H;Y_rad_birad_trirad_quadrad", + kinetics = ArrheniusEP( + A = (100000, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", +) + diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/dictionary.txt b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/dictionary.txt index e69de29bb2d..d2641a2a103 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/dictionary.txt @@ -0,0 +1,5916 @@ +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C4H9O +multiplicity 2 +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {5,S} +14 H u0 p0 c0 {1,S} + +HO2 +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} + +C4H10O +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H10O-2 +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,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 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {1,S} + +C4H10O-3 +1 O u0 p2 c0 {4,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-4 +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H10O-4 +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-5 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,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} +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 {5,S} +14 H u0 p0 c0 {1,S} + +C4H10O-5 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {5,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 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-6 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H10O-6 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-7 +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +C4H10O-7 +1 O u0 p2 c0 {2,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 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} +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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-8 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,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 {4,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 {1,S} + +C4H10O-8 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-9 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {1,S} + +C4H10O-9 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {5,S} +15 H u0 p0 c0 {1,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +HCO_r3 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C4H8 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H8 +1 *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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 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} +11 H u0 p0 c0 {3,S} + +C4H9O-10 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} + +C3H7 +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 *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} + +C4H10O-10 +1 O u0 p2 c0 {3,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 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} +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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H10O-11 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-11 +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9O-12 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,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} +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 {5,S} +14 H u0 p0 c0 {1,S} + +C4H10O-12 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9O-13 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H10O-13 +1 *1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,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} +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 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {1,S} + +C3H6 +1 *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 *2 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} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H6 +1 *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 *2 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} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 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} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 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} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +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} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 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 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6O +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5O +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H8O +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C4H7O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C3H5O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6O-2 +1 *1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,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} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *2 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +HO2_r3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,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} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {3,S} + +C4H8-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,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 {2,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H8-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H8-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H8O-2 +1 *1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} + +CH3O2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 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} + +CH4O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,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} +7 *2 H u0 p0 c0 {2,S} + +C4H8O-3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {4,S} +13 *2 H u0 p0 c0 {5,S} + +C4H7O-3 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {4,S} + +C3H6O-3 +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C4H8O-4 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H7O-4 +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C4H8O-5 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H7O-5 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {4,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H8O-6 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H7O-6 +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H10O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H9O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,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} {6,S} +6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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 {6,S} + +C5H10O-2 +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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 {5,S} +16 H u0 p0 c0 {5,S} + +C5H9O-2 +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {1,D} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} + +C5H10O-3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {4,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} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H9O-3 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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 {6,S} + +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *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} + +SH +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3_p1 +multiplicity 2 +1 *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} + +H2S +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H5b +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 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} + +C3H8b +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 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} +11 H u0 p0 c0 {3,S} + +CH2CH2CH3 +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 *1 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} + +CH3CHCH3 +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 *1 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} + +C4H10b +1 *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 u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 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} +14 H u0 p0 c0 {4,S} + +CH3CHCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,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 {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 {4,S} + +CHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2CHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH2CHCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8-6 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH2CCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C3H4-1 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 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} + +CH2CCH +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 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} + +C4H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *2 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 {4,S} + +CHCCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,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 {4,S} + +O_rad +multiplicity 3 +1 *3 O u2 p2 c0 + +HNCN +multiplicity 2 +1 *1 N u0 p1 c0 {3,D} {4,S} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} + +OH_p23 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +NCN +multiplicity 3 +1 N u1 p1 c0 {3,D} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +N +multiplicity 4 +1 *3 N u3 p1 c0 + +NH_p23 +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +H_p +multiplicity 2 +1 *1 H u1 p0 c0 + +N2H4_r12 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 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} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *3 N u1 p1 c0 {1,D} + +N2H3_p1 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HNO_p +1 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} + +H2O_p +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3_r +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2_p1 +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH2_r3 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3_p23 +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +OH_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S_r +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH_p1 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2_p +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +S_rad +multiplicity 3 +1 *3 S u2 p2 c0 + +HSS_r12 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +S2_p1 +multiplicity 3 +1 *1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +HSS_r3 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HSSH_p23 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HSSH_r12 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HSS_p1 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HONO_r +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 H u0 p0 c0 {1,S} + +NO2_p +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} + +HNO_r +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} + +NO_p +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} + +HNO3_r +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {1,S} + +NO3_p +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} + +CH2O_p +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +NO2 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +CHO_p1 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +HONO_p +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 H u0 p0 c0 {1,S} + +HCN_r +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *2 H u0 p0 c0 {2,S} + +CN_p +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *1 C u1 p0 c0 {1,T} + +CH3SH_r1 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH3S_p +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH3SH_r2 +1 S u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2SH_p +multiplicity 2 +1 S u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C4H10 +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 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,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 *2 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} +14 H u0 p0 c0 {4,S} + +pC4H9 +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 *1 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} + +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 *2 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} +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} + +ipC4H9 +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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +iC4H10b +1 *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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 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} +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} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C5H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 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} +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} + +tC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,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 {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 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C3H6-3 +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 *1 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 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +vC3H5 +multiplicity 2 +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 *1 C u1 p0 c0 {2,D} {8,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} + +C4H8-7 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +pC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,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} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +aC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H10-1 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 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 {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 {5,S} + +C5H9-1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,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 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,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 *2 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 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H9-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,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 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10-4 +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C5H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,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 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H6-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 *2 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 {2,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,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} + +C5H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {13,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} + +C5H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,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 {2,S} +12 H u0 p0 c0 {5,S} + +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CH2CH2NH2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {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} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 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} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CH3CHNH2 +multiplicity 2 +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,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} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CH3CH2NH +multiplicity 2 +1 N u1 p1 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,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} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CH3_r3 +multiplicity 2 +1 *3 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} + +CH4 +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} + +CH3CHNH_1 +1 N u0 p1 c0 {3,D} {8,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH2CHNH +multiplicity 2 +1 N u0 p1 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +CH3CHNH_2 +1 *1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} + +CH3CHN +multiplicity 2 +1 N u1 p1 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +NH_r3 +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NH2_p23 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HNCO +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} + +NCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *1 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +Cl +multiplicity 2 +1 *3 Cl u1 p3 c0 + +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +CH3_p23 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H7-2 +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 *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} + +C4H9 +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 *3 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} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,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 {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 {4,S} + +C2H4O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +C2H3O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH3O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H6O +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 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} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H6O-2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {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} +8 H u0 p0 c0 {1,S} + +C5H10O2 +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} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,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 {5,S} +14 *2 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H9O2 +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} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,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 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H10O2-2 +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} {10,S} {11,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,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 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H9O2-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H10O2-3 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 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 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H9O2-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11 +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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *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} + +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 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 {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} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 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 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7-6 +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} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,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 {4,S} + +C4H8O2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {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} + +C4H7O2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H12O2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 *2 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 {7,S} +20 H u0 p0 c0 {7,S} + +C6H11O2 +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} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {2,D} {6,S} +8 *3 C u1 p0 c0 {4,S} {18,S} {19,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} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C6H12O2-2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,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 {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 {7,S} +20 H u0 p0 c0 {7,S} + +C6H11O2-2 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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 {6,S} +15 H u0 p0 c0 {6,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} + +C6H12O2-3 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *2 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 {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 {7,S} +20 H u0 p0 c0 {7,S} + +C6H11O2-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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} +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 {7,S} + +C6H12O2-4 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 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 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H11O2-4 +multiplicity 2 +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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} +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 {7,S} + +C2H6O-3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H5O-3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C6H12 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +7 *2 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 {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} + +C6H11 +multiplicity 2 +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} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,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 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,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 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,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} + +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 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 {4,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 *2 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 {4,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,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 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C4H9-3 +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 u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,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 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 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 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,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 {3,S} + +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 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 {3,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,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} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C8H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,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 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} + +C8H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,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 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} + +C9H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,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} +21 H u0 p0 c0 {6,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C3H5-4 +multiplicity 2 +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 *3 C u1 p0 c0 {2,D} {8,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} + +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5 +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 *3 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} + +C4H6-4 +1 *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 u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 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} +10 H u0 p0 c0 {4,S} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +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 {3,S} +9 H u0 p0 c0 {3,S} + +CH4p +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *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} + +C6H5_p1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *1 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 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} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,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 {6,S} +16 H u0 p0 c0 {9,S} + +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C9H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,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 {7,S} + +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2OH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O_p +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +CH3OH_p +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3OOH_rC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH2OOH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CH3OO_p +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} + +CH3OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,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} +7 H u0 p0 c0 {2,S} + +C2H3_p +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOH_p +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH2CH2OH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {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} +8 H u0 p0 c0 {1,S} + +CH3CH2OH_rO +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,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} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +CH3CH2O_p +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3CO_p +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3CHO_r1 +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2CHO_p +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} + +CH3CH2OO_r3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 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} + +CH3CH2OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,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} +10 H u0 p0 c0 {2,S} + +CH3C(O)OO_r3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH3C(O)OOH_p +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C4H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 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 {4,S} + +C4H3_p +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5-4_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,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 {4,S} + +C4H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *3 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,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 {4,S} + +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,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 {4,S} + +HO +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C7H7_p +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,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} + +C7H7-3_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C12H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u0 p0 c0 {2,B} {11,B} {15,S} +7 C u0 p0 c0 {4,B} {12,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {18,S} +9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} +10 C u0 p0 c0 {4,S} {9,D} {20,S} +11 C u0 p0 c0 {5,B} {6,B} {14,S} +12 C u0 p0 c0 {7,B} {8,B} {17,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {8,S} +19 *2 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C12H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 C u0 p0 c0 {6,B} {7,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 *3 C u1 p0 c0 {4,S} {11,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} + +C10H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *3 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,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 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C10H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 *2 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C10H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *3 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +HO2_p23 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +C2H3O-2 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3O_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *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 *2 H u0 p0 c0 {1,S} + +C3H8O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +C2H-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} + +C2H3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H6O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {10,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} +10 *2 H u0 p0 c0 {2,S} + +C3H8O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {13,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} +13 *2 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 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} + +C3H7O2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +C3H8O2-2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 *1 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 *2 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} +13 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H4S +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 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} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H3S +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H6S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5S +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6S-2 +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CH3S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H5S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CHS +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHS_p1 +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C2H6OS +1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C2H5OS +multiplicity 2 +1 S u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHOS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C7H12 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,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 {3,S} +19 H u0 p0 c0 {3,S} + +C7H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} +8 H u0 p0 c0 {1,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 {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 {7,S} + +C5H9-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,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 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,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} + +C5H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,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 {5,S} +13 H u0 p0 c0 {5,S} + +C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +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 {3,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} + +C6H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 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 {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} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,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 {2,S} +12 H u0 p0 c0 {5,S} + +C5H3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {7,S} +5 C u0 p0 c0 {3,T} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C5H4 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {8,S} +5 C u0 p0 c0 {3,T} {9,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C6H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +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 {5,S} +11 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} +7 *2 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 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C7H12-2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 *2 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 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,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 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C7H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,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 {3,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 {4,S} +18 H u0 p0 c0 {4,S} + +C7H12-3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 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 {5,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} + +C7H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +8 H u0 p0 c0 {1,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 {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 {7,S} + +C8H14 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +9 *2 H u0 p0 c0 {2,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 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {1,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 {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 {7,S} +21 H u0 p0 c0 {7,S} + +C9H16 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 *2 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 {7,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 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C9H15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +C9H16-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {3,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +9 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *2 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} + +C9H15-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {7,S} {8,S} {24,S} +10 H u0 p0 c0 {1,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 {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 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +NH2_r12 +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH_p1 +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2_p1 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HN +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +H2N2 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HN2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} + +N2H3_r12 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} + +H2NN(S)_p23 +1 *3 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N2H3_r3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3NO +1 *1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} + +CH2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +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} +5 *2 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 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} + +CH3N-2 +1 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2N-2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH5N +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {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} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N-2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CNO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C2H4N +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H3N +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *3 C u2 p0 c0 {1,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H5N +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4N-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +H3NO +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +H2NO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H3NO-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +H2NO-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH4N2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3N2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 N u1 p1 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C3H8O-2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,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 {1,S} + +C3H7O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,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 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H8O-3 +1 O u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 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 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +C5H12O +1 O u0 p2 c0 {4,S} {18,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 H u0 p0 c0 {2,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 {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 {6,S} +18 H u0 p0 c0 {1,S} + +C5H11O +multiplicity 2 +1 O u0 p2 c0 {3,S} {17,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {2,S} {4,S} {5,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 {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 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C3H8O-4 +1 O u0 p2 c0 {3,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CH3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C3H7S +multiplicity 2 +1 S u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +C3H8S +1 S u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 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 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C2H3S-2 +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 *3 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} + +C2H4S-2 +1 S u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H7S +multiplicity 2 +1 S u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,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} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C4H8S +1 S u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C2H3S-3 +multiplicity 2 +1 S u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H4S-3 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C3H3S +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H4S +1 S u0 p2 c0 {4,D} +2 *1 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 *2 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} + +C4H7S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,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 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C4H8S-2 +1 S u0 p2 c0 {2,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C2H3S2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {7,S} +2 S u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C2H4S2 +1 S u0 p2 c0 {3,S} {8,S} +2 S u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 *2 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 {1,S} + +C3H5S2 +multiplicity 2 +1 S u0 p2 c0 {4,S} {10,S} +2 S u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C3H6S2 +1 S u0 p2 c0 {3,S} {11,S} +2 S u0 p2 c0 {5,D} +3 *1 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 {2,D} {3,S} {10,S} +6 *2 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 {1,S} + +C3H3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C3H4S-2 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} + +C4H6S +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C7H7S +multiplicity 2 +1 S u0 p2 c0 {8,S} {15,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {1,S} + +C7H8S +1 S u0 p2 c0 {2,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *2 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {1,S} + +C8H9S +multiplicity 2 +1 S u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,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 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {1,S} + +C8H10S +1 S u0 p2 c0 {2,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {1,S} + +CHS2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CH2S2 +1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C3H3S-3 +multiplicity 2 +1 S 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 *3 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H4S-3 +1 S 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 *1 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 *2 H u0 p0 c0 {4,S} + +C3HS +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,T} {5,S} +5 H u0 p0 c0 {4,S} + +C3H2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H3S-4 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2S2-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHS2-2 +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H2S +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C2HS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C6H6S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +13 *2 H u0 p0 c0 {1,S} + +C6H5S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} + +C4H7O-7 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H8O-7 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,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 {4,S} +13 H u0 p0 c0 {5,S} + +NO3 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} + +C3H3-2_p +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +HNO3_p +1 *3 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 *1 H u0 p0 c0 {1,S} + +HNO2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} + +H2NN(T)_p1 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2NN(T)_r3 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N2H3_p23 +multiplicity 2 +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +N2H4_p23 +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 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} + +N2H2(T)_r3 +multiplicity 3 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +N2H3_r12b +multiplicity 2 +1 *1 N u1 p0 c+1 {2,S} {3,S} {4,S} +2 N u0 p2 c-1 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +N2H2(T)_p1 +multiplicity 3 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +DMS +1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +DMSrad +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +DMSO +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +DMSOrad +multiplicity 2 +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {3,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} + +DMSO2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +DMSO2rad +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +I_r3 +multiplicity 2 +1 *3 I u1 p3 c0 + +HI_p23 +1 *3 I u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +HI_r12 +1 *1 I u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +I_p1 +multiplicity 2 +1 *1 I u1 p3 c0 + +O_rad_p +multiplicity 3 +1 *1 O u2 p2 c0 + +C6H6_p23 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} +7 *2 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 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H12-3 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {16,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 {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} + +C5H12-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {16,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 {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} + +C6H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H4 +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {9,S} +4 C u0 p0 c0 {5,B} {6,B} {10,S} +5 *3 C u1 p0 c0 {2,B} {4,B} +6 C u1 p0 c0 {3,B} {4,B} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C6H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C6H4-2 +multiplicity 3 +1 C u0 p0 c0 {3,B} {5,B} {7,S} +2 C u0 p0 c0 {4,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 *3 C u1 p0 c0 {1,B} {2,B} +6 C u1 p0 c0 {3,B} {4,B} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C10H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,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 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C14H10 +1 C u0 p0 c0 {4,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {5,B} {8,B} +3 C u0 p0 c0 {2,B} {6,B} {9,B} +4 C u0 p0 c0 {1,B} {6,B} {10,B} +5 *1 C u0 p0 c0 {1,B} {2,B} {18,S} +6 C u0 p0 c0 {3,B} {4,B} {23,S} +7 C u0 p0 c0 {1,B} {12,B} {17,S} +8 C u0 p0 c0 {2,B} {13,B} {19,S} +9 C u0 p0 c0 {3,B} {14,B} {22,S} +10 C u0 p0 c0 {4,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {7,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {20,S} +14 C u0 p0 c0 {9,B} {13,B} {21,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 *2 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} + +C14H9 +multiplicity 2 +1 C u0 p0 c0 {4,B} {5,B} {6,B} +2 C u0 p0 c0 {3,B} {5,B} {7,B} +3 C u0 p0 c0 {2,B} {8,B} {14,B} +4 C u0 p0 c0 {1,B} {9,B} {14,B} +5 C u0 p0 c0 {1,B} {2,B} {22,S} +6 C u0 p0 c0 {1,B} {13,B} {21,S} +7 C u0 p0 c0 {2,B} {10,B} {23,S} +8 C u0 p0 c0 {3,B} {11,B} {17,S} +9 C u0 p0 c0 {4,B} {12,B} {18,S} +10 C u0 p0 c0 {7,B} {11,B} {15,S} +11 C u0 p0 c0 {8,B} {10,B} {16,S} +12 C u0 p0 c0 {9,B} {13,B} {19,S} +13 C u0 p0 c0 {6,B} {12,B} {20,S} +14 *1 C u1 p0 c0 {3,B} {4,B} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} + +C14H10_p +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {9,B} +5 C u0 p0 c0 {1,B} {12,B} {17,S} +6 C u0 p0 c0 {3,B} {11,B} {18,S} +7 *1 C u0 p0 c0 {3,B} {8,B} {19,S} +8 C u0 p0 c0 {4,B} {7,B} {20,S} +9 C u0 p0 c0 {4,B} {13,B} {21,S} +10 C u0 p0 c0 {2,B} {14,B} {24,S} +11 C u0 p0 c0 {6,B} {12,B} {15,S} +12 C u0 p0 c0 {5,B} {11,B} {16,S} +13 C u0 p0 c0 {9,B} {14,B} {22,S} +14 C u0 p0 c0 {10,B} {13,B} {23,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 *2 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 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} + +C14H9_p +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {6,B} {13,B} +4 C u0 p0 c0 {2,B} {8,B} {14,B} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {3,B} {11,B} {19,S} +7 C u0 p0 c0 {1,B} {12,B} {22,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 C u0 p0 c0 {6,B} {12,B} {20,S} +12 C u0 p0 c0 {7,B} {11,B} {21,S} +13 C u0 p0 c0 {3,B} {14,B} {23,S} +14 *1 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {13,S} + +C18H12 +1 C u0 p0 c0 {6,B} {7,B} {11,B} +2 C u0 p0 c0 {5,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {8,B} {12,B} +4 C u0 p0 c0 {3,B} {9,B} {13,B} +5 C u0 p0 c0 {2,B} {9,B} {10,B} +6 C u0 p0 c0 {1,B} {10,B} {14,B} +7 C u0 p0 c0 {1,B} {2,B} {22,S} +8 C u0 p0 c0 {2,B} {3,B} {23,S} +9 *1 C u0 p0 c0 {4,B} {5,B} {28,S} +10 C u0 p0 c0 {5,B} {6,B} {29,S} +11 C u0 p0 c0 {1,B} {16,B} {21,S} +12 C u0 p0 c0 {3,B} {17,B} {24,S} +13 C u0 p0 c0 {4,B} {18,B} {27,S} +14 C u0 p0 c0 {6,B} {15,B} {30,S} +15 C u0 p0 c0 {14,B} {16,B} {19,S} +16 C u0 p0 c0 {11,B} {15,B} {20,S} +17 C u0 p0 c0 {12,B} {18,B} {25,S} +18 C u0 p0 c0 {13,B} {17,B} {26,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {17,S} +26 H u0 p0 c0 {18,S} +27 H u0 p0 c0 {13,S} +28 *2 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {14,S} + + +C18H11 +multiplicity 2 +1 C u0 p0 c0 {6,B} {7,B} {11,B} +2 C u0 p0 c0 {5,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {8,B} {12,B} +4 C u0 p0 c0 {3,B} {9,B} {13,B} +5 C u0 p0 c0 {2,B} {9,B} {10,B} +6 C u0 p0 c0 {1,B} {10,B} {14,B} +7 C u0 p0 c0 {1,B} {2,B} {22,S} +8 C u0 p0 c0 {2,B} {3,B} {23,S} +9 *1 C u1 p0 c0 {4,B} {5,B} +10 C u0 p0 c0 {5,B} {6,B} {28,S} +11 C u0 p0 c0 {1,B} {16,B} {21,S} +12 C u0 p0 c0 {3,B} {17,B} {24,S} +13 C u0 p0 c0 {4,B} {18,B} {27,S} +14 C u0 p0 c0 {6,B} {15,B} {29,S} +15 C u0 p0 c0 {14,B} {16,B} {19,S} +16 C u0 p0 c0 {11,B} {15,B} {20,S} +17 C u0 p0 c0 {12,B} {18,B} {25,S} +18 C u0 p0 c0 {13,B} {17,B} {26,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {17,S} +26 H u0 p0 c0 {18,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {14,S} + +C16H10 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {12,B} +6 C u0 p0 c0 {1,B} {13,B} {14,B} +7 C u0 p0 c0 {3,B} {15,B} {18,S} +8 C u0 p0 c0 {3,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 C u0 p0 c0 {4,B} {16,B} {21,S} +11 C u0 p0 c0 {5,B} {16,B} {23,S} +12 C u0 p0 c0 {5,B} {13,B} {24,S} +13 C u0 p0 c0 {6,B} {12,B} {25,S} +14 C u0 p0 c0 {6,B} {15,B} {26,S} +15 *1 C u0 p0 c0 {7,B} {14,B} {17,S} +16 C u0 p0 c0 {10,B} {11,B} {22,S} +17 *2 H u0 p0 c0 {15,S} +18 H u0 p0 c0 {7,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 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} + +C16H9 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {12,B} +6 C u0 p0 c0 {1,B} {13,B} {14,B} +7 C u0 p0 c0 {3,B} {15,B} {17,S} +8 C u0 p0 c0 {3,B} {9,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {19,S} +10 C u0 p0 c0 {4,B} {16,B} {20,S} +11 C u0 p0 c0 {5,B} {16,B} {22,S} +12 C u0 p0 c0 {5,B} {13,B} {23,S} +13 C u0 p0 c0 {6,B} {12,B} {24,S} +14 C u0 p0 c0 {6,B} {15,B} {25,S} +15 *1 C u1 p0 c0 {7,B} {14,B} +16 C u0 p0 c0 {10,B} {11,B} {21,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {16,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} + +C22H14 +1 C u0 p0 c0 {8,B} {9,B} {15,B} +2 C u0 p0 c0 {7,B} {9,B} {10,B} +3 C u0 p0 c0 {6,B} {10,B} {11,B} +4 C u0 p0 c0 {5,B} {11,B} {16,B} +5 C u0 p0 c0 {4,B} {12,B} {17,B} +6 C u0 p0 c0 {3,B} {12,B} {13,B} +7 C u0 p0 c0 {2,B} {13,B} {14,B} +8 C u0 p0 c0 {1,B} {14,B} {18,B} +9 C u0 p0 c0 {1,B} {2,B} {26,S} +10 *1 C u0 p0 c0 {2,B} {3,B} {27,S} +11 C u0 p0 c0 {3,B} {4,B} {28,S} +12 C u0 p0 c0 {5,B} {6,B} {33,S} +13 C u0 p0 c0 {6,B} {7,B} {34,S} +14 C u0 p0 c0 {7,B} {8,B} {35,S} +15 C u0 p0 c0 {1,B} {20,B} {25,S} +16 C u0 p0 c0 {4,B} {21,B} {29,S} +17 C u0 p0 c0 {5,B} {22,B} {32,S} +18 C u0 p0 c0 {8,B} {19,B} {36,S} +19 C u0 p0 c0 {18,B} {20,B} {23,S} +20 C u0 p0 c0 {15,B} {19,B} {24,S} +21 C u0 p0 c0 {16,B} {22,B} {30,S} +22 C u0 p0 c0 {17,B} {21,B} {31,S} +23 H u0 p0 c0 {19,S} +24 H u0 p0 c0 {20,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {9,S} +27 *2 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {16,S} +30 H u0 p0 c0 {21,S} +31 H u0 p0 c0 {22,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {18,S} + + +C22H13 +multiplicity 2 +1 C u0 p0 c0 {8,B} {9,B} {15,B} +2 C u0 p0 c0 {7,B} {9,B} {10,B} +3 C u0 p0 c0 {6,B} {10,B} {11,B} +4 C u0 p0 c0 {5,B} {11,B} {16,B} +5 C u0 p0 c0 {4,B} {12,B} {17,B} +6 C u0 p0 c0 {3,B} {12,B} {13,B} +7 C u0 p0 c0 {2,B} {13,B} {14,B} +8 C u0 p0 c0 {1,B} {14,B} {18,B} +9 C u0 p0 c0 {1,B} {2,B} {26,S} +10 *1 C u1 p0 c0 {2,B} {3,B} +11 C u0 p0 c0 {3,B} {4,B} {27,S} +12 C u0 p0 c0 {5,B} {6,B} {32,S} +13 C u0 p0 c0 {6,B} {7,B} {33,S} +14 C u0 p0 c0 {7,B} {8,B} {34,S} +15 C u0 p0 c0 {1,B} {20,B} {25,S} +16 C u0 p0 c0 {4,B} {21,B} {28,S} +17 C u0 p0 c0 {5,B} {22,B} {31,S} +18 C u0 p0 c0 {8,B} {19,B} {35,S} +19 C u0 p0 c0 {18,B} {20,B} {23,S} +20 C u0 p0 c0 {15,B} {19,B} {24,S} +21 C u0 p0 c0 {16,B} {22,B} {29,S} +22 C u0 p0 c0 {17,B} {21,B} {30,S} +23 H u0 p0 c0 {19,S} +24 H u0 p0 c0 {20,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {16,S} +29 H u0 p0 c0 {21,S} +30 H u0 p0 c0 {22,S} +31 H u0 p0 c0 {17,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {18,S} + +HLi +1 *1 Li u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +Li +multiplicity 2 +1 *3 Li u1 p0 c0 diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py old mode 100644 new mode 100755 index dcd8ec6b5d7..44c5110460c --- a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/training/reactions.py @@ -2,8 +2,43749 @@ # encoding: utf-8 name = "H_Abstraction/training" -shortDesc = "Kinetics used to train group additivity values" +shortDesc = "Reaction kinetics used to generate rate rules" longDesc = """ -Put kinetic parameters for reactions to use as a training set for fitting -group additivity values in this file. +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. """ +entry( + index = 0, + label = "H2O2 + C4H9O <=> HO2 + C4H10O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(0.75,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). + +For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 18.8 19.62 17.57 +Enthalpy: 14.25 14.66 13.70 +""", +) + +entry( + index = 1, + label = "H2O2 + C4H9O-2 <=> HO2 + C4H10O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(1.43,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). + +For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 14.64 15.47 14.72 +Enthalpy: 11.05 12.41 10.11 +""", +) + +entry( + index = 2, + label = "H2O2 + C4H9O-3 <=> HO2 + C4H10O-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(1.61,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). + +For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 15.43 16.37 16.33 +Enthalpy: 13.53 14.02 11.48 +""", +) + +entry( + index = 3, + label = "H2O2 + C4H9O-4 <=> HO2 + C4H10O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(1.4,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). + +For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 12.62 13.23 11.74 +Enthalpy: 8.35 8.63 7.17 +""", +) + +entry( + index = 4, + label = "H2O2 + C4H9O-5 <=> HO2 + C4H10O-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(0.46,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +""", +) + +entry( + index = 5, + label = "H2O2 + C4H9O-6 <=> HO2 + C4H10O-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-0.41,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +""", +) + +entry( + index = 6, + label = "H2O2 + C4H9O-7 <=> HO2 + C4H10O-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(1.02,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +""", +) + +entry( + index = 7, + label = "H2O2 + C4H9O-8 <=> HO2 + C4H10O-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(1.52,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +""", +) + +entry( + index = 8, + label = "H2O2 + C4H9O-9 <=> HO2 + C4H10O-9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(1.56,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +""", +) + +entry( + index = 9, + label = "CH2O + C4H7 <=> HCO_r3 + C4H8", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0613,'cm^3/(mol*s)'), n=3.95, Ea=(12.22,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 + +Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies +were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling +correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. +110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. +The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The +electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. + +There are no rate coefficients for this reaction in the literature (based on MRH's limited search). + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. + + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. +""", +) + +entry( + index = 10, + label = "C3H8 + C4H9O-10 <=> C3H7 + C4H10O-10", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(5.69,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 11, + label = "C4H10O-11 + C3H7 <=> C4H9O-11 + C3H8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(4.89,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) +""", +) + +entry( + index = 12, + label = "C4H8 + C4H9O-12 <=> C4H7 + C4H10O-12", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(4.32,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 13, + label = "C4H8 + C4H9O-10 <=> C4H7 + C4H10O-10", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(1.46,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 14, + label = "C4H8 + C4H9O-11 <=> C4H7 + C4H10O-11", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(3.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 15, + label = "C4H8 + C4H9O-13 <=> C4H7 + C4H10O-13", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(1.45,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 16, + label = "C3H6 + C4H9O-12 <=> C3H5 + C4H10O-12", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(4.13,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is +in good agreement with this expression (within 10% over most of the valid temperature range). +""", +) + +entry( + index = 17, + label = "C3H6 + C4H9O-10 <=> C3H5 + C4H10O-10", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(3.18,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster +by as much as 10x over of the valid temperature range. +""", +) + +entry( + index = 18, + label = "C3H6 + C4H9O-11 <=> C3H5 + C4H10O-11", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(3.64,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 19, + label = "C3H6 + C4H9O-13 <=> C3H5 + C4H10O-13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(1.81,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 20, + label = "C2H6 + C4H9O-12 <=> C2H5 + C4H10O-12", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(7.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster +by 10-100x over of the valid temperature range. +""", +) + +entry( + index = 21, + label = "C4H10O-10 + C2H5 <=> C4H9O-10 + C2H6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(4.37,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 1.6 over the valid temperature range). +""", +) + +entry( + index = 22, + label = "C4H10O-11 + C2H5 <=> C4H9O-11 + C2H6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(5.01,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) +""", +) + +entry( + index = 23, + label = "C2H6 + C4H9O-13 <=> C2H5 + C4H10O-13", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(2.34,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 24, + label = "C4H10O-10 + C2H3 <=> C4H9O-10 + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(0.63,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x +over the valid temperature range. +""", +) + +entry( + index = 25, + label = "C4H10O-12 + C3H5-2 <=> C4H9O-12 + C3H6-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(3.5,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 26, + label = "C4H10O-11 + C3H5-2 <=> C4H9O-11 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(1.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 27, + label = "C3H6O + C4H9O-12 <=> C3H5O + C4H10O-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(3.39,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 28, + label = "C4H10O-10 + C3H5O <=> C4H9O-10 + C3H6O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(9.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 29, + label = "C4H10O-11 + C3H5O <=> C4H9O-11 + C3H6O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(7.92,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 30, + label = "C4H8O + H <=> C4H7O + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(3.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/H (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) +""", +) + +entry( + index = 31, + label = "C4H8 + C3H5O-2 <=> C4H7 + C3H6O-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(12.04,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) +""", +) + +entry( + index = 32, + label = "C4H8-2 + HO2_r3 <=> C4H7-2 + H2O2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(9.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO. + +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) +""", +) + +entry( + index = 33, + label = "H2O2 + C4H7-3 <=> HO2 + C4H8-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-4.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) +""", +) + +entry( + index = 34, + label = "C4H8-4 + HO2_r3 <=> C4H7-4 + H2O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(7.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) +""", +) + +entry( + index = 35, + label = "H2O2 + C4H7-5 <=> HO2 + C4H8-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) +""", +) + +entry( + index = 36, + label = "H2O2 + C4H7O-2 <=> HO2 + C4H8O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(10.89,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* +Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster +than calculations of MHS. +""", +) + +entry( + index = 37, + label = "H2O2 + CH3O2 <=> HO2 + CH4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(6.63,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* +Rxn family nodes: H2O2 + OOCH3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster +than calculations of MHS. +""", +) + +entry( + index = 38, + label = "C4H8-4 + CH3O2 <=> C4H7-4 + CH4O2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(8.016,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 + +This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics +(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). +The original mechanism had an estimate that was much faster than these new calculations (the RMG old +k(T) was 50-100x faster than these calculations between 800-1000 K). + +MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: + CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor + OOCH3: -CH3 rotor + TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 + HOOCH3: -CH3 and -OCH3 rotor + CH3CHCH=CH2: -CH3 and -CH=CH2 rotor +External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An +asymmetric Eckart tunneling correction was used. + +The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. + +NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor +of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, +this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; +his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of +1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, +this calculation is in reasonable agreement with the literature. +""", +) + +entry( + index = 39, + label = "H2O2 + C3H5 <=> HO2 + C3H6", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +MHS CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster +than calculations of MHS. +""", +) + +entry( + index = 40, + label = "C4H8O-3 + HO2_r3 <=> C4H7O-3 + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(0.81,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", + longDesc = +""" +MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) +Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. +""", +) + +entry( + index = 41, + label = "C4H10O-10 + C3H7 <=> C4H9O-10 + C3H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(4.27,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 3.5 over the valid temperature range). +""", +) + +entry( + index = 42, + label = "C3H6O-3 + OH <=> C3H5O-3 + H2O", + degeneracy = 6.0, + kinetics = Arrhenius(A=(132.6,'cm^3/(mol*s)'), n=3.29, Ea=(-1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)C + OH --> CJC(=O)C + H2O + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 43, + label = "C4H8O-4 + OH <=> C4H7O-4 + H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(399,'cm^3/(mol*s)'), n=3.08, Ea=(-0.9433,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)CC + OH --> CJC(=O)CC + H2O + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 44, + label = "C4H8O-5 + OH <=> C4H7O-5 + H2O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-3.048,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)CC + OH --> CC(=)CJC + H2O + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 45, + label = "C4H8O-6 + OH <=> C4H7O-6 + H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.81, Ea=(-2.897,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)CC + OH --> CC(=O)CCJ + H2O + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 46, + label = "C5H10O + OH <=> C5H9O + H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2568,'cm^3/(mol*s)'), n=2.9, Ea=(-1.0505,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)C(C)C + OH --> CJC(=O)C(C)C + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 47, + label = "C5H10O-2 + OH <=> C5H9O-2 + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-4.033,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)C(C)C + OH --> CC(=O)CJ(C)C + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 48, + label = "C5H10O-3 + OH <=> C5H9O-3 + H2O", + degeneracy = 6.0, + kinetics = Arrhenius(A=(15.54,'cm^3/(mol*s)'), n=3.54, Ea=(-2.907,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", + longDesc = +""" +CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O + +G3 PES calculations using Variflex including tunneling corrections. + +High-pressure limit rate constants of the title reactions have been calculated in the temperature range +of 5002000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate +transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. + +Chong-Wen Zhou, John M. Simmie and Henry J. Curran +Phys. Chem. Chem. Phys., 2011, 13, 11175-11192 +DOI: 10.1039/C0CP02754E +""", +) + +entry( + index = 49, + label = "C4H10O-4 + OH <=> H2O + C4H9O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3610,'cm^3/(mol*s)'), n=2.89, Ea=(-2291,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Zador CCSD(T) calc""", + longDesc = +""" +Rate comes from quantum calculation by J. Zador at CCSD(T) level +[ This rate was obtained by personal communication as of Sept 2012] +""", +) + +entry( + index = 50, + label = "CH4b + SH <=> CH3_p1 + H2S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(469,'cm^3/(mol*s)'), n=3.02, Ea=(66.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 51, + label = "C2H6 + SH <=> C2H5b + H2S", + degeneracy = 6.0, + kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.41, Ea=(42.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 52, + label = "C3H8b + SH <=> CH2CH2CH3 + H2S", + degeneracy = 6.0, + kinetics = Arrhenius(A=(512,'cm^3/(mol*s)'), n=3.39, Ea=(43.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 53, + label = "C3H8 + SH <=> CH3CHCH3 + H2S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.16e+06,'cm^3/(mol*s)'), n=1.79, Ea=(34.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 54, + label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.53, Ea=(31.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 55, + label = "C2H4 + SH <=> CHCH2 + H2S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.178,'cm^3/(mol*s)'), n=3.31, Ea=(81.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 56, + label = "C3H6 + SH <=> CH2CHCH2 + H2S", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.2,'cm^3/(mol*s)'), n=3.79, Ea=(9.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 57, + label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(13.2,'cm^3/(mol*s)'), n=3.4, Ea=(0.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 58, + label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(162,'cm^3/(mol*s)'), n=3.32, Ea=(36.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 59, + label = "C3H4-1 + SH <=> CH2CCH + H2S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(151,'cm^3/(mol*s)'), n=3.37, Ea=(30.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 60, + label = "C4H6 + SH <=> CHCCHCH3 + H2S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(66.2,'cm^3/(mol*s)'), n=3.32, Ea=(8.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Glarborg CBS-QB3 calc""", + longDesc = +""" +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +""", +) + +entry( + index = 61, + label = "O_rad + HNCN <=> OH_p23 + NCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.48e+22,'cm^3/(mol*s)'), n=-3.37, Ea=(5429,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. +""", +) + +entry( + index = 62, + label = "O2 + HNCN <=> HO2 + NCN", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.25, Ea=(24443,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. +""", +) + +entry( + index = 63, + label = "N + H2 <=> NH_p23 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(25138,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 +""", +) + +entry( + index = 64, + label = "N2H4_r12 + NO <=> N2H3_p1 + HNO_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(64.4,'cm^3/(mol*s)'), n=3.16, Ea=(30488,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +""", +) + +entry( + index = 65, + label = "HNCN + OH <=> H2O_p + NCN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(104000,'cm^3/(mol*s)'), n=2.48, Ea=(-1886,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +""", +) + +entry( + index = 66, + label = "NH3_r + NO <=> NH2_p1 + HNO_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.04e+07,'cm^3/(mol*s)'), n=1.73, Ea=(56544,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f +k1 on p. 7519 +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +""", +) + +entry( + index = 67, + label = "NH2_r3 + H2 <=> NH3_p23 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """HEAT""", + longDesc = +""" +T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 +calculations done at the HEAT-456QP level of theory +""", +) + +entry( + index = 68, + label = "NH2_r3 + CH4b <=> NH3_p23 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.87, Ea=(10691,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k2 on p. 232 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 69, + label = "NH2_r3 + H2O <=> NH3_p23 + OH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.62e+13,'cm^3/(mol*s)'), n=0, Ea=(16846,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k4 on p. 233 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +A lower and upper rate limits were given. Here an average rate was taken. +Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 +""", +) + +entry( + index = 70, + label = "H2S_r + H <=> SH_p1 + H2_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.94, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(190,'K'), Tmax=(2237,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l +Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level +(also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) +""", +) + +entry( + index = 71, + label = "H2S_r + S_rad <=> SH_p1 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.297, Ea=(9010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d +calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory +""", +) + +entry( + index = 72, + label = "H2 + S_rad <=> SH + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K'), Tmin=(2740,'K'), Tmax=(3570,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +Shock Tube +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j +""", +) + +entry( + index = 73, + label = "CH4b + S_rad <=> SH + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.04e+14,'cm^3/(mol*s)'), n=0, Ea=(19910,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K +""", +) + +entry( + index = 74, + label = "C2H6 + S_rad <=> SH + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.23e+14,'cm^3/(mol*s)'), n=0, Ea=(14750,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K +""", +) + +entry( + index = 75, + label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.17e+06,'cm^3/(mol*s)'), n=2.2, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 76, + label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 77, + label = "HSSH_r12 + H <=> HSS_p1 + H2_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 78, + label = "HSSH_r12 + SH <=> H2S + HSS_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 79, + label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST +""", +) + +entry( + index = 80, + label = "HONO_r + H <=> H2_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t +G2 and BAC-MP4 +""", +) + +entry( + index = 81, + label = "HNO_r + H <=> NO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.46e+11,'cm^3/(mol*s)'), n=0.72, Ea=(655,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 +calculations done at the CASSCF//(CASSCF and CISD) levels of theory +""", +) + +entry( + index = 82, + label = "HNO3_r + H <=> H2_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 +CTST +""", +) + +entry( + index = 83, + label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.583,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +""", +) + +entry( + index = 84, + label = "CH2O + NO2 <=> CHO_p1 + HONO_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9221,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory +* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. +""", +) + +entry( + index = 85, + label = "HNO3_r + OH <=> H2O_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +""", +) + +entry( + index = 86, + label = "HCN_r + O_rad <=> CN_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.47, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on 5 different experimental studies +""", +) + +entry( + index = 87, + label = "HCN_r + H <=> CN_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies +""", +) + +entry( + index = 88, + label = "HCN_r + OH <=> CN_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2840,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +""" +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies +""", +) + +entry( + index = 89, + label = "CH3SH_r1 + H <=> CH3S_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.39e+08,'cm^3/(mol*s)'), n=1.729, Ea=(986,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R1 +calculations done at the QCISD/6-311G(d,p) level +""", +) + +entry( + index = 90, + label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4160,'cm^3/(mol*s)'), n=2.925, Ea=(4747,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = +""" +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R2 +calculations done at the QCISD/6-311G(d,p) level +""", +) + +entry( + index = 91, + label = "NH2_r3 + C2H6 <=> NH3_p23 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.46e+13,'cm^3/(mol*s)'), n=0, Ea=(13800,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R2) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 92, + label = "NH2_r3 + C3H8b <=> NH3_p23 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R3a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 93, + label = "NH2_r3 + C3H8 <=> NH3_p23 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0, Ea=(8533,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R3b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 94, + label = "NH2_r3 + C4H10 <=> NH3_p23 + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.11e+13,'cm^3/(mol*s)'), n=0, Ea=(9870,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R4a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 95, + label = "NH2_r3 + C4H10b <=> NH3_p23 + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.72e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R4b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 96, + label = "NH2_r3 + iC4H10 <=> NH3_p23 + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.84e+13,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R5a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 97, + label = "NH2_r3 + iC4H10b <=> NH3_p23 + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R5b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 98, + label = "NH2_r3 + C5H12 <=> NH3_p23 + tC5H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.76e+12,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R6) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 99, + label = "NH2_r3 + C3H6-3 <=> NH3_p23 + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.42e+13,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R7a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 100, + label = "NH2_r3 + C3H6 <=> NH3_p23 + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6670,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R7b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 101, + label = "NH2_r3 + C4H8-7 <=> NH3_p23 + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.33e+13,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R8) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 102, + label = "NH2_r3 + C4H8-2 <=> NH3_p23 + aC4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(8010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R9) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 103, + label = "NH2_r3 + C5H10-1 <=> NH3_p23 + C5H9-1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5810,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R10) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 104, + label = "NH2_r3 + C5H10-2 <=> NH3_p23 + C5H9-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(9570,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R11a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 105, + label = "NH2_r3 + C5H10-3 <=> NH3_p23 + C5H9-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.87e+12,'cm^3/(mol*s)'), n=0, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R11b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 106, + label = "NH2_r3 + C5H10-4 <=> NH3_p23 + C5H9-4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(7720,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R13) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 107, + label = "NH2_r3 + C2H4 <=> NH3_p23 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(13410,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R12) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 108, + label = "NH2_r3 + C4H6 <=> NH3_p23 + CHCCHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R14) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 109, + label = "NH2_r3 + C4H6-2 <=> NH3_p23 + C4H5-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(9.94e+13,'cm^3/(mol*s)'), n=0, Ea=(8510,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R15) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 110, + label = "NH2_r3 + C5H8 <=> NH3_p23 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.67e+14,'cm^3/(mol*s)'), n=0, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CBS-QB3""", + longDesc = +""" +(R16) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 +""", +) + +entry( + index = 111, + label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(8174,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 112, + label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 113, + label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.47e+12,'cm^3/(mol*s)'), n=0, Ea=(6907,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 114, + label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(12620,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 115, + label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.23e+13,'cm^3/(mol*s)'), n=0, Ea=(7911,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 116, + label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.23e+12,'cm^3/(mol*s)'), n=0, Ea=(9441,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 117, + label = "CH3CH2NH2_1 + NH2_r3 <=> CH2CH2NH2 + NH3_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.21e+12,'cm^3/(mol*s)'), n=0, Ea=(9393,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 118, + label = "CH3CH2NH2_2 + NH2_r3 <=> CH3CHNH2 + NH3_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(4493,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 119, + label = "CH3CH2NH2_3 + NH2_r3 <=> CH3CH2NH + NH3_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5927,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 120, + label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(794,'cm^3/(mol*s)'), n=2.97, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 121, + label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(328000,'cm^3/(mol*s)'), n=2.24, Ea=(-3040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 122, + label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(112000,'cm^3/(mol*s)'), n=2.36, Ea=(-2860,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 123, + label = "N2H4_r12 + H <=> N2H3_p1 + H2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1.69, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +""", +) + +entry( + index = 124, + label = "N2H4_r12 + CH3_r3 <=> N2H3_p1 + CH4", + degeneracy = 4.0, + kinetics = Arrhenius(A=(17.7,'cm^3/(mol*s)'), n=3.6, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +""", +) + +entry( + index = 125, + label = "N2H4_r12 + NH2_r3 <=> N2H3_p1 + NH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2590,'cm^3/(mol*s)'), n=2.83, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +""", +) + +entry( + index = 126, + label = "CH3CHNH_1 + H <=> CH2CHNH + H2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(39800,'cm^3/(mol*s)'), n=2.76, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +""", +) + +entry( + index = 127, + label = "CH3CHNH_2 + H <=> CH3CHN + H2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e+07,'cm^3/(mol*s)'), n=1.96, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: Ethylamine""", + longDesc = +""" +CBS-QB3 +""", +) + +entry( + index = 128, + label = "NH_r3 + CH4b <=> NH2_p23 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)','*|/',1.5), n=0, Ea=(84,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), + rank = 1, + shortDesc = """Wagner""", + longDesc = +""" +Experimental measurements + +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 129, + label = "NH_r3 + C2H6 <=> NH2_p23 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)','*|/',1.75), n=0, Ea=(70,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), + rank = 1, + shortDesc = """Wagner""", + longDesc = +""" +Experimental measurements + +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 130, + label = "NH_r3 + HNCO <=> NH2_p23 + NCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.26e+12,'cm^3/(mol*s)'), n=1.82, Ea=(99.82,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(3000,'K')), + rank = 5, + shortDesc = """Sun""", + longDesc = +""" +calculated at UQCISD(T)/6-311G** level +Zhen-Feng Xu and Jia-Zhong Sun +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 +J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 +DOI: 10.1021/jp972959n +""", +) + +entry( + index = 131, + label = "Cl + CH4b <=> HCl + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.36534e-19,'cm^3/(molecule*s)'), n=2.6, Ea=(3201.07,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + CH4 <=> HCl + CH3""", + longDesc = +""" +Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K +J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) +PLP-LIF Measurement from 292-800 K +""", +) + +entry( + index = 132, + label = "Cl + C2H6 <=> HCl + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(7.23e-13,'cm^3/(molecule*s)'), n=0.7, Ea=(-972.793,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C2H6 <=> HCl + C2H5""", + longDesc = +""" +Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane +Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. +Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim +""", +) + +entry( + index = 133, + label = "Cl + C3H8b <=> HCl + C3H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8.26e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C3H8 <=> HCl + nC3H7""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 134, + label = "Cl + C3H8 <=> HCl + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(-623.585,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C3H8 <=> HCl + iC3H7""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 135, + label = "Cl + C4H10 <=> HCl + C4H9", + degeneracy = 6.0, + kinetics = Arrhenius(A=(9.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(997.737,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + nC4H10 <=> HCl + C4H9-1""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 136, + label = "Cl + C4H10b <=> HCl + C4H9-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(-457.296,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + nC4H10 <=> HCl + C4H9-2""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 137, + label = "Cl + CH2O <=> HCl + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(282.692,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + HCHO <=> HCl + HCO""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 138, + label = "Cl + C2H4O <=> HCl + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8e-11,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + CH3CHO <=> HCl + CH3CO""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 210-340 K +""", +) + +entry( + index = 139, + label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.5e-11,'cm^3/(molecule*s)'), n=0, Ea=(4905.54,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + CH3COCH3 <=> HCl + CH3COCH2""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 215-440 K +""", +) + +entry( + index = 140, + label = "Cl + CH4O <=> HCl + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(623.585,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + CH3OH <=> HCl + CH2OH""", + longDesc = +""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 141, + label = "Cl + CH4O-2 <=> HCl + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.65431e-19,'cm^3/(molecule*s)'), n=2.5, Ea=(30470,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + CH3OH <=> HCl + CH3O""", + longDesc = +""" +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +300-1000 K, Theoretical Predictions +""", +) + +entry( + index = 142, + label = "Cl + C2H6O <=> HCl + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.44e-10,'cm^3/(molecule*s)'), n=-0.089, Ea=(-374.151,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C2H5OH <=> HCl + CH3CHOH""", + longDesc = +""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 143, + label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.13e-13,'cm^3/(molecule*s)'), n=0.7494, Ea=(-374.151,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C2H5OH <=> HCl + CH2CH2OH""", + longDesc = +""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 144, + label = "Cl + H2O <=> HCl + OH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.79e-11,'cm^3/(molecule*s)'), n=0, Ea=(72086.5,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + H2O <=> HCl + OH""", + longDesc = +""" +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +210-500 K +""", +) + +entry( + index = 145, + label = "Cl + H2O2 <=> HCl + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(8148.18,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + H2O2 <=> HCl + HO2""", + longDesc = +""" +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +260-430 K +""", +) + +entry( + index = 146, + label = "Cl + H2 <=> HCl + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.59e-16,'cm^3/(molecule*s)'), n=1.588, Ea=(13984.9,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + H2 <=> HCl + H""", + longDesc = +""" +Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K +Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 +200-2950 K, from fit to experimental data +""", +) + +entry( + index = 147, + label = "Cl + C5H10O2 <=> HCl + C5H9O2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.24e-11,'cm^3/(molecule*s)'), n=0, Ea=(2500.16,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 148, + label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.32e-10,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 149, + label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.05e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 150, + label = "Cl + C5H12-2 <=> HCl + C5H11", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.79e-10,'cm^3/(molecule*s)'), n=0, Ea=(3849.6,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + neoC5H12 <=> HCl + neoC5H11""", + longDesc = +""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 151, + label = "Cl + C3H4-1 <=> HCl + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.40759e-16,'cm^3/(molecule*s)'), n=2, Ea=(4400.02,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + aC3H4 <=> HCl + C3H3""", + longDesc = +""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 152, + label = "Cl + C5H10 <=> HCl + C5H9", + degeneracy = 10.0, + kinetics = Arrhenius(A=(4.87e-10,'cm^3/(molecule*s)'), n=0, Ea=(2419.51,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + cC5H10 <=> HCl + cC5H9""", + longDesc = +""" +The study of chlorine atom reactions in the gas phase +Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 +298-484 K, experimental measurement +""", +) + +entry( + index = 153, + label = "Cl + C4H8-8 <=> HCl + C4H7-6", + degeneracy = 8.0, + kinetics = Arrhenius(A=(4.25e-10,'cm^3/(molecule*s)'), n=0, Ea=(3449.67,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + cC4H8 <=> HCl + cC4H7""", + longDesc = +""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 154, + label = "Cl + C4H8O2 <=> HCl + C4H7O2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(2.27e-10,'cm^3/(molecule*s)'), n=0, Ea=(300.152,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + Dioxane14 <=> HCl + Dioxanyl14""", + longDesc = +""" +Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane +Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 +292-360 K, theoretical prediction matched to experiment +""", +) + +entry( + index = 155, + label = "Cl + C6H12O2 <=> HCl + C6H11O2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(2930.02,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 156, + label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 157, + label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.62e-11,'cm^3/(molecule*s)'), n=0, Ea=(2089.43,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 158, + label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.66e-12,'cm^3/(molecule*s)'), n=0, Ea=(3759.8,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + longDesc = +""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 159, + label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.76e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + CH3OCH3 <=> HCl + CH3OCH2""", + longDesc = +""" +Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K +Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 +200-500 K, experimental measurement +""", +) + +entry( + index = 160, + label = "Cl + C3H6 <=> HCl + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.9e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C3H6 <=> HCl + aC3H5""", + longDesc = +""" +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +293-800 K, experimental measurement +""", +) + +entry( + index = 161, + label = "Cl + C6H12 <=> HCl + C6H11", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.41e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + cC6H12 <=> HCl + cC6H11""", + longDesc = +""" +Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 +Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 +248-364 K, experimental measurement +""", +) + +entry( + index = 162, + label = "Cl + C7H8 <=> HCl + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.59e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH3 <=> HCl + C6H5CH2""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +""", +) + +entry( + index = 163, + label = "Cl + C7H8-2 <=> HCl + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.88e-45,'cm^3/(molecule*s)'), n=10.876, Ea=(-22746.7,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 164, + label = "Cl + C7H8-3 <=> HCl + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.98e-43,'cm^3/(molecule*s)'), n=10.407, Ea=(-20733.8,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 165, + label = "Cl + C7H8-4 <=> HCl + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e-27,'cm^3/(molecule*s)'), n=5.626, Ea=(-1163.19,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 166, + label = "Cl + iC4H10 <=> HCl + C4H9-3", + degeneracy = 9.0, + kinetics = Arrhenius(A=(1.94e-10,'cm^3/(molecule*s)'), n=0, Ea=(3429.72,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + iC4H10 <=> HCl + iC4H9""", + longDesc = +""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 167, + label = "Cl + iC4H10b <=> HCl + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e-11,'cm^3/(molecule*s)'), n=0, Ea=(79.8189,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + iC4H10 <=> HCl + tC4H9""", + longDesc = +""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 168, + label = "Cl + C3H6-4 <=> HCl + C3H5-3", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8.97e-11,'cm^3/(molecule*s)'), n=0, Ea=(17289.9,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + cC3H6 <=> HCl + cC3H5""", + longDesc = +""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 169, + label = "Cl + C3H4 <=> HCl + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.41e-17,'cm^3/(molecule*s)'), n=2, Ea=(4159.73,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + pC3H4 <=> HCl + C3H3""", + longDesc = +""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 170, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.19e-11,'cm^3/(molecule*s)'), n=0, Ea=(28269.2,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + Ethene <=> HCl + C2H3""", + longDesc = +""" +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +500-800 K, experimental measurement +""", +) + +entry( + index = 171, + label = "Cl + C6H6 <=> HCl + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(31600,'J/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Cl + C6H6 <=> HCl + C6H5""", + longDesc = +""" +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +296-922 K, experimental measurement +""", +) + +entry( + index = 172, + label = "Cl + C8H10 <=> HCl + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.06e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene +""", +) + +entry( + index = 173, + label = "Cl + C9H12 <=> HCl + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.3e-13,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", + longDesc = +""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene +""", +) + +entry( + index = 174, + label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00551,'cm^3/(mol*s)'), n=4.401, Ea=(4.745,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH +""", +) + +entry( + index = 175, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.06725,'cm^3/(mol*s)'), n=4.149, Ea=(3.361,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 +""", +) + +entry( + index = 176, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.2601,'cm^3/(mol*s)'), n=4.002, Ea=(1.735,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 +""", +) + +entry( + index = 177, + label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0003437,'cm^3/(mol*s)'), n=4.732, Ea=(6.579,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 +""", +) + +entry( + index = 178, + label = "C4H6-4 + C2H3 <=> C2H4 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000621,'cm^3/(mol*s)'), n=4.814, Ea=(4.902,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 +""", +) + +entry( + index = 179, + label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8710,'cm^3/(mol*s)'), n=3.12, Ea=(8.1,'kJ/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl +""", +) + +entry( + index = 180, + label = "C4H6-3 + C6H5 <=> C6H6 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31600,'cm^3/(mol*s)'), n=3.11, Ea=(16.7,'kJ/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl +""", +) + +entry( + index = 181, + label = "C6H6 + CH3_r3 <=> CH4p + C6H5_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5151,'cm^3/(mol*s)'), n=2.896, Ea=(15.308,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: kislovB""", + longDesc = +""" +Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 +""", +) + +entry( + index = 182, + label = "C7H8 + H <=> H2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(75372.2,'cm^3/(mol*s)'), n=2.57378, Ea=(3145.75,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 183, + label = "C7H8-2 + H <=> H2 + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(281049,'cm^3/(mol*s)'), n=2.41207, Ea=(8837.35,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 184, + label = "C9H8 + H <=> H2 + C9H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.54e+07,'cm^3/(mol*s)'), n=1.901, Ea=(15.418,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: kislovB""", + longDesc = +""" +Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 +""", +) + +entry( + index = 185, + label = "C9H8-2 + H <=> H2 + C9H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.725e+07,'cm^3/(mol*s)'), n=1.892, Ea=(16.619,'kcal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: kislovB""", + longDesc = +""" +Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 +""", +) + +entry( + index = 186, + label = "CH4b + H <=> CH3_p1 + H2_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", +) + +entry( + index = 187, + label = "CH4b + O_rad <=> CH3_p1 + OH_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(440000,'cm^3/(mol*s)'), n=2.5, Ea=(6577,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 188, + label = "CH4b + OH <=> CH3_p1 + H2O_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2.182, Ea=(2506,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", +) + +entry( + index = 189, + label = "CH4b + HO2_r3 <=> CH3_p1 + H2O2_p13", + degeneracy = 4.0, + kinetics = Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 190, + label = "CH4b + O2 <=> CH3_p1 + HO2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.745, Ea=(51714,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", +) + +entry( + index = 191, + label = "CH4O + H <=> CH2OH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(66000,'cm^3/(mol*s)'), n=2.728, Ea=(4449,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", +) + +entry( + index = 192, + label = "CH4O-2 + H <=> CH3O_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.658, Ea=(9221,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 193, + label = "CH4O + O_rad <=> CH2OH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 194, + label = "CH4O-2 + O_rad <=> CH3O_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 195, + label = "CH4O + OH <=> CH2OH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 196, + label = "CH4O-2 + OH <=> CH3O_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+07,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 197, + label = "CH4O + HO2_r3 <=> CH2OH_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(10346,'cal/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 198, + label = "CH4O-2 + HO2_r3 <=> CH3O_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.61, Ea=(15828,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 199, + label = "CH4O + O2 <=> CH2OH_p + HO2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(42760,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", +) + +entry( + index = 200, + label = "CH3O-2 + HO2_r12 <=> CH3OH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", +) + +entry( + index = 201, + label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(3896.3,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", +) + +entry( + index = 202, + label = "CH3OOH_rC + H <=> CH2OOH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 203, + label = "CH4O2 + H <=> CH3OO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 204, + label = "CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 205, + label = "CH4O2 + O_rad <=> CH3OO_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 206, + label = "CH4O2 + OH <=> CH3OO_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 207, + label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 208, + label = "CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", +) + +entry( + index = 209, + label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(19868,'cal/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", +) + +entry( + index = 210, + label = "C2H6 + H <=> C2H5b + H2_p", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Training reaction from kinetics library: GRI-Mech3.0""", + longDesc = +""" +The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form +and cannot be added as training unless refitting the data + +C2H6+H=C2H5+H2 7.35E+03 3.1 5340.02 +DUPLICATE +C2H6+H=C2H5+H2 3.26E+14 0 13666.81 +DUPLICATE +! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194205. +""", +) + +entry( + index = 211, + label = "C2H6 + O_rad <=> C2H5b + OH_p23", + degeneracy = 6.0, + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.8, Ea=(5800,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 212, + label = "C2H6 + OH <=> C2H5b + H2O_p", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.61e+06,'cm^3/(mol*s)'), n=2.224, Ea=(740.73,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", +) + +entry( + index = 213, + label = "C2H6 + HO2_r3 <=> C2H5b + H2O2_p13", + degeneracy = 6.0, + kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.37, Ea=(15900,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", +) + +entry( + index = 214, + label = "C2H6 + O2 <=> C2H5b + HO2", + degeneracy = 12.0, + kinetics = Arrhenius(A=(2.92e+07,'cm^3/(mol*s)'), n=1.9, Ea=(49548,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", +) + +entry( + index = 215, + label = "C2H6 + CH3_r3 <=> C2H5b + CH4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(35,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", +) + +entry( + index = 216, + label = "CH3O2 + C2H6 <=> CH3OOH_p + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", +) + +entry( + index = 217, + label = "C2H4 + H <=> C2H3_p + H2_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.62, Ea=(11266,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 218, + label = "C2H4 + OH <=> C2H3_p + H2O_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 219, + label = "C2H4 + O2 <=> C2H3_p + HO2", + degeneracy = 8.0, + kinetics = Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", +) + +entry( + index = 220, + label = "C2H6O + H <=> CH3CHOH_p + H2_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8800,'cm^3/(mol*s)'), n=2.68, Ea=(2913,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 221, + label = "C2H6O-2 + H <=> CH2CH2OH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5300,'cm^3/(mol*s)'), n=2.81, Ea=(7491,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 222, + label = "CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(950,'cm^3/(mol*s)'), n=3.14, Ea=(8696,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 223, + label = "C2H6O-2 + O_rad <=> CH2CH2OH_p + OH_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(970,'cm^3/(mol*s)'), n=3.23, Ea=(4660,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 224, + label = "C2H6O + O_rad <=> CH3CHOH_p + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(150000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 225, + label = "CH3CH2OH_rO + O_rad <=> CH3CH2O_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.7, Ea=(1730,'cal/mol'), T0=(1,'K')), + rank = 4, + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 226, + label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(450,'cm^3/(mol*s)'), n=3.11, Ea=(-2666,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 227, + label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9400,'cm^3/(mol*s)'), n=2.67, Ea=(-1004,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 228, + label = "C2H6O + HO2_r3 <=> CH3CHOH_p + H2O2_p13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 229, + label = "C2H6O-2 + HO2_r3 <=> CH2CH2OH_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(12000,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 230, + label = "CH3CH2OH_rO + HO2_r3 <=> CH3CH2O_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 231, + label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(20,'cm^3/(mol*s)'), n=3.37, Ea=(7630,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 232, + label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.57, Ea=(7717,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 233, + label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12283,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 234, + label = "C2H4O + H <=> CH3CO_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", +) + +entry( + index = 235, + label = "CH3CHO_r1 + H <=> CH2CHO_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3.1, Ea=(5203,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", +) + +entry( + index = 236, + label = "C2H4O + O_rad <=> CH3CO_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 237, + label = "C2H4O + OH <=> CH3CO_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-709,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", +) + +entry( + index = 238, + label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5313,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", +) + +entry( + index = 239, + label = "C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", +) + +entry( + index = 240, + label = "CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", +) + +entry( + index = 241, + label = "C2H4O + O2 <=> CH3CO_p + HO2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37554,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 242, + label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e-08,'cm^3/(mol*s)'), n=6.21, Ea=(1629,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 243, + label = "CH3CH2OO_r3 + HO2_r12 <=> CH3CH2OOH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1391,'cal/mol'), T0=(1,'K')), + rank = 5, + shortDesc = """Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 244, + label = "CH3C(O)OO_r3 + HO2_r12 <=> CH3C(O)OOH_p + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1950,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 245, + label = "C3H3-2 + H2 <=> C3H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 246, + label = "C3H3 + H2 <=> C3H4-1 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 247, + label = "C3H4 + H <=> H2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(196.3,'cm^3/(mol*s)'), n=3.47, Ea=(3.214,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 248, + label = "C3H4-1 + H <=> H2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(14.13,'cm^3/(mol*s)'), n=3.852, Ea=(3.502,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 249, + label = "C4H4 + CH3_r3 <=> CH4p + C4H3_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.24,'cm^3/(mol*s)'), n=3.335, Ea=(7.75,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 250, + label = "C4H4 + H <=> H2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.092e+06,'cm^3/(mol*s)'), n=2.211, Ea=(7.181,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 251, + label = "C4H6-5 + CH3_r3 <=> CH4p + C4H5-4_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 252, + label = "C4H6-5 + H <=> H2 + C4H5-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.867e+06,'cm^3/(mol*s)'), n=2.242, Ea=(5.318,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 253, + label = "C4H6 + CH3_r3 <=> CH4p + CHCCHCH3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(29.41,'cm^3/(mol*s)'), n=3.184, Ea=(5.529,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 254, + label = "C4H6 + H <=> H2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.501e+06,'cm^3/(mol*s)'), n=2.027, Ea=(4.069,'kcal/mol'), T0=(1,'K')), + rank = 5, + longDesc = +""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 255, + label = "C3H4 + OH <=> H2O + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Zador, J.', b'Miller, J. A.'], + title = b'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = b'Proceedings of the Combustion Institute', + volume = b'35 (1)', + pages = b'181-188', + year = b'2015', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 256, + label = "C3H4-1 + OH <=> H2O + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Zador, J.', b'Miller, J. A.'], + title = b'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = b'Proceedings of the Combustion Institute', + volume = b'35 (1)', + pages = b'181-188', + year = b'2015', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 257, + label = "C7H8 + OH <=> H2O + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(130169,'cm^3/(mol*s)'), n=2.28048, Ea=(-572.972,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 258, + label = "C7H8-2 + OH <=> H2O + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(277.731,'cm^3/(mol*s)'), n=2.99789, Ea=(1245.72,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 259, + label = "C7H8-3 + OH <=> H2O + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(819.665,'cm^3/(mol*s)'), n=3.09594, Ea=(1507.71,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 260, + label = "C7H8-4 + OH <=> H2O + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(763.895,'cm^3/(mol*s)'), n=3.10443, Ea=(1688.65,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 261, + label = "C7H8-3 + H <=> H2 + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.16e+06,'cm^3/(mol*s)'), n=2.44202, Ea=(9052.88,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 262, + label = "C7H8-4 + H <=> H2 + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57e+06,'cm^3/(mol*s)'), n=2.40693, Ea=(9440.52,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 263, + label = "C7H8 + O_rad <=> HO + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.29278, Ea=(11250.7,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 264, + label = "C7H8-2 + O_rad <=> HO + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.71418,'cm^3/(mol*s)'), n=3.64569, Ea=(21743.3,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 265, + label = "C7H8-3 + O_rad <=> HO + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.02029,'cm^3/(mol*s)'), n=3.64209, Ea=(22208.2,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 266, + label = "C7H8-4 + O_rad <=> HO + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.79741,'cm^3/(mol*s)'), n=3.6191, Ea=(22697.5,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 267, + label = "C7H8 + CH3_r3 <=> CH4p + C7H7_p", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.07e+06,'cm^3/(mol*s)'), n=2.26764, Ea=(4392.37,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 268, + label = "C7H8-2 + CH3_r3 <=> CH4p + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.21e+07,'cm^3/(mol*s)'), n=1.81483, Ea=(14155.6,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 269, + label = "C7H8-3 + CH3_r3 <=> CH4p + C7H7-3_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1.80464, Ea=(14389,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 270, + label = "C7H8-4 + CH3_r3 <=> CH4p + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+08,'cm^3/(mol*s)'), n=1.81188, Ea=(14672.5,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 271, + label = "C7H8 + HO2_r3 <=> H2O2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.55836,'cm^3/(mol*s)'), n=3.80712, Ea=(7395.74,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 272, + label = "C7H8-2 + HO2_r3 <=> H2O2 + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(91.4407,'cm^3/(mol*s)'), n=3.28308, Ea=(14233.3,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 273, + label = "C7H8-3 + HO2_r3 <=> H2O2 + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(197.267,'cm^3/(mol*s)'), n=3.28482, Ea=(14542.4,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 274, + label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(204.902,'cm^3/(mol*s)'), n=3.30806, Ea=(14723.9,'cal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', + ), + referenceType = "theory", + rank = 4, + longDesc = +""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 275, + label = "C6H6 + H <=> H2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.57e+08,'cm^3/(mol*s)'), n=1.88, Ea=(14.839,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 276, + label = "C12H8 + H <=> H2 + C12H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.27e+08,'cm^3/(mol*s)'), n=1.71, Ea=(16.236,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Violi, A.', b'Truong, T. N.', b'Sarofim, A. F.'], + title = b'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', + journal = b'The Journal of Physical Chemistry A', + volume = b'108 (22)', + pages = b'4846-4852', + year = b'2004', + ), + referenceType = "theory", + rank = 9, + longDesc = +""" +B3LYP structural and vibrational information with BH&HLYP corrected barrier +""", +) + +entry( + index = 277, + label = "C6H6 + OH <=> H2O + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.88e-20,'cm^3/(molecule*s)'), n=2.683, Ea=(0.7333,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Seta, T.', b'Nakajima, M.', b'Miyoshi, A.'], + title = b'High-Temperature Reactions of OH Radicals with Benzene and Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'110 (15)', + pages = b'5081-5090', + year = b'2006', + ), + referenceType = "theory", + rank = 1, + longDesc = +""" +CBS-QB3 + Exp. +""", +) + +entry( + index = 278, + label = "C6H6 + CH3_r3 <=> CH4p + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.07e-21,'cm^3/(molecule*s)'), n=2.88, Ea=(13.332,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Mai, T. V. T.', b'Ratkiewicz, A.', b'Duong, M. v.', b'Huynh, L. K.'], + title = b'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = b'Chemical Physics Letters', + volume = b'646', + pages = b'102-109', + year = b'2016', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) +""", +) + +entry( + index = 279, + label = "C6H6 + C2H5 <=> C2H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.62e-22,'cm^3/(molecule*s)'), n=3.11, Ea=(18.66,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Mai, T. V. T.', b'Ratkiewicz, A.', b'Duong, M. v.', b'Huynh, L. K.'], + title = b'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = b'Chemical Physics Letters', + volume = b'646', + pages = b'102-109', + year = b'2016', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) +""", +) + +entry( + index = 280, + label = "C10H8 + H <=> H2 + C10H7", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.91e+08,'cm^3/(mol*s)'), n=1.84, Ea=(14.973,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 281, + label = "C10H8-2 + H <=> H2 + C10H7-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.04e+08,'cm^3/(mol*s)'), n=1.83, Ea=(14.98,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 282, + label = "C6H5 + H2 <=> C6H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(16900,'cm^3/(mol*s)'), n=2.63, Ea=(4.559,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 283, + label = "C10H7 + H2 <=> C10H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(15800,'cm^3/(mol*s)'), n=2.63, Ea=(4.107,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 284, + label = "C10H7-2 + H2 <=> C10H8-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(18400,'cm^3/(mol*s)'), n=2.61, Ea=(4.446,'kcal/mol'), T0=(1,'K')), + reference = Article( + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', + ), + referenceType = "theory", + rank = 5, + longDesc = +""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 285, + label = "H2 + O_rad <=> HO + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Dean, A. M. [118]""", + longDesc = +""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_atom_triplet +""", +) + +entry( + index = 286, + label = "H2 + OH <=> H2O_p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(84.2448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Dean, A. M. [118]""", + longDesc = +""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_pri_rad +""", +) + +entry( + index = 287, + label = "H2 + CH3O-2 <=> CH4O-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(89.2123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Dean, A. M. [118]""", + longDesc = +""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_sec_rad +""", +) + +entry( + index = 288, + label = "H2 + CH3_r3 <=> CH4p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(94.3429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Dean, A. M. [118]""", + longDesc = +""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;C_methyl +""", +) + +entry( + index = 289, + label = "H2 + O2 <=> HO2_r12 + H_p", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(52.9694,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """Estimate [W.H. Green]""", + longDesc = +""" +Converted to training reaction from rate rule: X_H;O2b +""", +) + +entry( + index = 290, + label = "OH_p23 + C2H6 <=> H2O_p + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.558e+07,'cm^3/(mol*s)'), n=1.8, Ea=(39.2041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) +Verified by Karma James + +**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). +Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. +Richard West. (Updated accordingly). + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Rate expression is changed to per H.(divided by 3) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_pri_rad +""", +) + +entry( + index = 291, + label = "OH_p23 + C3H8 <=> H2O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_pri_rad +""", +) + +entry( + index = 292, + label = "OH_p23 + iC4H10b <=> H2O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.07098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Converted to training reaction from rate rule: C/H/Cs3;O_pri_rad +""", +) + +entry( + index = 293, + label = "C2H6 + O_rad <=> HO + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_atom_triplet +""", +) + +entry( + index = 294, + label = "C3H8 + O_rad <=> HO + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.71, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) + +Verified by Karma James + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_atom_triplet +""", +) + +entry( + index = 295, + label = "iC4H10b + O_rad <=> HO + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(383000,'cm^3/(mol*s)'), n=2.41, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) + +Verified by Karma James + + +This rate parameter actually comes from following new mechanism for PRF. + +https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt + +Yushi Suzuki + +Converted to training reaction from rate rule: C/H/Cs3;O_atom_triplet +""", +) + +entry( + index = 296, + label = "HO2_r3 + C2H6 <=> H2O2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(85.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", + longDesc = +""" +Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. +Reactions of HO 2 radicals in combustion chemistry. + +Cited as source in: +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_rad/NonDeO +""", +) + +entry( + index = 297, + label = "HO2_r3 + C3H8 <=> H2O2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(73.9982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_rad/NonDeO +""", +) + +entry( + index = 298, + label = "HO2_r3 + iC4H10b <=> H2O2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O_rad/NonDeO +""", +) + +entry( + index = 299, + label = "CH3O-2 + C2H6 <=> CH4O-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.162e+11,'cm^3/(mol*s)'), n=0, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_rad/NonDeC +""", +) + +entry( + index = 300, + label = "CH3O-2 + C3H8 <=> CH4O-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_rad/NonDeC +""", +) + +entry( + index = 301, + label = "CH3O-2 + iC4H10b <=> CH4O-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(40.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O_rad/NonDeC +""", +) + +entry( + index = 302, + label = "C2H6 + O2 <=> HO2_r12 + C2H5", + degeneracy = 12.0, + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(212.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O2b +""", +) + +entry( + index = 303, + label = "C3H8 + O2 <=> HO2_r12 + C3H7", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(201.711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O2b +""", +) + +entry( + index = 304, + label = "iC4H10b + O2 <=> HO2_r12 + C4H9-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(192.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O2b +""", +) + +entry( + index = 305, + label = "H2 + O2 <=> HO2_r12 + H", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. + +Verified by Karma James + +pg. 1109: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: H2;O2b +""", +) + +entry( + index = 306, + label = "H2 + C2H3 <=> C2H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), + rank = 6, + shortDesc = """Knyazev et al. [119] Transition state theory.""", + longDesc = +""" +[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. + +Converted to training reaction from rate rule: H2;Cd_pri_rad +""", +) + +entry( + index = 307, + label = "H2 + C2H <=> C2H2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Baulch et al. [94] literature review.""", + longDesc = +""" +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. + +Verified by Karma James + +pg.1013-1014: Discussion on evaluated data + +C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate + +coefficient was computed for low temperatures, but extrapolation to higher temperatures +fits other reported data reasonably well. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: H2;Ct_rad +""", +) + +entry( + index = 308, + label = "H2 + C6H5 <=> C6H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), + rank = 6, + shortDesc = """Mebel et al. [122] Transition state theory.""", + longDesc = +""" +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. + +Converted to training reaction from rate rule: H2;Cb_rad +""", +) + +entry( + index = 309, + label = "H2 + HCO_r3 <=> CH2O + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. + +Verified by Karma James + +pg. 1147: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: H2;CO_pri_rad +""", +) + +entry( + index = 310, + label = "H2 + C2H3O <=> C2H4O + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1229: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available + +Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: H2;CO_rad/NonDe +""", +) + +entry( + index = 311, + label = "H2 + OH <=> H2O_p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K')), + rank = 6, + shortDesc = """Isaacson [123] Transition state theory.""", + longDesc = +""" +[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. +H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) + +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) + +Converted to training reaction from rate rule: H2;O_pri_rad +""", +) + +entry( + index = 312, + label = "H2 + CH3O-2 <=> CH4O-2 + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(69.8885,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +Converted to training reaction from rate rule: H2;O_rad/NonDeC +""", +) + +entry( + index = 313, + label = "CH4b + O2 <=> HO2_p23 + CH3_p1", + degeneracy = 8.0, + kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.483: Discussion on evaluated data + +O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> + +HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methane;O2b +""", +) + +entry( + index = 314, + label = "C2H5 + CH4b <=> C2H6 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1177: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Recommended data from reverse rate and equilibrium constant + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cs +""", +) + +entry( + index = 315, + label = "C3H7 + CH4b <=> C3H8 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. + +Verified by Karma James + +pg. 935: Discussion on evaluated data + +Entry 42,10: No data available at the time. Author recommends rate coefficient + +expression based on reverse rate and equilibrium constant. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methane;C_rad/H/NonDeC +""", +) + +entry( + index = 316, + label = "C2H + CH4b <=> C2H2 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. + +Verified by Karma James + +pg. 1220: Discussion of evaluated data + +Recommended data is expression given by Brown and Laufer (1981). + +They computed the pre-exponential factor by the bond energy-bond order (BEBO) method + +and combined that with experimental k at room temperature to yield Arrhenius expression +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;Ct_rad +""", +) + +entry( + index = 317, + label = "C6H5 + CH4b <=> C6H6 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(560,'K'), Tmax=(1410,'K')), + rank = 5, + shortDesc = """Heckmann et al. [124]""", + longDesc = +""" +[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. +Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene + +C.D.W divided original rate expression by 4, to get rate expression per H atom. + +Converted to training reaction from rate rule: C_methane;Cb_rad +""", +) + +entry( + index = 318, + label = "HCO_r3 + CH4b <=> CH2O + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed using reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;CO_pri_rad +""", +) + +entry( + index = 319, + label = "CH4b + C2H3O <=> C2H4O + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended number computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;CO_rad/NonDe +""", +) + +entry( + index = 320, + label = "OH_p23 + CH4b <=> H2O_p + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.54,'cm^3/(mol*s)'), n=3.95, Ea=(22.5099,'kJ/mol'), T0=(1,'K'), Tmin=(223,'K'), Tmax=(2400,'K')), + rank = 6, + shortDesc = """Melissas and Truhlar [125] Transition state theory.""", + longDesc = +""" +[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +Converted to training reaction from rate rule: C_methane;O_pri_rad +""", +) + +entry( + index = 321, + label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) + +C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. + +Verified by Greg Magoon; cf. reverse reaction, #261, below + +Converted to training reaction from rate rule: C_methane;O_rad/NonDeC +""", +) + +entry( + index = 322, + label = "HO2_r3 + CH4b <=> H2O2 + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. + +Verified by Karma James + +pg. 1131: Discussion on evaluated data + +Recommended data is based on expression for HO2 attach on alkanes (Walker) + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;O_rad/NonDeO +""", +) + +entry( + index = 323, + label = "C2H + C2H6 <=> C2H2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. + +Verified by Karma James + +pg. 1221: Discussion on evaluated data + +Recommended data is based on expression given by Brown and Laufer (1981). + +Brown and Laufer calculated pre-exponential factor by BEBO method and +combined calculation with experimental measurement of k at room temperature. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;Ct_rad +""", +) + +entry( + index = 324, + label = "C6H5 + C2H6 <=> C6H6 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.088e+11,'cm^3/(mol*s)','*|/',2.35), n=0, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(565,'K'), Tmax=(1000,'K')), + rank = 5, + shortDesc = """Park et al. [126]""", + longDesc = +""" +[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. + +Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy + +have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. + +C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. + +Converted to training reaction from rate rule: C/H3/Cs;Cb_rad +""", +) + +entry( + index = 325, + label = "HCO_r3 + C2H6 <=> CH2O + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;CO_pri_rad +""", +) + +entry( + index = 326, + label = "C2H3O + C2H6 <=> C2H4O + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang et al. [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H + +hydrogen is present in CH3CHO) and equilibrium constant +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;CO_rad/NonDe +""", +) + +entry( + index = 327, + label = "OH_p23 + CH3CHO_r1 <=> H2O + C2H3O-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(18.3785,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), + rank = 6, + shortDesc = """Taylor et al. [127] Transition state theory.""", + longDesc = +""" +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) + +C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. + +Converted to training reaction from rate rule: C/H3/CO;O_pri_rad +""", +) + +entry( + index = 328, + label = "CH4O + CH3_r3 <=> CH4p + CH3O_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000615,'cm^3/(mol*s)'), n=4.9, Ea=(28.1165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) + +C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. + +Verified by Greg Magoon + +Converted to training reaction from rate rule: C/H3/O;C_methyl +""", +) + +entry( + index = 329, + label = "OH_p23 + CH4O <=> H2O + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(24420,'cm^3/(mol*s)'), n=2.8, Ea=(-1.75728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) + +C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. + +Verified by Greg Magoon +**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** + +Converted to training reaction from rate rule: C/H3/O;O_pri_rad +""", +) + +entry( + index = 330, + label = "CH2 + C3H8 <=> CH3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. + +pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. +Verified by Karma James + +pg. 910: Discussion on evaluated data + +Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient + +expression as that of CH3+C3H8=i-C3H7+CH4. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CH2_triplet +""", +) + +entry( + index = 331, + label = "CH3O + C3H8 <=> CH4O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 910: Discussion on evaluated data + +Entry 40,39 (b) + +No experimental data, at the time + +Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH + +No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: + +A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) +E is 1 kcal/mol smaller (more stable to form secondary radical than primary) +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/O +""", +) + +entry( + index = 332, + label = "C2H3 + C3H8 <=> C2H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. + +Verified by Karma James + +pg. 906: Discussion on evaluated data + +Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient + +expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author +assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 +to obtain the recommended rate coefficient expression. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 333, + label = "C2H + C3H8 <=> C2H2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. + +Verified by Karma James + +pg. 906-907: Discussion on evaluated data + +Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient + +of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity +of the rxn, the author assumes the H-atom abstraction rxn is limited to the number +of H-atoms available, thus recommedning a rate coefficient equal to one-third that +recommended for C3H8+C2H=C2H2+n-C3H7. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;Ct_rad +""", +) + +entry( + index = 334, + label = "HCO_r3 + C3H8 <=> CH2O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. + +Verified by Karma James + +pg. 904: Discussion on evaluated data + +Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the reverse rxn (note: the author uses the rate of the rxn +n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CO_pri_rad +""", +) + +entry( + index = 335, + label = "C2H3O + C3H8 <=> C2H4O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)','*|/',3), n=2, Ea=(183.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. + +Verified by Karma James + +pg. 907: Discussion on evaluated data + +Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the equilibrium constant and the reverse rate (note: the author +estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CO_rad/NonDe +""", +) + +entry( + index = 336, + label = "CH2 + iC4H10b <=> CH3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH2 --> tert-C4H9 + CH3 + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. + +Verified by Karma James + +pg.23-24: Discussion on evaluated data + +Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. + +Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than +the recommended value for CH3 abstracting a H-atom. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CH2_triplet +""", +) + +entry( + index = 337, + label = "C2H3 + iC4H10b <=> C2H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)','*|/',5), n=3.46, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. + +Verified by Karma James + +pg.20: Discussion on evaluated data + +Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased +by 8.5 kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;Cd_pri_rad +""", +) + +entry( + index = 338, + label = "C2H + iC4H10b <=> C2H2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H --> tert-C4H9 + C2H2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author + +recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). +The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears +to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;Ct_rad +""", +) + +entry( + index = 339, + label = "HCO_r3 + iC4H10b <=> CH2O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',5), n=2.5, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + HCO --> tert-C4H9 + CH2O + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. + +Verified by Karma James + +pg.18: Discussion on evaluated data + +Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author + +recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 +H-atoms) and the Ea decreased by 20 kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CO_pri_rad +""", +) + +entry( + index = 340, + label = "C2H3O + iC4H10b <=> C2H4O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',10), n=2.5, Ea=(188.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn iC4H10+HCO=CH2O+tC4H9. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CO_rad/NonDe +""", +) + +entry( + index = 341, + label = "C2H4 + O2 <=> HO2_r12 + C2H3", + degeneracy = 8.0, + kinetics = Arrhenius(A=(1.4336e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Hua, Ruscic, and Wang 2005, transition state theory.""", + longDesc = +""" +FORMER RATES +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. + +Verified by Karma James + +pg. 1184: Discussion on evaluated data + +Recommended data follows Walker's estimates for O2+alkane + +Note: The authors note that a lower lying channel, involving addition and +rearrangement prior to decomposition, may exist. +MRH 28-Aug-2009 + + +CURRENT RATES +Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. +C2H4 + O2 --> C2H3 + HO2. + +Divided rate expression by 4 to get the rate expression per H atom. See page 338. +Overall, this agrees with the earlier rate that we used. +JDM 15-Jun-2010. + +Converted to training reaction from rate rule: Cd_pri;O2b +""", +) + +entry( + index = 342, + label = "C2H4 + O_rad <=> HO + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K')), + rank = 6, + shortDesc = """Mahmud et al. [128] Transition state theory""", + longDesc = +""" +[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. +C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cd_pri;O_atom_triplet +""", +) + +entry( + index = 343, + label = "C2H4 + C2H5 <=> C2H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(632,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. + +Verified by Karma James + +pgs. 1191-1192: Discussion on evaluated data + +Recommended data based on study performed by Halstead and Quinn + +Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) +and manually adjusted the E. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cs +""", +) + +entry( + index = 344, + label = "OH_p23 + C2H4 <=> H2O + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.052e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.586-587: Discussion on evaluated data + +OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). + +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri;O_pri_rad +""", +) + +entry( + index = 345, + label = "C3H6-2 + O_rad <=> HO + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + O --> CH3C=CH2 + OH + +pg 233-234: Discussion on evaluated data + +Verified by MRH on 6Aug2009 + +Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient + +is computed as follows: + +The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: +[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). +The author uses this expression because he notes that OH and O H-atom abstraction +rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 +are from other Tsang review articles. +The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 +rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A +by ~0.345; these values come from the relative difference between the rxns +OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 346, + label = "H + C3H6-2 <=> H2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + H --> CH3C=CH2 + H2 + +pg 231: Discussion on evaluated data + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate + +coefficient is based on the author's assumption that methyl substitution has the +same influence in olefins as in alkanes. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;H_rad +""", +) + +entry( + index = 347, + label = "CH3_p23 + C3H6-2 <=> CH4b + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 + +pg 237-239 + +Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) + +Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,16(e): Recommended rate coefficient is based on the author's assumption + +that methyl substitution has the same influence in olefins as in alkanes. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;C_methyl +""", +) + +entry( + index = 348, + label = "C2H3 + C3H6-2 <=> C2H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 + +pg 240-241 + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,19(c): No data available at the time. The recommended rate coefficient + +is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of +the Ea's have been decreased by 4kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 349, + label = "C2H + C3H6-2 <=> C2H2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 + +pg 241 + +Verified by MRH on 6Aug2009 + +Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat + +smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn +is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;Ct_rad +""", +) + +entry( + index = 350, + label = "OH_p23 + C3H6-2 <=> H2O + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [93] literature review.""", + longDesc = +""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + OH --> CH3C=CH2 + H2O + +pg 235-236 + +Valid T range in reference suggested 700-2500K + +Uncertainty stated in reference was *2.0 + +Verified by MRH on 6Aug2009 + +Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended + +H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn +of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by +Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The +author has also introduced a T^2 dependence in the A-factor. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 351, + label = "C2H2 + O2 <=> HO2_r12 + C2H", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(311.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. + +Verified by Karma James + +pg. 1209: Discussion on evaluated data + +Recommended data based on report by Walker + +NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, +and decomposition may exist. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;O2b +""", +) + +entry( + index = 352, + label = "C2H2 + C2H5 <=> C2H6 + C2H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.72e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(174.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. + +Verified by Karma James + +pg. 1215: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;C_rad/H2/Cs +""", +) + +entry( + index = 353, + label = "OH_p23 + C2H2 <=> H2O + C2H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. + +Verified by Karma James + +pg. 1213: Discussion on evaluated data + +Recommended data is derived from BEBO method calculation + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;O_pri_rad +""", +) + +entry( + index = 354, + label = "C6H6 + O2 <=> HO2_r12 + C6H5", + degeneracy = 12.0, + kinetics = Arrhenius(A=(1.2624e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(1200,'K'), Tmax=(1700,'K')), + rank = 10, + shortDesc = """Asaba et al. [129]. Data are estimated.""", + longDesc = +""" +[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. +Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;O2b +""", +) + +entry( + index = 355, + label = "H + C6H6 <=> H2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.8, Ea=(68.4084,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(800,'K')), + rank = 10, + shortDesc = """Mebel et al. [122] RRK(M) extrapolation.""", + longDesc = +""" +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +Rate constant is high pressure limit. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;H_rad +""", +) + +entry( + index = 356, + label = "C2H5 + C6H6 <=> C2H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6.3e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(85.3118,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(770,'K')), + rank = 11, + shortDesc = """Zhang et al. [131]""", + longDesc = +""" +[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. +Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 + +C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cs +""", +) + +entry( + index = 357, + label = "OH_p23 + C6H6 <=> H2O + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.632e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(124.516,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.595-597: Discussion on evaluated data + +OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures + +above 500K. No other comment on where the recommended rate expression comes from +(although MRH believes it is a best-fit to the available data, based on graph). +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cb_H;O_pri_rad +""", +) + +entry( + index = 358, + label = "CH2O + O2 <=> HO2_r12 + HCO_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9.36e+07,'cm^3/(mol*s)'), n=2.05, Ea=(158.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2200,'K')), + rank = 6, + shortDesc = """Michael et al. [132] Transition state theory.""", + longDesc = +""" +[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. +CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Converted to training reaction from rate rule: CO_pri;O2b +""", +) + +entry( + index = 359, + label = "CH2O + O_rad <=> HO + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.16e+11,'cm^3/(mol*s)','*|/',2), n=0.57, Ea=(11.5478,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2200,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. + +Verified by Karma James + +pg.449-450: Discussion on evaluated data + +O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are + +all in good agreement, and on the higher temperature value of Bowman." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_atom_triplet +""", +) + +entry( + index = 360, + label = "CH2 + CH2O <=> CH3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.04e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 + +C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. + +pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. + +Verified by Karma James + +pg. 1267: Discussion on evaluated data + +Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions + +NOTE: Rate coefficient is an upper limit +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;CH2_triplet +""", +) + +entry( + index = 361, + label = "CH3_p23 + CH2O <=> CH4b + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Baulch et al. [94] literature review.""", + longDesc = +""" +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.989-990: Discussion on evaluated data + +CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., + +the reworked data from Anastasi, together with those at lower temperatures from +Refs. 4, 5, and 7." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_methyl +""", +) + +entry( + index = 362, + label = "CH2O + C2H5 <=> C2H6 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. + +Verified by Karma James + +pg. 1178: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/H2/Cs +""", +) + +entry( + index = 363, + label = "CH2O + C3H7 <=> C3H8 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. + +Verified by Karma James + +pg. 936: Discussion on evaluated data + +Entry 42,12: No data available at the time. The author recommends a rate coefficient + +expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study +by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction +was made to the 1959 report, taking the recommended rate of i-C3H7 recombination +(reported by Tsang) into consideration. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 364, + label = "CH2O + C4H9-4 <=> iC4H10b + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.26e+09,'cm^3/(mol*s)','*|/',5), n=0, Ea=(14.895,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. + +Verified by Karma James + +pg.35: Discussion on evaluated data + +Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient + +of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value +was reported by Birrell and Trotman-Dickenson. The author also notes that he has +taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule +to derive the final form of the expression?) +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/Cs3 +""", +) + +entry( + index = 365, + label = "C2H3 + CH2O <=> C2H4 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. + +Verified by Karma James + +pg. 1197: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;Cd_pri_rad +""", +) + +entry( + index = 366, + label = "CH2O + C2H3O <=> C2H4O + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data based on "analogous systems" + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;CO_rad/NonDe +""", +) + +entry( + index = 367, + label = "OH_p23 + CH2O <=> H2O + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.575-576: Discussion on evaluated data + +OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang + +and Hampson. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_pri_rad +""", +) + +entry( + index = 368, + label = "CH2O + CH3O-2 <=> CH4O-2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. + +Verified by Karma James + +pg. 1245: Discussion on evaluated data + +Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. + +Authors note that experimental conditions were such that rxn of interest was +in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_rad/NonDeC +""", +) + +entry( + index = 369, + label = "HO2_r3 + CH2O <=> H2O2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K')), + rank = 10, + shortDesc = """Eiteneer et al. [133] literature review.""", + longDesc = +""" +[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. +CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. + +Converted to training reaction from rate rule: CO_pri;O_rad/NonDeO +""", +) + +entry( + index = 370, + label = "C2H4O + O2 <=> HO2_r12 + C2H3O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.02e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(163.804,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1100,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + O2 --> CH3CO + HO2 + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.485: Discussion on evaluated data + +O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and + +the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol +using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 +cm3/molecule/s." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O2b +""", +) + +entry( + index = 371, + label = "C2H4O + O_rad <=> HO + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(7.48936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Warnatz [134] literature review""", + longDesc = +""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + O --> CH3CO + OH + +Converted to training reaction from rate rule: CO/H/NonDe;O_atom_triplet +""", +) + +entry( + index = 372, + label = "H + C2H4O <=> H2 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(17.6146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 10, + shortDesc = """Warnatz [134] literature review""", + longDesc = +""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + H --> CH3CO + H2 + +Converted to training reaction from rate rule: CO/H/NonDe;H_rad +""", +) + +entry( + index = 373, + label = "CH3_p23 + C2H4O <=> CH4b + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.99e-06,'cm^3/(mol*s)','*|/',2), n=5.64, Ea=(10.2926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1250,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + CH3 --> CH3CO + CH4 + +pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.671: Discussion on evaluated data + +CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction + +and all of the k values are relative to methyl recombination ... The preferred values +are based on a line constructed through the mean of the low temperature data and the +data of Liu and Laidler and Colket et al." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;C_methyl +""", +) + +entry( + index = 374, + label = "C3H5 + C2H4O <=> C3H6 + C2H3O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K')), + rank = 11, + shortDesc = """Loser et al. [135] bond strength-bond length method.""", + longDesc = +""" +[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. +CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 + +Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H2/Cd +""", +) + +entry( + index = 375, + label = "C2H3 + C2H4O <=> C2H4 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K')), + rank = 11, + shortDesc = """Scherzer et al. [136] bond energy-bond order method.""", + longDesc = +""" +[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. +CH3CHO + C2H3 --> CH3CO + C2H4 + +Converted to training reaction from rate rule: CO/H/NonDe;Cd_pri_rad +""", +) + +entry( + index = 376, + label = "OH_p23 + C2H4O <=> H2O + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), + rank = 6, + shortDesc = """Taylor et al. [127] Transition state theory.""", + longDesc = +""" +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. + +pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) + +Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol + +Certified by MRH on 6Aug2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O_pri_rad +""", +) + +entry( + index = 377, + label = "HO2_r3 + C2H4O <=> H2O2 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1200,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + HO2 --> CH3CO + H2O2 + +pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. + +Verified by Karma James + +pg.614-615: Discussion on evaluated data + +HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 + +cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A +factor of 5.0x10^-12 cm3/molecule/s." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O_rad/NonDeO +""", +) + +entry( + index = 378, + label = "H2O + O2 <=> HO2_r12 + OH_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """Mayer et al. [137] Bond energy-bond order.""", + longDesc = +""" +[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. +http://dx.doi.org/10.1021/j100853a066 + +H2O + O2 --> OH + HO2. +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;O2b +""", +) + +entry( + index = 379, + label = "H2O + O_rad <=> HO + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """Karach et al. [138] Transition state theory.""", + longDesc = +""" +[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;O_atom_triplet +""", +) + +entry( + index = 380, + label = "H + H2O <=> H2 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.52e+08,'cm^3/(mol*s)','*|/',1.6), n=1.6, Ea=(80.8349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Baulch et al. [95] literature review.""", + longDesc = +""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. + +NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 + +Verified by Karma James + +pg.504: Discussion on evaluated data + +H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature + +measurements and rate data of the reverse rxn combined with the equilibrium constant." +MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook + +has an E = 19.32 kcal/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: O_pri;H_rad +""", +) + +entry( + index = 381, + label = "H2O + CH3_r3 <=> CH4p + OH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.4,'cm^3/(mol*s)'), n=3.31, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Ma et al. [140] Transition state theory.""", + longDesc = +""" +[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;C_methyl +""", +) + +entry( + index = 382, + label = "H2O + C2H5 <=> C2H6 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. + +Verified by Karma James + +pg. 1177: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;C_rad/H2/Cs +""", +) + +entry( + index = 383, + label = "H2O + C2H3 <=> C2H4 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(484,'cm^3/(mol*s)','*|/',5), n=2.9, Ea=(62.1742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. + +Verified by Karma James + +pg. 1196: Discussion on evaluated data + +Recommended data based on expression for CH3+H2O=CH4+OH + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;Cd_pri_rad +""", +) + +entry( + index = 384, + label = "H2O + HCO_r3 <=> CH2O + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.36e+08,'cm^3/(mol*s)','*|/',5), n=1.35, Ea=(120.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [89] literature review.""", + longDesc = +""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;CO_pri_rad +""", +) + +entry( + index = 385, + label = "H2O + CH3O-2 <=> CH4O-2 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.348,'cm^3/(mol*s)'), n=3.8, Ea=(48.0742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper + +Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below + +Converted to training reaction from rate rule: O_pri;O_rad/NonDeC +""", +) + +entry( + index = 386, + label = "CH4O-2 + O_rad <=> HO + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(21.3227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), + rank = 10, + shortDesc = """Warnatz [134] literature review""", + longDesc = +""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + O --> CH3O + OH + +Converted to training reaction from rate rule: O/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 387, + label = "CH2 + CH4O-2 <=> CH3 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [90] literature review.""", + longDesc = +""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + CH2 --> CH3O + CH3 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. + +Verified by Karma James + +Data for Rate Expression 38,26 (pg. 493) + +Stated uncertainty factor is 3 + +Verified by MRH on 11Aug2009 + +Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;CH2_triplet +""", +) + +entry( + index = 388, + label = "CH4O-2 + CH3_r3 <=> CH4p + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00037,'cm^3/(mol*s)'), n=4.7, Ea=(24.1835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) + +Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 + +Converted to training reaction from rate rule: O/H/NonDeC;C_methyl +""", +) + +entry( + index = 389, + label = "CH4O-2 + C2H5 <=> C2H6 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [90] literature review.""", + longDesc = +""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H5 --> CH3O + C2H6 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known + +to be considerably less reactive than methyl. Author recommends the rate coefficient +expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed +trends in methyl vs. ethyl radical reactivity with hydrocarbons). +MRH 30-Aug-2009 + +//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 390, + label = "CH4O-2 + C3H7 <=> C3H8 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.5,'cm^3/(mol*s)','*|/',5), n=3.1, Ea=(43.2207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [91] literature review.""", + longDesc = +""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH3OH + iso-C3H7 --> CH3O + C3H8 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[91]. + +pg. 944: Discussion on evaluated data + +Entry 42,38 (b) + +No experimental data, at the time + +Recommended rate is based on C2H5+CH3OH=C2H6+CH3O + +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 391, + label = "CH4O-2 + C4H9-4 <=> iC4H10b + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1510,'cm^3/(mol*s)','*|/',10), n=1.8, Ea=(39.1622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [92] literature review.""", + longDesc = +""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH3OH + tert-C4H9 --> CH3O + iso-C4H10 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[92]. + +pg.44: Discussion on evaluated data + +Entry 44,38(b) + +Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O + +This is a typo: no t-C4H10 molecule exists (should be i-C4H10) +No experimental data, at the time + +Recommended rate is based on reverse rxn and equilibrium constant + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 392, + label = "C2H3 + CH4O-2 <=> C2H4 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [90] literature review.""", + longDesc = +""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H3 --> CH3O + C2H4 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 393, + label = "C2H + CH4O-2 <=> C2H2 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 10, + shortDesc = """Tsang [90] literature review.""", + longDesc = +""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H --> CH3O + C2H2 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. + +Verified by Karma James + +pg. 490: Discussion on evaluated data + +Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient + +expression based on measurements of C2H+CH4 and C2H+C2H6 rxns +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;Ct_rad +""", +) + +entry( + index = 394, + label = "OH_p23 + CH4O-2 <=> H2O + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) + +Verified by Greg Magoon (cf. reverse, #258, above) + +Converted to training reaction from rate rule: O/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 395, + label = "H2O2 + C4H9O <=> C4H10O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(3.138,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 18.8 19.62 17.57 +Enthalpy: 14.25 14.66 13.70 + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H2\Cs|Cs#O +""", +) + +entry( + index = 396, + label = "H2O2 + C4H9O-2 <=> C4H10O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(5.98312,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 14.64 15.47 14.72 +Enthalpy: 11.05 12.41 10.11 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs|O/Cs +""", +) + +entry( + index = 397, + label = "H2O2 + C4H9O-3 <=> C4H10O-3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 15.43 16.37 16.33 +Enthalpy: 13.53 14.02 11.48 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs/Cs\H2\O +""", +) + +entry( + index = 398, + label = "H2O2 + C4H9O-4 <=> C4H10O-4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 12.62 13.23 11.74 +Enthalpy: 8.35 8.63 7.17 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs|H2|Cs/O +""", +) + +entry( + index = 399, + label = "H2O2 + C4H9O-5 <=> C4H10O-5 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H2\Cs|Cs|O +""", +) + +entry( + index = 400, + label = "H2O2 + C4H9O-6 <=> C4H10O-6 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-1.71544,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H\Cs\O/Cs +""", +) + +entry( + index = 401, + label = "H2O2 + C4H9O-7 <=> C4H10O-7 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/O/Cs/Cs\Cs +""", +) + +entry( + index = 402, + label = "H2O2 + C4H9O-12 <=> C4H10O-12 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 403, + label = "H2O2 + C4H9O-9 <=> C4H10O-9 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\Cs2\O +""", +) + +entry( + index = 404, + label = "HO2_r3 + HO2_r12 <=> H2O2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", + longDesc = +""" +Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO +""", +) + +entry( + index = 405, + label = "CH2O + C4H7 <=> C4H8 + HCO_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1226,'cm^3/(mol*s)'), n=3.95, Ea=(51.1285,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/o HR corrections +CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 + +Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies +were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling +correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. +110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. +The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The +electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. +The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. + +There are no rate coefficients for this reaction in the literature (based on MRH's limited search). + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. + + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. + +Converted to training reaction from rate rule: CO_pri;C_rad/H2/Cd\Cs_Cd\H2 +""", +) + +entry( + index = 406, + label = "C4H9O-10 + C3H8 <=> C4H10O-10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(29.8373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\H3/Cs\H3;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 407, + label = "C4H10O-11 + C3H7 <=> C3H8 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(20.4598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H/Cs\H3/Cs\H3 +""", +) + +entry( + index = 408, + label = "C4H9O-12 + C4H8 <=> C4H10O-12 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 409, + label = "C4H9O-10 + C4H8 <=> C4H10O-10 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(6.10864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 410, + label = "C4H9O-11 + C4H8 <=> C4H10O-11 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(15.3134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/H/Cs\H\Cs2/O +""", +) + +entry( + index = 411, + label = "C4H8 + C4H9O-13 <=> C4H10O-13 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 412, + label = "C4H9O-12 + C3H6 <=> C4H10O-12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is +in good agreement with this expression (within 10% over most of the valid temperature range). + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 413, + label = "C4H9O-10 + C3H6 <=> C4H10O-10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(13.3051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster +by as much as 10x over of the valid temperature range. + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 414, + label = "C4H9O-11 + C3H6 <=> C4H10O-11 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(15.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H\Cs2/O +""", +) + +entry( + index = 415, + label = "C3H6 + C4H9O-13 <=> C4H10O-13 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 416, + label = "C4H9O-12 + C2H6 <=> C4H10O-12 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster +by 10-100x over of the valid temperature range. + +Converted to training reaction from rate rule: C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 417, + label = "C4H10O-10 + C2H5 <=> C2H6 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 1.6 over the valid temperature range). + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H2/Cs\H3 +""", +) + +entry( + index = 418, + label = "C4H10O-11 + C2H5 <=> C2H6 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3 +""", +) + +entry( + index = 419, + label = "C4H9O-13 + C2H6 <=> C4H10O-13 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(18.4854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 420, + label = "C2H3 + C4H10O-10 <=> C2H4 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x +over the valid temperature range. + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 421, + label = "C3H8O + C3H5-2 <=> C3H6-2 + C3H7O", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cs\H2\Cs|O;Cd_Cd\H2_rad/Cs +""", +) + +entry( + index = 422, + label = "C4H10O-11 + C3H5-2 <=> C3H6-2 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(5.48104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;Cd_Cd\H2_rad/Cs +""", +) + +entry( + index = 423, + label = "C4H9O-12 + C3H6O <=> C4H10O-12 + C3H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(14.1838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/CO\H/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 424, + label = "C4H10O-10 + C3H5O <=> C3H6O + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(40.4174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H/CO\H/Cs\H3 +""", +) + +entry( + index = 425, + label = "C4H10O-11 + C3H5O <=> C3H6O + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(33.1373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H/CO\H/Cs\H3 +""", +) + +entry( + index = 426, + label = "H + C4H8O <=> H2 + C4H7O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/H (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H/Cs2CO;H_rad +""", +) + +entry( + index = 427, + label = "C4H8 + C3H5O-2 <=> C3H6O-2 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(72.2118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs +""", +) + +entry( + index = 428, + label = "HO2_r3 + C3H6 <=> H2O2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM due to lack of better value ref rate rule 525""", + longDesc = +""" +This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: C/H3/Cd;O_rad/NonDeO +""", +) + +entry( + index = 429, + label = "HO2_r3 + C4H8-2 <=> H2O2 + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO +""", +) + +entry( + index = 430, + label = "H2O2 + C3H5-2 <=> C3H6-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM due to lack of better value ref rate rule 527""", + longDesc = +""" +This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: H2O2;Cd_rad/NonDeC +""", +) + +entry( + index = 431, + label = "H2O2 + C4H7-3 <=> C4H8-3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +Converted to training reaction from rate rule: H2O2;Cd_Cd\H\Cs_rad/Cs +""", +) + +entry( + index = 432, + label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM due to lack of better value ref rate rule 529""", + longDesc = +""" +This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +NY added CS to the definition of 'C/H2/OneDeC'. This rule could be over-generalizing now. Be sure to double check +this when doing training reaction conversions. + +Converted to training reaction from rate rule: C/H2/OneDeC;O_rad/NonDeO +""", +) + +entry( + index = 433, + label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeO +""", +) + +entry( + index = 434, + label = "H2O2 + C2H3 <=> C2H4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM due to lack of better value ref rate rule 531""", + longDesc = +""" +This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: H2O2;Cd_pri_rad +""", +) + +entry( + index = 435, + label = "H2O2 + C4H7-5 <=> C4H8-5 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +Converted to training reaction from rate rule: H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad +""", +) + +entry( + index = 436, + label = "CH4b + C2 <=> C2H-2 + CH3_p23", + degeneracy = 8.0, + kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)','+|-',1.6e+12), n=0, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(294,'K'), Tmax=(376,'K')), + rank = 10, + shortDesc = """Matsugi et al 10.1021/jp1012494""", + longDesc = +""" +For CH4 + C2 = CH3 + C2H + +J. Phys. Chem. A 2010, 114, 4580-4585 +http://dx.doi.org/10.1021/jp1012494 + +Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. +Akira Matsugi, Kohsuke Suma, and Akira Miyoshi + +It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated +rates are plotted but the expression is not reported. + + k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 +which gives + A = 6e13+-1.3e13 cm3/mole/s + n = 0 + Ea = 1.05+-0.12 kcal/mol +The degeneracy of this reaction is 8 though, so per-site A is: + A = 7.5e12+-1.6e12 + +(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) + +Converted to training reaction from rate rule: C_methane;C2b +""", +) + +entry( + index = 437, + label = "H2O2 + C3H5O-2 <=> C3H6O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* +Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;O_rad/Cd\H_Cd\H\Cs +""", +) + +entry( + index = 438, + label = "H2O2 + C2H3O-3 <=> C2H4O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 534.""", + longDesc = +""" +Rxn family nodes: H2O2 + O_rad/OneDeC + +The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) +by analogy: HOOH + *O-C=R. Discussed with MRH. + +Converted to training reaction from rate rule: H2O2;O_rad/OneDe +""", +) + +entry( + index = 439, + label = "H2O2 + CH3O2 <=> CH4O2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* +Rxn family nodes: H2O2 + OOCH3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;OOC +""", +) + +entry( + index = 440, + label = "C4H8-4 + CH3O2 <=> CH4O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 + +This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics +(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). +The original mechanism had an estimate that was much faster than these new calculations (the RMG old +k(T) was 50-100x faster than these calculations between 800-1000 K). + +MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: + CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor + OOCH3: -CH3 rotor + TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 + HOOCH3: -CH3 and -OCH3 rotor + CH3CHCH=CH2: -CH3 and -CH=CH2 rotor +External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An +asymmetric Eckart tunneling correction was used. + +The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. +MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. + +NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor +of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, +this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; +his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of +1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, +this calculation is in reasonable agreement with the literature. + +Converted to training reaction from rate rule: C/H2/Cd\H_Cd\H2/Cs\H3;OOC +""", +) + +entry( + index = 441, + label = "H2O2 + C3H5 <=> C3H6 + HO2_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0702,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(45.773,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", + longDesc = +""" +MHS CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cd\H_Cd\H2 +""", +) + +entry( + index = 442, + label = "HO2_r3 + C4H8O-3 <=> H2O2 + C4H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(3.38904,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", + longDesc = +""" +MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) +Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +Converted to training reaction from rate rule: CO/H/Cs\Cs|Cs;O_rad/NonDeO +""", +) + +entry( + index = 443, + label = "OH_p23 + C7H8 <=> H2O + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """Tully et al. experimental data (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad +""", +) + +entry( + index = 444, + label = "HO2_r3 + C7H8 <=> H2O2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO +""", +) + +entry( + index = 445, + label = "HO2_r3 + C8H10 <=> H2O2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.66e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO +""", +) + +entry( + index = 446, + label = "HO2_r3 + C9H12 <=> H2O2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO +""", +) + +entry( + index = 447, + label = "C7H8 + O2 <=> HO2_r12 + C7H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), + rank = 6, + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;O2b +""", +) + +entry( + index = 448, + label = "C8H10 + O2 <=> HO2_r12 + C8H9", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), + rank = 11, + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;O2b +""", +) + +entry( + index = 449, + label = "C9H12 + O2 <=> HO2_r12 + C9H11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), + rank = 11, + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;O2b +""", +) + +entry( + index = 450, + label = "C2H6O2 + C3H7 <=> C3H8 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ]Assumed to be same as for ROOH_sec""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 451, + label = "C3H8O2 + C3H7 <=> C3H8 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC +""", +) + +entry( + index = 452, + label = "C2H6O2 + C2H5 <=> C2H6 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs +""", +) + +entry( + index = 453, + label = "C3H8O2 + C2H5 <=> C2H6 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs +""", +) + +entry( + index = 454, + label = "C3H7O2-2 + C2H6O2 <=> C3H8O2-2 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs +""", +) + +entry( + index = 455, + label = "C3H7O2-2 + C3H8O2 <=> C3H8O2-2 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs +""", +) + +entry( + index = 456, + label = "C2H6O2 + C2H3O <=> C2H4O + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe +""", +) + +entry( + index = 457, + label = "C3H8O2 + C2H3O <=> C2H4O + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe +""", +) + +entry( + index = 458, + label = "C2H6O2 + C3H5O <=> C3H6O + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs +""", +) + +entry( + index = 459, + label = "C3H8O2 + C3H5O <=> C3H6O + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ] Assumed to be same as for C_rad/H2/CO""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs +""", +) + +entry( + index = 460, + label = "C2H6O2 + C2H3O-2 <=> CH3CHO_r1 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 11, + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO +""", +) + +entry( + index = 461, + label = "C3H8O2 + C2H3O-2 <=> CH3CHO_r1 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), + rank = 6, + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO +""", +) + +entry( + index = 462, + label = "C2H5S + C2H4S <=> C2H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.36e-10,'cm^3/(mol*s)'), n=4.56, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CAC CBS-QB3 calc, 1dhr""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 463, + label = "C2H5 + C2H4S <=> C2H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.377,'cm^3/(mol*s)'), n=3.63, Ea=(77.4877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CAC CBS-QB3 calc, 1dhr""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 464, + label = "SH + C3H6S <=> H2S_r + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(192.2,'cm^3/(mol*s)'), n=3.34, Ea=(-1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CAC CBS-QB3 1dhr""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad +""", +) + +entry( + index = 465, + label = "CH3_r3 + C3H6S <=> CH4p + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(24.2,'cm^3/(mol*s)'), n=3.35, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CAC CBS-QB3 1dhr""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad +""", +) + +entry( + index = 466, + label = "C3H6S-2 + CH3S <=> CH3SH_r1 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0376,'cm^3/(mol*s)'), n=4.57, Ea=(16.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """CAC CBS-QB3, HO approx""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC +""", +) + +entry( + index = 467, + label = "H + CH4O <=> H2_p + CH3O_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1353,'cm^3/(mol*s)'), n=3.2, Ea=(14.6022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", + longDesc = +""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) + +divided original rate expression by 3 to get rate expression per H atom. + +Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) + +Converted to training reaction from rate rule: C/H3/O;H_rad +""", +) + +entry( + index = 468, + label = "C4H10O-10 + C3H7 <=> C3H8 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(17.8657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 3.5 over the valid temperature range). + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H/Cs\H3/Cs\H3 +""", +) + +entry( + index = 469, + label = "CHS + CH3SH_r1 <=> CH2S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(395,'cm^3/(mol*s)'), n=3.17, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 470, + label = "CH2S + CH3_r3 <=> CH4p + CHS_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(166400,'cm^3/(mol*s)'), n=2.3, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_methyl +""", +) + +entry( + index = 471, + label = "OH + H2S_r <=> H2O_p + SH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.26e+08,'cm^3/(mol*s)'), n=1.71, Ea=(-2.80328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;O_pri_rad +""", +) + +entry( + index = 472, + label = "OH + CH3SH_r1 <=> H2O_p + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.41, Ea=(-17.531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 473, + label = "CH3SH_r1 + CH3O-2 <=> CH4O-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC +""", +) + +entry( + index = 474, + label = "H2S_r + CH3O-2 <=> CH4O-2 + SH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.44, Ea=(4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;O_rad/NonDeC +""", +) + +entry( + index = 475, + label = "C2H5S + C2H4O <=> C2H6S + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS +""", +) + +entry( + index = 476, + label = "C2H6OS + CH3_r3 <=> CH4p + C2H5OS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.512,'cm^3/(mol*s)'), n=3.74, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """CAC calculation CBS-QB3 1dhr""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CsOS;Cs_rad +""", +) + +entry( + index = 477, + label = "CH2OS + CH3_r3 <=> CH4p + CHOS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.34,'cm^3/(mol*s)'), n=3.51, Ea=(-3.5564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CO;Cs_rad +""", +) + +entry( + index = 478, + label = "SH + C2H6OS <=> H2S + C2H5OS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(111000,'cm^3/(mol*s)'), n=2.47, Ea=(24.9366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad +""", +) + +entry( + index = 479, + label = "SH + C2H4O <=> H2S + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11900,'cm^3/(mol*s)'), n=2.9, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad +""", +) + +entry( + index = 480, + label = "SH + C2H4O-2 <=> H2S + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.42, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad +""", +) + +entry( + index = 481, + label = "C2H4O-2 + CH3S <=> CH3SH_r1 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.95e-06,'cm^3/(mol*s)'), n=5.63, Ea=(49.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +""" +Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC +""", +) + +entry( + index = 482, + label = "NH2_p23 + C2H6 <=> NH3_r + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5.52e+06,'cm^3/(mol*s)'), n=1.94, Ea=(21.1707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction from rate rule: C_pri;NH2_rad +""", +) + +entry( + index = 483, + label = "CH3_p23 + C7H12 <=> CH4b + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.1016,'cm^3/(mol*s)'), n=4.24, Ea=(55.1451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl +""", +) + +entry( + index = 484, + label = "NH2_p23 + C3H8 <=> NH3_r + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(23.6919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + longDesc = +""" +Converted to training reaction from rate rule: C_sec;NH2_rad +""", +) + +entry( + index = 485, + label = "C2H5 + C7H12 <=> C2H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.01176,'cm^3/(mol*s)'), n=4.24, Ea=(38.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs +""", +) + +entry( + index = 486, + label = "NH2_p23 + iC4H10b <=> NH3_r + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(24.7312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + longDesc = +""" +Converted to training reaction from rate rule: C_ter;NH2_rad +""", +) + +entry( + index = 487, + label = "C3H7 + C7H12 <=> C3H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.01768,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC +""", +) + +entry( + index = 488, + label = "H + NH3_r <=> H2 + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(48.8667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction from rate rule: N3s_H;H_rad +""", +) + +entry( + index = 489, + label = "C4H9-4 + C7H12 <=> iC4H10b + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.24, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 +""", +) + +entry( + index = 490, + label = "NH3_r + O_rad <=> HO + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction from rate rule: N3s_H;O_atom_triplet +""", +) + +entry( + index = 491, + label = "C3H5 + C7H12 <=> C3H6 + C7H11", + degeneracy = 16.0, + kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.24, Ea=(92.4246,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd +""", +) + +entry( + index = 492, + label = "OH_p23 + NH3_r <=> H2O + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction from rate rule: N3s_H;O_pri_rad +""", +) + +entry( + index = 493, + label = "C4H7-4 + C7H12 <=> C4H8-4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.04536,'cm^3/(mol*s)'), n=4.24, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs +""", +) + +entry( + index = 494, + label = "CH3_p23 + NH3_r <=> CH4b + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.43e+06,'cm^3/(mol*s)'), n=1.87, Ea=(86.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction from rate rule: N3s_H;C_methyl +""", +) + +entry( + index = 495, + label = "C5H9-5 + C7H12 <=> C5H10-3 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.007048,'cm^3/(mol*s)'), n=4.24, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 +""", +) + +entry( + index = 496, + label = "C5H7-2 + C7H12 <=> C5H8-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.24, Ea=(118.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd +""", +) + +entry( + index = 497, + label = "C6H9 + C7H12 <=> C6H10 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.007688,'cm^3/(mol*s)'), n=4.24, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs +""", +) + +entry( + index = 498, + label = "C3H3-2 + C7H12 <=> C3H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.24, Ea=(87.4038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct +""", +) + +entry( + index = 499, + label = "C4H5-5 + C7H12 <=> C4H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.01088,'cm^3/(mol*s)'), n=4.24, Ea=(74.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs +""", +) + +entry( + index = 500, + label = "C5H7-3 + C7H12 <=> C5H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.004392,'cm^3/(mol*s)'), n=4.24, Ea=(72.425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 +""", +) + +entry( + index = 501, + label = "C5H3 + C7H12 <=> C5H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.04616,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt +""", +) + +entry( + index = 502, + label = "C6H5-2 + C7H12 <=> C6H6-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.001288,'cm^3/(mol*s)'), n=4.24, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs +""", +) + +entry( + index = 503, + label = "C7H7 + C7H12 <=> C7H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.0984,'cm^3/(mol*s)'), n=4.24, Ea=(81.5964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb +""", +) + +entry( + index = 504, + label = "C8H9 + C7H12 <=> C8H10 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.02888,'cm^3/(mol*s)'), n=4.24, Ea=(70.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs +""", +) + +entry( + index = 505, + label = "C9H11 + C7H12 <=> C9H12 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.0007816,'cm^3/(mol*s)'), n=4.24, Ea=(72.2577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 +""", +) + +entry( + index = 506, + label = "C2H3 + C7H12 <=> C2H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.24, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad +""", +) + +entry( + index = 507, + label = "C3H5-2 + C7H12 <=> C3H6-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.05376,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC +""", +) + +entry( + index = 508, + label = "C4H5-3 + C7H12 <=> C4H6-4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.04512,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd +""", +) + +entry( + index = 509, + label = "C6H5 + C7H12 <=> C6H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.1136,'cm^3/(mol*s)'), n=4.24, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad +""", +) + +entry( + index = 510, + label = "C4H3 + C7H12 <=> C4H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct +""", +) + +entry( + index = 511, + label = "CH3_p23 + C7H12-2 <=> CH4b + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0366,'cm^3/(mol*s)'), n=4.24, Ea=(77.8642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl +""", +) + +entry( + index = 512, + label = "C2H5 + C7H12-2 <=> C2H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.24, Ea=(61.1701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs +""", +) + +entry( + index = 513, + label = "C3H7 + C7H12-2 <=> C3H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.24, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC +""", +) + +entry( + index = 514, + label = "C4H9-4 + C7H12-2 <=> iC4H10b + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.24, Ea=(45.6893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 +""", +) + +entry( + index = 515, + label = "C3H5 + C7H12-2 <=> C3H6 + C7H11-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.24, Ea=(115.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd +""", +) + +entry( + index = 516, + label = "C4H7-4 + C7H12-2 <=> C4H8-4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.24, Ea=(103.261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs +""", +) + +entry( + index = 517, + label = "C5H9-5 + C7H12-2 <=> C5H10-3 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.24, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 +""", +) + +entry( + index = 518, + label = "C5H7-2 + C7H12-2 <=> C5H8-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.24, Ea=(141.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd +""", +) + +entry( + index = 519, + label = "C6H9 + C7H12-2 <=> C6H10 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00099,'cm^3/(mol*s)'), n=4.24, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs +""", +) + +entry( + index = 520, + label = "C3H3-2 + C7H12-2 <=> C3H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.24, Ea=(110.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct +""", +) + +entry( + index = 521, + label = "C4H5-5 + C7H12-2 <=> C4H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.24, Ea=(97.278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs +""", +) + +entry( + index = 522, + label = "C5H7-3 + C7H12-2 <=> C5H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.24, Ea=(95.1442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 +""", +) + +entry( + index = 523, + label = "C5H3 + C7H12-2 <=> C5H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt +""", +) + +entry( + index = 524, + label = "C6H5-2 + C7H12-2 <=> C6H6-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001664,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs +""", +) + +entry( + index = 525, + label = "C7H7 + C7H12-2 <=> C7H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.24, Ea=(104.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb +""", +) + +entry( + index = 526, + label = "C8H9 + C7H12-2 <=> C8H10 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0054,'cm^3/(mol*s)'), n=4.24, Ea=(93.3701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs +""", +) + +entry( + index = 527, + label = "C9H11 + C7H12-2 <=> C9H12 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001104,'cm^3/(mol*s)'), n=4.24, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 +""", +) + +entry( + index = 528, + label = "C2H3 + C7H12-2 <=> C2H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0344,'cm^3/(mol*s)'), n=4.24, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad +""", +) + +entry( + index = 529, + label = "C3H5-2 + C7H12-2 <=> C3H6-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.24, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC +""", +) + +entry( + index = 530, + label = "C4H5-3 + C7H12-2 <=> C4H6-4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd +""", +) + +entry( + index = 531, + label = "C6H5 + C7H12-2 <=> C6H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.041,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad +""", +) + +entry( + index = 532, + label = "C4H3 + C7H12-2 <=> C4H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct +""", +) + +entry( + index = 533, + label = "CH3_p23 + C7H12-3 <=> CH4b + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01452,'cm^3/(mol*s)'), n=4.24, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl +""", +) + +entry( + index = 534, + label = "C2H5 + C7H12-3 <=> C2H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.24, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs +""", +) + +entry( + index = 535, + label = "C3H7 + C7H12-3 <=> C3H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00254,'cm^3/(mol*s)'), n=4.24, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC +""", +) + +entry( + index = 536, + label = "C4H9-4 + C7H12-3 <=> iC4H10b + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000756,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 +""", +) + +entry( + index = 537, + label = "C3H5 + C7H12-3 <=> C3H6 + C7H11-3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd +""", +) + +entry( + index = 538, + label = "C4H7-4 + C7H12-3 <=> C4H8-4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.24, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs +""", +) + +entry( + index = 539, + label = "C5H9-5 + C7H12-3 <=> C5H10-3 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 +""", +) + +entry( + index = 540, + label = "C5H7-2 + C7H12-3 <=> C5H8-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.24, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd +""", +) + +entry( + index = 541, + label = "C6H9 + C7H12-3 <=> C6H10 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0011,'cm^3/(mol*s)'), n=4.24, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs +""", +) + +entry( + index = 542, + label = "C3H3-2 + C7H12-3 <=> C3H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.24, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct +""", +) + +entry( + index = 543, + label = "C4H5-5 + C7H12-3 <=> C4H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001558,'cm^3/(mol*s)'), n=4.24, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs +""", +) + +entry( + index = 544, + label = "C5H7-3 + C7H12-3 <=> C5H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 +""", +) + +entry( + index = 545, + label = "C5H3 + C7H12-3 <=> C5H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00662,'cm^3/(mol*s)'), n=4.24, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt +""", +) + +entry( + index = 546, + label = "C6H5-2 + C7H12-3 <=> C6H6-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000185,'cm^3/(mol*s)'), n=4.24, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs +""", +) + +entry( + index = 547, + label = "C7H7 + C7H12-3 <=> C7H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb +""", +) + +entry( + index = 548, + label = "C8H9 + C7H12-3 <=> C8H10 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00412,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs +""", +) + +entry( + index = 549, + label = "C9H11 + C7H12-3 <=> C9H12 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.24, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 +""", +) + +entry( + index = 550, + label = "C2H3 + C7H12-3 <=> C2H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01368,'cm^3/(mol*s)'), n=4.24, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad +""", +) + +entry( + index = 551, + label = "C3H5-2 + C7H12-3 <=> C3H6-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0077,'cm^3/(mol*s)'), n=4.24, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC +""", +) + +entry( + index = 552, + label = "C4H5-3 + C7H12-3 <=> C4H6-4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd +""", +) + +entry( + index = 553, + label = "C6H5 + C7H12-3 <=> C6H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad +""", +) + +entry( + index = 554, + label = "C4H3 + C7H12-3 <=> C4H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001386,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct +""", +) + +entry( + index = 555, + label = "CH3_p23 + C8H14 <=> CH4b + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.24, Ea=(28.8278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl +""", +) + +entry( + index = 556, + label = "C2H5 + C8H14 <=> C2H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs +""", +) + +entry( + index = 557, + label = "C3H7 + C8H14 <=> C3H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.24, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC +""", +) + +entry( + index = 558, + label = "C4H9-4 + C8H14 <=> iC4H10b + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000298,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 +""", +) + +entry( + index = 559, + label = "C3H5 + C8H14 <=> C3H6 + C8H13", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.24, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd +""", +) + +entry( + index = 560, + label = "C4H7-4 + C8H14 <=> C4H8-4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.24, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs +""", +) + +entry( + index = 561, + label = "C5H9-5 + C8H14 <=> C5H10-3 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.24, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 +""", +) + +entry( + index = 562, + label = "C5H7-2 + C8H14 <=> C5H8-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.24, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd +""", +) + +entry( + index = 563, + label = "C6H9 + C8H14 <=> C6H10 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.24, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs +""", +) + +entry( + index = 564, + label = "C3H3-2 + C8H14 <=> C3H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct +""", +) + +entry( + index = 565, + label = "C4H5-5 + C8H14 <=> C4H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000742,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs +""", +) + +entry( + index = 566, + label = "C5H7-3 + C8H14 <=> C5H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000226,'cm^3/(mol*s)'), n=4.24, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 +""", +) + +entry( + index = 567, + label = "C5H3 + C8H14 <=> C5H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt +""", +) + +entry( + index = 568, + label = "C6H5-2 + C8H14 <=> C6H6-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.06e-05,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs +""", +) + +entry( + index = 569, + label = "C7H7 + C8H14 <=> C7H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00892,'cm^3/(mol*s)'), n=4.24, Ea=(55.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb +""", +) + +entry( + index = 570, + label = "C8H9 + C8H14 <=> C8H10 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001966,'cm^3/(mol*s)'), n=4.24, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs +""", +) + +entry( + index = 571, + label = "C9H11 + C8H14 <=> C9H12 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.02e-05,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 +""", +) + +entry( + index = 572, + label = "C2H3 + C8H14 <=> C2H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.24, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad +""", +) + +entry( + index = 573, + label = "C3H5-2 + C8H14 <=> C3H6-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00532,'cm^3/(mol*s)'), n=4.24, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC +""", +) + +entry( + index = 574, + label = "C4H5-3 + C8H14 <=> C4H6-4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.24, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd +""", +) + +entry( + index = 575, + label = "C6H5 + C8H14 <=> C6H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0149,'cm^3/(mol*s)'), n=4.24, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad +""", +) + +entry( + index = 576, + label = "C4H3 + C8H14 <=> C4H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.24, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct +""", +) + +entry( + index = 577, + label = "CH3_p23 + C9H16 <=> CH4b + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0416,'cm^3/(mol*s)'), n=4.24, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl +""", +) + +entry( + index = 578, + label = "C2H5 + C9H16 <=> C2H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00484,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs +""", +) + +entry( + index = 579, + label = "C3H7 + C9H16 <=> C3H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00728,'cm^3/(mol*s)'), n=4.24, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC +""", +) + +entry( + index = 580, + label = "C4H9-4 + C9H16 <=> iC4H10b + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.002172,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 +""", +) + +entry( + index = 581, + label = "C3H5 + C9H16 <=> C3H6 + C9H15", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.24, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd +""", +) + +entry( + index = 582, + label = "C4H7-4 + C9H16 <=> C4H8-4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs +""", +) + +entry( + index = 583, + label = "C5H9-5 + C9H16 <=> C5H10-3 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.002896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 +""", +) + +entry( + index = 584, + label = "C5H7-2 + C9H16 <=> C5H8-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.24, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd +""", +) + +entry( + index = 585, + label = "C6H9 + C9H16 <=> C6H10 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.003156,'cm^3/(mol*s)'), n=4.24, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs +""", +) + +entry( + index = 586, + label = "C3H3-2 + C9H16 <=> C3H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01888,'cm^3/(mol*s)'), n=4.24, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct +""", +) + +entry( + index = 587, + label = "C4H5-5 + C9H16 <=> C4H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.24, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs +""", +) + +entry( + index = 588, + label = "C5H7-3 + C9H16 <=> C5H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.001804,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 +""", +) + +entry( + index = 589, + label = "C5H3 + C9H16 <=> C5H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01896,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt +""", +) + +entry( + index = 590, + label = "C6H5-2 + C9H16 <=> C6H6-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs +""", +) + +entry( + index = 591, + label = "C7H7 + C9H16 <=> C7H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb +""", +) + +entry( + index = 592, + label = "C8H9 + C9H16 <=> C8H10 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.24, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs +""", +) + +entry( + index = 593, + label = "C9H11 + C9H16 <=> C9H12 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0003212,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 +""", +) + +entry( + index = 594, + label = "C2H3 + C9H16 <=> C2H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03924,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad +""", +) + +entry( + index = 595, + label = "C3H5-2 + C9H16 <=> C3H6-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02208,'cm^3/(mol*s)'), n=4.24, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC +""", +) + +entry( + index = 596, + label = "C4H5-3 + C9H16 <=> C4H6-4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01852,'cm^3/(mol*s)'), n=4.24, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd +""", +) + +entry( + index = 597, + label = "C6H5 + C9H16 <=> C6H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.24, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad +""", +) + +entry( + index = 598, + label = "C4H3 + C9H16 <=> C4H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.003976,'cm^3/(mol*s)'), n=4.24, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct +""", +) + +entry( + index = 599, + label = "CH3_p23 + C9H16-2 <=> CH4b + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0302,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl +""", +) + +entry( + index = 600, + label = "C2H5 + C9H16-2 <=> C2H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs +""", +) + +entry( + index = 601, + label = "C3H7 + C9H16-2 <=> C3H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00526,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC +""", +) + +entry( + index = 602, + label = "C4H9-4 + C9H16-2 <=> iC4H10b + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 +""", +) + +entry( + index = 603, + label = "C3H5 + C9H16-2 <=> C3H6 + C9H15-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.24, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd +""", +) + +entry( + index = 604, + label = "C4H7-4 + C9H16-2 <=> C4H8-4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs +""", +) + +entry( + index = 605, + label = "C5H9-5 + C9H16-2 <=> C5H10-3 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 +""", +) + +entry( + index = 606, + label = "C5H7-2 + C9H16-2 <=> C5H8-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd +""", +) + +entry( + index = 607, + label = "C6H9 + C9H16-2 <=> C6H10 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs +""", +) + +entry( + index = 608, + label = "C3H3-2 + C9H16-2 <=> C3H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0137,'cm^3/(mol*s)'), n=4.24, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct +""", +) + +entry( + index = 609, + label = "C4H5-5 + C9H16-2 <=> C4H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.24, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs +""", +) + +entry( + index = 610, + label = "C5H7-3 + C9H16-2 <=> C5H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001308,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 +""", +) + +entry( + index = 611, + label = "C5H3 + C9H16-2 <=> C5H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01376,'cm^3/(mol*s)'), n=4.24, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt +""", +) + +entry( + index = 612, + label = "C6H5-2 + C9H16-2 <=> C6H6-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.24, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs +""", +) + +entry( + index = 613, + label = "C7H7 + C9H16-2 <=> C7H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb +""", +) + +entry( + index = 614, + label = "C8H9 + C9H16-2 <=> C8H10 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0086,'cm^3/(mol*s)'), n=4.24, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs +""", +) + +entry( + index = 615, + label = "C9H11 + C9H16-2 <=> C9H12 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.24, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 +""", +) + +entry( + index = 616, + label = "C2H3 + C9H16-2 <=> C2H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0284,'cm^3/(mol*s)'), n=4.24, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad +""", +) + +entry( + index = 617, + label = "C3H5-2 + C9H16-2 <=> C3H6-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.016,'cm^3/(mol*s)'), n=4.24, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC +""", +) + +entry( + index = 618, + label = "C4H5-3 + C9H16-2 <=> C4H6-4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01344,'cm^3/(mol*s)'), n=4.24, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd +""", +) + +entry( + index = 619, + label = "C6H5 + C9H16-2 <=> C6H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.24, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad +""", +) + +entry( + index = 620, + label = "C4H3 + C9H16-2 <=> C4H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct +""", +) + +entry( + index = 621, + label = "H + NH3_r <=> H2 + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.89e+06,'cm^3/(mol*s)'), n=2.23036, Ea=(10407,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = """HEAT""", + longDesc = +""" +T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 +calculations done at the HEAT-456QP level of theory +""", +) + +entry( + index = 622, + label = "OH_p23 + NH3_r <=> H2O + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;O_pri_rad +""", +) + +entry( + index = 623, + label = "NH3_r + O_rad <=> HO + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;O_atom_triplet +""", +) + +entry( + index = 624, + label = "H + NH2_r12 <=> H2 + NH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", +) + +entry( + index = 625, + label = "NH2_r12 + O_rad <=> HO + NH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", +) + +entry( + index = 626, + label = "OH_p23 + NH2_r12 <=> H2O + NH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", +) + +entry( + index = 627, + label = "NH2_r12 + NH2_r3 <=> NH3_p23 + NH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;NH2_rad +""", +) + +entry( + index = 628, + label = "NH2_r12 + CH3_r3 <=> CH4p + NH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(60.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;C_methyl +""", +) + +entry( + index = 629, + label = "NH2_r3 + CH3 <=> NH3_p23 + CH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: CH3_rad_H;NH2_rad +""", +) + +entry( + index = 630, + label = "HO + N <=> HN + O_rad", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.4e+12,'cm^3/(mol*s)'), n=0.1, Ea=(88.9518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: OH_rad_H;N_atom_quartet +""", +) + +entry( + index = 631, + label = "HN + NH2_r3 <=> NH3_p23 + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(101.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;NH2_rad +""", +) + +entry( + index = 632, + label = "OH + HN <=> H2O_p + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;O_pri_rad +""", +) + +entry( + index = 633, + label = "H + HN <=> H2_p + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;H_rad +""", +) + +entry( + index = 634, + label = "HN + O_rad <=> HO + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;O_atom_triplet +""", +) + +entry( + index = 635, + label = "HN + CH3_r3 <=> CH4p + N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;C_methyl +""", +) + +entry( + index = 636, + label = "H + H2N2 <=> H2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;H_rad +""", +) + +entry( + index = 637, + label = "H2N2 + O_rad <=> HO + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 638, + label = "OH + H2N2 <=> H2O_p + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 639, + label = "NH2_r3 + H2N2 <=> NH3_p23 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;NH2_rad +""", +) + +entry( + index = 640, + label = "H2N2 + CH3_r3 <=> CH4p + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.4265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;C_methyl +""", +) + +entry( + index = 641, + label = "NH_r3 + H2N2 <=> NH2_r12 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;NH_triplet +""", +) + +entry( + index = 642, + label = "OH + N2H3_r12 <=> H2O_p + H2NN(S)_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 643, + label = "N2H3_r12 + CH3_r3 <=> CH4p + H2NN(S)_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;C_methyl +""", +) + +entry( + index = 644, + label = "NH2_r3 + N2H3_r12 <=> NH3_p23 + H2NN(S)_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;NH2_rad +""", +) + +entry( + index = 645, + label = "H + N2H4_r12 <=> H2_p + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.84e+09,'cm^3/(mol*s)'), n=1.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;H_rad +""", +) + +entry( + index = 646, + label = "N2H4_r12 + O_rad <=> HO + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_atom_triplet +""", +) + +entry( + index = 647, + label = "OH_p23 + N2H4_r12 <=> H2O + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=2, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_pri_rad +""", +) + +entry( + index = 648, + label = "CH3_p23 + N2H4_r12 <=> CH4b + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.87, Ea=(22.3007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;C_methyl +""", +) + +entry( + index = 649, + label = "NH2_p23 + N2H4_r12 <=> NH3_r + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.94, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;NH2_rad +""", +) + +entry( + index = 650, + label = "OH_p23 + HNO_r <=> H2O + NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.88, Ea=(-3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O_pri_rad +""", +) + +entry( + index = 651, + label = "H + HNO_r <=> H2 + NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;H_rad +""", +) + +entry( + index = 652, + label = "HNO_r + O_rad <=> HO + NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O_atom_triplet +""", +) + +entry( + index = 653, + label = "HNO_r + NH2_r3 <=> NH3_p23 + NO_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;NH2_rad +""", +) + +entry( + index = 654, + label = "HNO_r + O2 <=> HO2_p23 + NO_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O2b +""", +) + +entry( + index = 655, + label = "HNO_r + CH3_r3 <=> CH4p + NO_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;C_methyl +""", +) + +entry( + index = 656, + label = "H + CH3NO <=> H2_p + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;H_rad +""", +) + +entry( + index = 657, + label = "CH3NO + O_rad <=> HO + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;O_atom_triplet +""", +) + +entry( + index = 658, + label = "OH + CH3NO <=> H2O_p + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;O_pri_rad +""", +) + +entry( + index = 659, + label = "CH3NO + CH3_r3 <=> CH4p + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;C_methyl +""", +) + +entry( + index = 660, + label = "NH2_r3 + CH3NO <=> NH3_p23 + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;NH2_rad +""", +) + +entry( + index = 661, + label = "OH + HCN_r <=> H2O_p + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 662, + label = "HCN_r + O_rad <=> HO + CN", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=1.83, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 663, + label = "H2 + CN <=> HCN_r + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H2;Ct_rad/N +""", +) + +entry( + index = 664, + label = "H2O + CN <=> HCN_r + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(31.1708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri;Ct_rad/N +""", +) + +entry( + index = 665, + label = "CH4b + CN <=> HCN_r + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2.64, Ea=(-0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methane;Ct_rad/N +""", +) + +entry( + index = 666, + label = "NH3_r + CN <=> HCN_r + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;Ct_rad/N +""", +) + +entry( + index = 667, + label = "H + CH3N <=> H2 + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(30.6269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;H_rad +""", +) + +entry( + index = 668, + label = "CH3N + O_rad <=> HO + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 669, + label = "OH_p23 + CH3N <=> H2O + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.37656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 670, + label = "CH3N + CH3_r3 <=> CH4p + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;C_methyl +""", +) + +entry( + index = 671, + label = "NH2_r3 + CH3N <=> NH3_p23 + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;NH2_rad +""", +) + +entry( + index = 672, + label = "H + CH3N-2 <=> H2_p + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(25.6479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;H_rad +""", +) + +entry( + index = 673, + label = "CH3N-2 + O_rad <=> HO + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(108.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;O_atom_triplet +""", +) + +entry( + index = 674, + label = "OH + CH3N-2 <=> H2O_p + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(101.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;O_pri_rad +""", +) + +entry( + index = 675, + label = "CH3N-2 + CH3_r3 <=> CH4p + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.06e+06,'cm^3/(mol*s)'), n=1.87, Ea=(78.8684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;C_methyl +""", +) + +entry( + index = 676, + label = "NH2_r3 + CH3N-2 <=> NH3_p23 + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(25.4806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;NH2_rad +""", +) + +entry( + index = 677, + label = "H + CH5N <=> H2_p + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(22.8446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;H_rad +""", +) + +entry( + index = 678, + label = "CH5N + O_rad <=> HO + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.5, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;O_atom_triplet +""", +) + +entry( + index = 679, + label = "OH + CH5N <=> H2O_p + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;O_pri_rad +""", +) + +entry( + index = 680, + label = "CH3_r3 + CH5N <=> CH4p + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.3673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;C_methyl +""", +) + +entry( + index = 681, + label = "NH2_r3 + CH5N <=> NH3_p23 + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(22.9702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;NH2_rad +""", +) + +entry( + index = 682, + label = "H + CH5N-2 <=> H2_p + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.6266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;H_rad +""", +) + +entry( + index = 683, + label = "CH5N-2 + O_rad <=> HO + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;O_atom_triplet +""", +) + +entry( + index = 684, + label = "OH + CH5N-2 <=> H2O_p + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(77.9186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;O_pri_rad +""", +) + +entry( + index = 685, + label = "CH3_r3 + CH5N-2 <=> CH4p + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(55.4087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;C_methyl +""", +) + +entry( + index = 686, + label = "NH2_r3 + CH5N-2 <=> NH3_p23 + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(29.8738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;NH2_rad +""", +) + +entry( + index = 687, + label = "H2 + CNO <=> HNCO + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1520,'cm^3/(mol*s)'), n=3, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H2;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 688, + label = "CH4b + CNO <=> HNCO + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(3.92e+13,'cm^3/(mol*s)'), n=0, Ea=(34.0159,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methane;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 689, + label = "NH3_r + CNO <=> HNCO + NH2_p23", + degeneracy = 3.0, + kinetics = Arrhenius(A=(84000,'cm^3/(mol*s)'), n=2.48, Ea=(30.7106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 690, + label = "H + C2H4O-2 <=> H2 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;H_rad +""", +) + +entry( + index = 691, + label = "C2H4O-2 + O_rad <=> HO + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;O_atom_triplet +""", +) + +entry( + index = 692, + label = "OH + C2H4O-2 <=> H2O_p + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;O_pri_rad +""", +) + +entry( + index = 693, + label = "C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;C_methyl +""", +) + +entry( + index = 694, + label = "NH2_r3 + C2H4O-2 <=> NH3_p23 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;NH2_rad +""", +) + +entry( + index = 695, + label = "OH + HNCO <=> H2O_p + CNO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.2e+10,'cm^3/(mol*s)'), n=-0.03, Ea=(78.7136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;O_pri_rad +""", +) + +entry( + index = 696, + label = "H + HNCO <=> H2 + CNO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.4, Ea=(41.5053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;H_rad +""", +) + +entry( + index = 697, + label = "HNCO + O_rad <=> HO + CNO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=1.94, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;O_atom_triplet +""", +) + +entry( + index = 698, + label = "HNCO + CH3_r3 <=> CH4p + CNO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;C_methyl +""", +) + +entry( + index = 699, + label = "NH2_r3 + HNCO <=> NH3_p23 + CNO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;NH2_rad +""", +) + +entry( + index = 700, + label = "C2H4N + O_rad <=> HO + C2H3N", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H2/OneDeN;O_atom_triplet +""", +) + +entry( + index = 701, + label = "H + C2H5N <=> H2 + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;H_rad +""", +) + +entry( + index = 702, + label = "C2H5N + O_rad <=> HO + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;O_atom_triplet +""", +) + +entry( + index = 703, + label = "OH + C2H5N <=> H2O_p + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;O_pri_rad +""", +) + +entry( + index = 704, + label = "CH3_r3 + C2H5N <=> CH4p + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.37e+06,'cm^3/(mol*s)'), n=1.87, Ea=(22.6354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;C_methyl +""", +) + +entry( + index = 705, + label = "NH2_p23 + C2H5N <=> NH3_r + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;NH2_rad +""", +) + +entry( + index = 706, + label = "H + H3NO <=> H2 + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;H_rad +""", +) + +entry( + index = 707, + label = "H3NO + O_rad <=> HO + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(51.5594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_atom_triplet +""", +) + +entry( + index = 708, + label = "OH_p23 + H3NO <=> H2O + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.38072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_pri_rad +""", +) + +entry( + index = 709, + label = "H3NO + CH3_r3 <=> CH4b + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;C_methyl +""", +) + +entry( + index = 710, + label = "NH2_p23 + H3NO <=> NH3_r + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;NH2_rad +""", +) + +entry( + index = 711, + label = "HO2_r3 + H3NO <=> H2O2 + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_rad/NonDeO +""", +) + +entry( + index = 712, + label = "H + H3NO-2 <=> H2 + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;H_rad +""", +) + +entry( + index = 713, + label = "H3NO-2 + O_rad <=> HO + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 714, + label = "OH_p23 + H3NO-2 <=> H2O + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 715, + label = "H3NO-2 + CH3_r3 <=> CH4b + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;C_methyl +""", +) + +entry( + index = 716, + label = "NH2_p23 + H3NO-2 <=> NH3_r + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;NH2_rad +""", +) + +entry( + index = 717, + label = "HO2_r3 + H3NO-2 <=> H2O2 + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_rad/NonDeO +""", +) + +entry( + index = 718, + label = "H + CH4N2 <=> H2 + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;H_rad +""", +) + +entry( + index = 719, + label = "CH4N2 + O_rad <=> HO + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_atom_triplet +""", +) + +entry( + index = 720, + label = "OH_p23 + CH4N2 <=> H2O + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.29288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_pri_rad +""", +) + +entry( + index = 721, + label = "CH3_r3 + CH4N2 <=> CH4b + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(30.0411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;C_methyl +""", +) + +entry( + index = 722, + label = "NH2_p23 + CH4N2 <=> NH3_r + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(18.9954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;NH2_rad +""", +) + +entry( + index = 723, + label = "HO2_r3 + CH4N2 <=> H2O2 + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_rad/NonDeO +""", +) + +entry( + index = 724, + label = "HO2_r3 + N2H4_r12 <=> H2O2 + N2H3_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 2, + shortDesc = """Added by Beat Buesser""", + longDesc = +""" +Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_rad/NonDeO +""", +) + +entry( + index = 725, + label = "OH_p23 + C7H12 <=> H2O + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(688800,'cm^3/(mol*s)'), n=2.38, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad +""", +) + +entry( + index = 726, + label = "OH_p23 + C7H12-2 <=> H2O + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(556000,'cm^3/(mol*s)'), n=2.38, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad +""", +) + +entry( + index = 727, + label = "OH_p23 + C7H12-3 <=> H2O + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(168800,'cm^3/(mol*s)'), n=2.38, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad +""", +) + +entry( + index = 728, + label = "OH_p23 + C8H14 <=> H2O + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(113400,'cm^3/(mol*s)'), n=2.38, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad +""", +) + +entry( + index = 729, + label = "OH_p23 + C9H16 <=> H2O + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(275200,'cm^3/(mol*s)'), n=2.38, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad +""", +) + +entry( + index = 730, + label = "OH_p23 + C9H16-2 <=> H2O + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(302000,'cm^3/(mol*s)'), n=2.38, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad +""", +) + +entry( + index = 731, + label = "H + C7H12 <=> H2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius(A=(22960,'cm^3/(mol*s)'), n=3.02, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad +""", +) + +entry( + index = 732, + label = "H + C7H12-2 <=> H2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9040,'cm^3/(mol*s)'), n=3.02, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad +""", +) + +entry( + index = 733, + label = "H + C7H12-3 <=> H2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6360,'cm^3/(mol*s)'), n=3.02, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad +""", +) + +entry( + index = 734, + label = "H + C8H14 <=> H2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=3.02, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad +""", +) + +entry( + index = 735, + label = "H + C9H16 <=> H2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius(A=(8880,'cm^3/(mol*s)'), n=3.02, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad +""", +) + +entry( + index = 736, + label = "H + C9H16-2 <=> H2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8040,'cm^3/(mol*s)'), n=3.02, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad +""", +) + +entry( + index = 737, + label = "C3H6 + C7H11 <=> C7H12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002442,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 +""", +) + +entry( + index = 738, + label = "C3H6 + C8H13 <=> C8H14 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 +""", +) + +entry( + index = 739, + label = "C3H6 + C9H15 <=> C9H16 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000948,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring +""", +) + +entry( + index = 740, + label = "C3H6 + C9H15-2 <=> C9H16-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002901,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring +""", +) + +entry( + index = 741, + label = "C3H6 + C7H11-3 <=> C7H12-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 +""", +) + +entry( + index = 742, + label = "C3H6 + C7H11-2 <=> C7H12-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Aaron Vandeputte BMK""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 +""", +) + +entry( + index = 743, + label = "C5H8-2 + C7H11 <=> C7H12 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001628,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 +""", +) + +entry( + index = 744, + label = "C5H8-2 + C8H13 <=> C8H14 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 +""", +) + +entry( + index = 745, + label = "C5H8-2 + C9H15 <=> C9H16 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000632,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring +""", +) + +entry( + index = 746, + label = "C5H8-2 + C9H15-2 <=> C9H16-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001934,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring +""", +) + +entry( + index = 747, + label = "C5H8-2 + C7H11-2 <=> C7H12-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 +""", +) + +entry( + index = 748, + label = "C5H8-2 + C7H11-3 <=> C7H12-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Estimated value""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 +""", +) + +entry( + index = 749, + label = "H + C3H8O-2 <=> H2 + C3H7O-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad +""", +) + +entry( + index = 750, + label = "H + C3H8O-3 <=> H2 + C3H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2O;H_rad +""", +) + +entry( + index = 751, + label = "C3H8O-2 + CH3_r3 <=> CH4b + C3H7O-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl +""", +) + +entry( + index = 752, + label = "C3H8O-3 + CH3_r3 <=> CH4b + C3H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2O;C_methyl +""", +) + +entry( + index = 753, + label = "H + C4H8-4 <=> H2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;H_rad +""", +) + +entry( + index = 754, + label = "CH3_r3 + C4H8-4 <=> CH4b + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_methyl +""", +) + +entry( + index = 755, + label = "H + C3H6 <=> H2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad +""", +) + +entry( + index = 756, + label = "H + C4H8-2 <=> H2 + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad +""", +) + +entry( + index = 757, + label = "CH3_r3 + C3H6 <=> CH4b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl +""", +) + +entry( + index = 758, + label = "CH3_r3 + C4H8-2 <=> CH4b + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl +""", +) + +entry( + index = 759, + label = "H + C4H8 <=> H2 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(5028,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad +""", +) + +entry( + index = 760, + label = "CH3_r3 + C4H8 <=> CH4b + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1188,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl +""", +) + +entry( + index = 761, + label = "C3H6-2 + C2H5 <=> C2H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 762, + label = "C3H6-2 + C3H7 <=> C3H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(59.5383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 763, + label = "C3H6-2 + C4H9-4 <=> iC4H10b + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(55.0196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 764, + label = "OH_p23 + C2H6O <=> H2O + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.32e+06,'cm^3/(mol*s)'), n=2.002, Ea=(-0.472792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad +""", +) + +entry( + index = 765, + label = "OH_p23 + C4H10O-10 <=> H2O + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(34760,'cm^3/(mol*s)'), n=2.458, Ea=(-0.64852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad +""", +) + +entry( + index = 766, + label = "H + CH4O-2 <=> H2 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.293,'cm^3/(mol*s)'), n=4.14, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: O/H/NonDeC;H_rad +""", +) + +entry( + index = 767, + label = "H + C2H6O <=> H2 + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsO;H_rad +""", +) + +entry( + index = 768, + label = "H + C4H10O-10 <=> H2 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5760,'cm^3/(mol*s)'), n=3.02, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad +""", +) + +entry( + index = 769, + label = "H + C2H6 <=> H2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;H_rad +""", +) + +entry( + index = 770, + label = "CH3_r3 + C2H6 <=> CH4b + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_methyl +""", +) + +entry( + index = 771, + label = "C4H10O-10 + CH3_r3 <=> CH4b + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.47, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl +""", +) + +entry( + index = 772, + label = "C5H12O + CH3_r3 <=> CH4b + C5H11O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.96, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl + +Converted to training reaction from rate rule: C/H/Cs2/Cs\Cs|O;C_methyl +""", +) + +entry( + index = 773, + label = "C2H6O + CH3_r3 <=> CH4b + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsO;C_methyl +""", +) + +entry( + index = 774, + label = "C2H3 + C2H6 <=> C2H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 775, + label = "C2H3 + C2H6O <=> C2H4 + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=3.9, Ea=(3.59824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """SSM CBS-QB3 with 1-dHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 776, + label = "C4H10O-10 + O_rad <=> HO + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.5, Ea=(27.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """iso-butane + O = OH + tert-C4H9""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet +""", +) + +entry( + index = 777, + label = "C4H10O-11 + O_rad <=> HO + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(30.9286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """C2H5OH+O=OH+CH3CHOH""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet +""", +) + +entry( + index = 778, + label = "H2O2 + C2H5 <=> C2H6 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs +""", +) + +entry( + index = 779, + label = "H2O2 + C4H9O-10 <=> C4H10O-10 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(10.6746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 780, + label = "H2O2 + C2H5O <=> C2H6O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +""" +Converted to training reaction from rate rule: H2O2;C_rad/H/CsO +""", +) + +entry( + index = 781, + label = "C3H8O-4 + O_rad <=> HO + C3H7O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(62.3897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + longDesc = +""" +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet +""", +) + +entry( + index = 782, + label = "OH_p23 + C3H8O-4 <=> H2O + C3H7O-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = +""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f + +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_pri_rad +""", +) + +entry( + index = 783, + label = "OH_p23 + C4H10O-2 <=> H2O + C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = +""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f + +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_pri_rad +""", +) + +entry( + index = 784, + label = "C4H10O-2 + O_rad <=> HO + C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + longDesc = +""" +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet +""", +) + +entry( + index = 785, + label = "H2 + CH3_r3 <=> CH4b + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(61.463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_methyl +""", +) + +entry( + index = 786, + label = "H2 + C2H5 <=> C2H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cs +""", +) + +entry( + index = 787, + label = "H2 + C3H7 <=> C3H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/NonDeC +""", +) + +entry( + index = 788, + label = "H2 + C4H9-4 <=> iC4H10b + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/Cs3 +""", +) + +entry( + index = 789, + label = "H2 + C3H5 <=> C3H6 + H", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1212,'cm^3/(mol*s)'), n=4.34, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cd +""", +) + +entry( + index = 790, + label = "H2 + C4H7-4 <=> C4H8-4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CdCs +""", +) + +entry( + index = 791, + label = "H2 + C5H9-5 <=> C5H10-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CdCs2 +""", +) + +entry( + index = 792, + label = "H2 + C5H7-2 <=> C5H8-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1828,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CdCd +""", +) + +entry( + index = 793, + label = "H2 + C6H9 <=> C6H10 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CdCdCs +""", +) + +entry( + index = 794, + label = "H2 + C3H3-2 <=> C3H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/Ct +""", +) + +entry( + index = 795, + label = "H2 + C4H5-5 <=> C4H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(80.8767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CtCs +""", +) + +entry( + index = 796, + label = "H2 + C5H7-3 <=> C5H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CtCs2 +""", +) + +entry( + index = 797, + label = "H2 + C5H3 <=> C5H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CtCt +""", +) + +entry( + index = 798, + label = "H2 + C6H5-2 <=> C6H6-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00272,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CtCtCs +""", +) + +entry( + index = 799, + label = "H2 + C7H7 <=> C7H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0562,'cm^3/(mol*s)'), n=4.34, Ea=(87.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cb +""", +) + +entry( + index = 800, + label = "H2 + C8H9 <=> C8H10 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CbCs +""", +) + +entry( + index = 801, + label = "H2 + C9H11 <=> C9H12 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(78.5755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CbCs2 +""", +) + +entry( + index = 802, + label = "H2 + C3H5-2 <=> C3H6-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01664,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_rad/NonDeC +""", +) + +entry( + index = 803, + label = "H2 + C4H5-3 <=> C4H6-4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01114,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_rad/Cd +""", +) + +entry( + index = 804, + label = "H2 + C3H3 <=> C3H4-1 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0686,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H +""", +) + +entry( + index = 805, + label = "H2 + C4H3 <=> C4H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_rad/Ct +""", +) + +entry( + index = 806, + label = "H2 + CH3S-2 <=> CH3SH_r2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00896,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/S +""", +) + +entry( + index = 807, + label = "H2 + C2H5S <=> C2H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(57.1953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CsS +""", +) + +entry( + index = 808, + label = "H2 + C3H7S <=> C3H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/Cs2S +""", +) + +entry( + index = 809, + label = "H2 + C2H3S-2 <=> C2H4S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H2/CS +""", +) + +entry( + index = 810, + label = "H2 + C3H5S <=> C3H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1388,'cm^3/(mol*s)'), n=4.34, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CSCs +""", +) + +entry( + index = 811, + label = "H2 + C4H7S <=> C4H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CSCs2 +""", +) + +entry( + index = 812, + label = "H2 + C2H3S-3 <=> C2H4S-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0576,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_rad/NonDeS +""", +) + +entry( + index = 813, + label = "H2 + C3H3S <=> C3H4S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0964,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;Cd_rad/CS +""", +) + +entry( + index = 814, + label = "H2 + C3H5S-2 <=> C3H6S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1448,'cm^3/(mol*s)'), n=4.34, Ea=(103.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CdS +""", +) + +entry( + index = 815, + label = "H2 + C4H7S-2 <=> C4H8S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CdCsS +""", +) + +entry( + index = 816, + label = "H2 + C2H3S2 <=> C2H4S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.138,'cm^3/(mol*s)'), n=4.34, Ea=(151.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CSS +""", +) + +entry( + index = 817, + label = "H2 + C3H5S2 <=> C3H6S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.368,'cm^3/(mol*s)'), n=4.34, Ea=(150.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CSCsS +""", +) + +entry( + index = 818, + label = "H2 + C3H3S-2 <=> C3H4S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(92.4664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CtS +""", +) + +entry( + index = 819, + label = "H2 + C4H5S <=> C4H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0352,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CtCsS +""", +) + +entry( + index = 820, + label = "H2 + C7H7S <=> C7H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0346,'cm^3/(mol*s)'), n=4.34, Ea=(91.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/H/CbS +""", +) + +entry( + index = 821, + label = "H2 + C8H9S <=> C8H10S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01526,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;C_rad/CbCsS +""", +) + +entry( + index = 822, + label = "H2 + CHS <=> CH2S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;CS_pri_rad +""", +) + +entry( + index = 823, + label = "H2 + C2H3S <=> C2H4S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0646,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;CS_rad/Cs +""", +) + +entry( + index = 824, + label = "H2 + CHS2 <=> CH2S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;CS_rad/S +""", +) + +entry( + index = 825, + label = "H2 + C3H3S-3 <=> C3H4S-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;CS_rad/Cd +""", +) + +entry( + index = 826, + label = "H2 + C3HS <=> C3H2S + H", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0974,'cm^3/(mol*s)'), n=4.34, Ea=(1.29704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: H2;CS_rad/Ct +""", +) + +entry( + index = 827, + label = "H + CH4b <=> H2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.876,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;H_rad +""", +) + +entry( + index = 828, + label = "CH4b + C4H9-4 <=> iC4H10b + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00616,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/Cs3 +""", +) + +entry( + index = 829, + label = "C3H5 + CH4b <=> C3H6 + CH3_p23", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd +""", +) + +entry( + index = 830, + label = "C4H7-4 + CH4b <=> C4H8-4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs +""", +) + +entry( + index = 831, + label = "C5H9-5 + CH4b <=> C5H10-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCs2 +""", +) + +entry( + index = 832, + label = "C5H7-2 + CH4b <=> C5H8-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1692,'cm^3/(mol*s)'), n=4.34, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd +""", +) + +entry( + index = 833, + label = "C6H9 + CH4b <=> C6H10 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00924,'cm^3/(mol*s)'), n=4.34, Ea=(140.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs +""", +) + +entry( + index = 834, + label = "C3H3-2 + CH4b <=> C3H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct +""", +) + +entry( + index = 835, + label = "C4H5-5 + CH4b <=> C4H6 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01148,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs +""", +) + +entry( + index = 836, + label = "C5H7-3 + CH4b <=> C5H8 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(90.7928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCs2 +""", +) + +entry( + index = 837, + label = "C5H3 + CH4b <=> C5H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0512,'cm^3/(mol*s)'), n=4.34, Ea=(114.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt +""", +) + +entry( + index = 838, + label = "C6H5-2 + CH4b <=> C6H6-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.002524,'cm^3/(mol*s)'), n=4.34, Ea=(118.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs +""", +) + +entry( + index = 839, + label = "C7H7 + CH4b <=> C7H8 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb +""", +) + +entry( + index = 840, + label = "C8H9 + CH4b <=> C8H10 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02676,'cm^3/(mol*s)'), n=4.34, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs +""", +) + +entry( + index = 841, + label = "C9H11 + CH4b <=> C9H12 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0016,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CbCs2 +""", +) + +entry( + index = 842, + label = "C2H3 + CH4b <=> C2H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_pri_rad +""", +) + +entry( + index = 843, + label = "C3H5-2 + CH4b <=> C3H6-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC +""", +) + +entry( + index = 844, + label = "C4H5-3 + CH4b <=> C4H6-4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01032,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_rad/Cd +""", +) + +entry( + index = 845, + label = "C3H3 + CH4b <=> C3H4-1 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H +""", +) + +entry( + index = 846, + label = "CH3S-2 + CH4b <=> CH3SH_r2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/S +""", +) + +entry( + index = 847, + label = "C4H3 + CH4b <=> C4H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_rad/Ct +""", +) + +entry( + index = 848, + label = "C2H5S + CH4b <=> C2H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02832,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CsS +""", +) + +entry( + index = 849, + label = "C3H7S + CH4b <=> C3H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02004,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/Cs2S +""", +) + +entry( + index = 850, + label = "C2H3S-2 + CH4b <=> C2H4S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/CS +""", +) + +entry( + index = 851, + label = "C3H5S + CH4b <=> C3H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1284,'cm^3/(mol*s)'), n=4.34, Ea=(123.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs +""", +) + +entry( + index = 852, + label = "C4H7S + CH4b <=> C4H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0724,'cm^3/(mol*s)'), n=4.34, Ea=(133.47,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CSCs2 +""", +) + +entry( + index = 853, + label = "C2H3S-3 + CH4b <=> C2H4S-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS +""", +) + +entry( + index = 854, + label = "C3H3S + CH4b <=> C3H4S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0892,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;Cd_rad/CS +""", +) + +entry( + index = 855, + label = "C3H5S-2 + CH4b <=> C3H6S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.134,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdS +""", +) + +entry( + index = 856, + label = "C4H7S-2 + CH4b <=> C4H8S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.021,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCsS +""", +) + +entry( + index = 857, + label = "C2H3S2 + CH4b <=> C2H4S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.052,'cm^3/(mol*s)'), n=4.34, Ea=(151.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CSS +""", +) + +entry( + index = 858, + label = "C3H5S2 + CH4b <=> C3H6S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.3412,'cm^3/(mol*s)'), n=4.34, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CSCsS +""", +) + +entry( + index = 859, + label = "C3H3S-2 + CH4b <=> C3H4S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.068,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtS +""", +) + +entry( + index = 860, + label = "C4H5S + CH4b <=> C4H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0326,'cm^3/(mol*s)'), n=4.34, Ea=(106.692,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCsS +""", +) + +entry( + index = 861, + label = "C7H7S + CH4b <=> C7H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03212,'cm^3/(mol*s)'), n=4.34, Ea=(102.09,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CbS +""", +) + +entry( + index = 862, + label = "C8H9S + CH4b <=> C8H10S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;C_rad/CbCsS +""", +) + +entry( + index = 863, + label = "CHS + CH4b <=> CH2S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;CS_pri_rad +""", +) + +entry( + index = 864, + label = "CH4b + C2H3S <=> C2H4S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.06,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;CS_rad/Cs +""", +) + +entry( + index = 865, + label = "CHS2 + CH4b <=> CH2S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;CS_rad/S +""", +) + +entry( + index = 866, + label = "C3H3S-3 + CH4b <=> C3H4S-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;CS_rad/Cd +""", +) + +entry( + index = 867, + label = "C3HS + CH4b <=> C3H2S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.09,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C_methane;CS_rad/Ct +""", +) + +entry( + index = 868, + label = "C3H7 + C2H6 <=> C3H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC +""", +) + +entry( + index = 869, + label = "C4H9-4 + C2H6 <=> iC4H10b + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3 +""", +) + +entry( + index = 870, + label = "C3H5 + C2H6 <=> C3H6 + C2H5", + degeneracy = 12.0, + kinetics = Arrhenius(A=(0.1752,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd +""", +) + +entry( + index = 871, + label = "C4H7-4 + C2H6 <=> C4H8-4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs +""", +) + +entry( + index = 872, + label = "C5H9-5 + C2H6 <=> C5H10-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2 +""", +) + +entry( + index = 873, + label = "C5H7-2 + C2H6 <=> C5H8-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2166,'cm^3/(mol*s)'), n=4.34, Ea=(119.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd +""", +) + +entry( + index = 874, + label = "C6H9 + C2H6 <=> C6H10 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00966,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs +""", +) + +entry( + index = 875, + label = "C3H3-2 + C2H6 <=> C3H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct +""", +) + +entry( + index = 876, + label = "C4H5-5 + C2H6 <=> C4H6 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs +""", +) + +entry( + index = 877, + label = "C5H7-3 + C2H6 <=> C5H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2 +""", +) + +entry( + index = 878, + label = "C5H3 + C2H6 <=> C5H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt +""", +) + +entry( + index = 879, + label = "C6H5-2 + C2H6 <=> C6H6-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00264,'cm^3/(mol*s)'), n=4.34, Ea=(99.5792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs +""", +) + +entry( + index = 880, + label = "C7H7 + C2H6 <=> C7H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb +""", +) + +entry( + index = 881, + label = "C8H9 + C2H6 <=> C8H10 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.03408,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs +""", +) + +entry( + index = 882, + label = "C9H11 + C2H6 <=> C9H12 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2 +""", +) + +entry( + index = 883, + label = "C2H3 + C2H6 <=> C2H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad +""", +) + +entry( + index = 884, + label = "C3H5-2 + C2H6 <=> C3H6-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC +""", +) + +entry( + index = 885, + label = "C4H5-3 + C2H6 <=> C4H6-4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01962,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd +""", +) + +entry( + index = 886, + label = "C4H3 + C2H6 <=> C4H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.004602,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct +""", +) + +entry( + index = 887, + label = "CH3S-2 + C2H6 <=> CH3SH_r2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01518,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S +""", +) + +entry( + index = 888, + label = "C3H3 + C2H6 <=> C3H4-1 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H +""", +) + +entry( + index = 889, + label = "C2H5S + C2H6 <=> C2H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.04236,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS +""", +) + +entry( + index = 890, + label = "C3H7S + C2H6 <=> C3H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02448,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S +""", +) + +entry( + index = 891, + label = "C2H3S-2 + C2H6 <=> C2H4S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0882,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS +""", +) + +entry( + index = 892, + label = "C3H5S + C2H6 <=> C3H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1362,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs +""", +) + +entry( + index = 893, + label = "C4H7S + C2H6 <=> C4H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2 +""", +) + +entry( + index = 894, + label = "C2H3S-3 + C2H6 <=> C2H4S-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.069,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS +""", +) + +entry( + index = 895, + label = "C3H3S + C2H6 <=> C3H4S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1698,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS +""", +) + +entry( + index = 896, + label = "C3H5S-2 + C2H6 <=> C3H6S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS +""", +) + +entry( + index = 897, + label = "C4H7S-2 + C2H6 <=> C4H8S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS +""", +) + +entry( + index = 898, + label = "C2H3S2 + C2H6 <=> C2H4S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.32,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS +""", +) + +entry( + index = 899, + label = "C3H5S2 + C2H6 <=> C3H6S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.3492,'cm^3/(mol*s)'), n=4.34, Ea=(136.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS +""", +) + +entry( + index = 900, + label = "C3H3S-2 + C2H6 <=> C3H4S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.102,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS +""", +) + +entry( + index = 901, + label = "C4H5S + C2H6 <=> C4H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.04002,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS +""", +) + +entry( + index = 902, + label = "C7H7S + C2H6 <=> C7H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.04824,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS +""", +) + +entry( + index = 903, + label = "C8H9S + C2H6 <=> C8H10S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01734,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS +""", +) + +entry( + index = 904, + label = "CHS + C2H6 <=> CH2S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1464,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad +""", +) + +entry( + index = 905, + label = "C2H3S + C2H6 <=> C2H4S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.093,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs +""", +) + +entry( + index = 906, + label = "CHS2 + C2H6 <=> CH2S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.168,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S +""", +) + +entry( + index = 907, + label = "C3H3S-3 + C2H6 <=> C3H4S-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0612,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd +""", +) + +entry( + index = 908, + label = "C3HS + C2H6 <=> C3H2S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1716,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct +""", +) + +entry( + index = 909, + label = "H + C3H8 <=> H2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;H_rad +""", +) + +entry( + index = 910, + label = "CH3_r3 + C3H8 <=> CH4b + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl +""", +) + +entry( + index = 911, + label = "C2H5 + C3H8 <=> C2H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 912, + label = "C4H9-4 + C3H8 <=> iC4H10b + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001416,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 913, + label = "C3H5 + C3H8 <=> C3H6 + C3H7", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 914, + label = "C4H7-4 + C3H8 <=> C4H8-4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01476,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 915, + label = "C5H9-5 + C3H8 <=> C5H10-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 916, + label = "C5H7-2 + C3H8 <=> C5H8-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0594,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 917, + label = "C6H9 + C3H8 <=> C6H10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00216,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 918, + label = "C3H3-2 + C3H8 <=> C3H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01494,'cm^3/(mol*s)'), n=4.34, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 919, + label = "C4H5-5 + C3H8 <=> C4H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 920, + label = "C5H7-3 + C3H8 <=> C5H8 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001226,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 921, + label = "C5H3 + C3H8 <=> C5H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01804,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 922, + label = "C6H5-2 + C3H8 <=> C6H6-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000592,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 923, + label = "C7H7 + C3H8 <=> C7H8 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 924, + label = "C8H9 + C3H8 <=> C8H10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 925, + label = "C9H11 + C3H8 <=> C9H12 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000372,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 926, + label = "C3H5-2 + C3H8 <=> C3H6-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 927, + label = "C4H5-3 + C3H8 <=> C4H6-4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 928, + label = "C6H5 + C3H8 <=> C6H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad +""", +) + +entry( + index = 929, + label = "C4H3 + C3H8 <=> C4H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001878,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 930, + label = "CH3S-2 + C3H8 <=> CH3SH_r2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 931, + label = "C2H5S + C3H8 <=> C2H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01362,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 932, + label = "C3H3 + C3H8 <=> C3H4-1 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0332,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 933, + label = "C3H7S + C3H8 <=> C3H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 934, + label = "C2H3S-2 + C3H8 <=> C2H4S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0246,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 935, + label = "C3H5S + C3H8 <=> C3H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 936, + label = "C4H7S + C3H8 <=> C4H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01164,'cm^3/(mol*s)'), n=4.34, Ea=(99.1608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 937, + label = "C2H3S-3 + C3H8 <=> C2H4S-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 938, + label = "C3H3S + C3H8 <=> C3H4S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0692,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 939, + label = "C3H5S-2 + C3H8 <=> C3H6S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 940, + label = "C4H7S-2 + C3H8 <=> C4H8S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0068,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 941, + label = "C2H3S2 + C3H8 <=> C2H4S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=4.34, Ea=(117.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 942, + label = "C3H5S2 + C3H8 <=> C3H6S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(117.989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 943, + label = "C3H3S-2 + C3H8 <=> C3H4S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 944, + label = "C4H5S + C3H8 <=> C4H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 945, + label = "C7H7S + C3H8 <=> C7H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01556,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 946, + label = "C8H9S + C3H8 <=> C8H10S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 947, + label = "CHS + C3H8 <=> CH2S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0596,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad +""", +) + +entry( + index = 948, + label = "C2H3S + C3H8 <=> C2H4S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 949, + label = "CHS2 + C3H8 <=> CH2S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S +""", +) + +entry( + index = 950, + label = "C3H3S-3 + C3H8 <=> C3H4S-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 951, + label = "C3HS + C3H8 <=> C3H2S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 952, + label = "H + iC4H10b <=> H2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;H_rad +""", +) + +entry( + index = 953, + label = "CH3_r3 + iC4H10b <=> CH4b + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_methyl +""", +) + +entry( + index = 954, + label = "C2H5 + iC4H10b <=> C2H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs +""", +) + +entry( + index = 955, + label = "C3H7 + iC4H10b <=> C3H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000811,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC +""", +) + +entry( + index = 956, + label = "C3H5 + iC4H10b <=> C3H6 + C4H9-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd +""", +) + +entry( + index = 957, + label = "C4H7-4 + iC4H10b <=> C4H8-4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00695,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs +""", +) + +entry( + index = 958, + label = "C5H9-5 + iC4H10b <=> C5H10-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2 +""", +) + +entry( + index = 959, + label = "C5H7-2 + iC4H10b <=> C5H8-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=4.34, Ea=(95.7718,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd +""", +) + +entry( + index = 960, + label = "C6H9 + iC4H10b <=> C6H10 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000837,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs +""", +) + +entry( + index = 961, + label = "C3H3-2 + iC4H10b <=> C3H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00862,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct +""", +) + +entry( + index = 962, + label = "C4H5-5 + iC4H10b <=> C4H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00189,'cm^3/(mol*s)'), n=4.34, Ea=(51.5887,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs +""", +) + +entry( + index = 963, + label = "C5H7-3 + iC4H10b <=> C5H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000471,'cm^3/(mol*s)'), n=4.34, Ea=(49.4549,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2 +""", +) + +entry( + index = 964, + label = "C5H3 + iC4H10b <=> C5H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00854,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt +""", +) + +entry( + index = 965, + label = "C6H5-2 + iC4H10b <=> C6H6-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000229,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs +""", +) + +entry( + index = 966, + label = "C7H7 + iC4H10b <=> C7H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(58.6262,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb +""", +) + +entry( + index = 967, + label = "C8H9 + iC4H10b <=> C8H10 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00439,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs +""", +) + +entry( + index = 968, + label = "C9H11 + iC4H10b <=> C9H12 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000143,'cm^3/(mol*s)'), n=4.34, Ea=(49.2875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2 +""", +) + +entry( + index = 969, + label = "C3H5-2 + iC4H10b <=> C3H6-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC +""", +) + +entry( + index = 970, + label = "C4H5-3 + iC4H10b <=> C4H6-4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00562,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd +""", +) + +entry( + index = 971, + label = "C6H5 + iC4H10b <=> C6H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cb_rad +""", +) + +entry( + index = 972, + label = "C4H3 + iC4H10b <=> C4H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct +""", +) + +entry( + index = 973, + label = "CH3S-2 + iC4H10b <=> CH3SH_r2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(39.7898,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S +""", +) + +entry( + index = 974, + label = "C2H5S + iC4H10b <=> C2H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS +""", +) + +entry( + index = 975, + label = "C3H7S + iC4H10b <=> C3H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S +""", +) + +entry( + index = 976, + label = "C3H3 + iC4H10b <=> C3H4-1 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H +""", +) + +entry( + index = 977, + label = "C2H3S-2 + iC4H10b <=> C2H4S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS +""", +) + +entry( + index = 978, + label = "C3H5S + iC4H10b <=> C3H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0122,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs +""", +) + +entry( + index = 979, + label = "C4H7S + iC4H10b <=> C4H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00373,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2 +""", +) + +entry( + index = 980, + label = "C2H3S-3 + iC4H10b <=> C2H4S-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00927,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS +""", +) + +entry( + index = 981, + label = "C3H3S + iC4H10b <=> C3H4S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0487,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS +""", +) + +entry( + index = 982, + label = "C3H5S-2 + iC4H10b <=> C3H6S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0361,'cm^3/(mol*s)'), n=4.34, Ea=(74.266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS +""", +) + +entry( + index = 983, + label = "C4H7S-2 + iC4H10b <=> C4H8S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(69.7891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS +""", +) + +entry( + index = 984, + label = "C2H3S2 + iC4H10b <=> C2H4S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.164,'cm^3/(mol*s)'), n=4.34, Ea=(122.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS +""", +) + +entry( + index = 985, + label = "C3H5S2 + iC4H10b <=> C3H6S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(121.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS +""", +) + +entry( + index = 986, + label = "C3H3S-2 + iC4H10b <=> C3H4S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS +""", +) + +entry( + index = 987, + label = "C4H5S + iC4H10b <=> C4H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00479,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS +""", +) + +entry( + index = 988, + label = "C7H7S + iC4H10b <=> C7H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00865,'cm^3/(mol*s)'), n=4.34, Ea=(61.7558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS +""", +) + +entry( + index = 989, + label = "C8H9S + iC4H10b <=> C8H10S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS +""", +) + +entry( + index = 990, + label = "CHS + iC4H10b <=> CH2S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0419,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad +""", +) + +entry( + index = 991, + label = "C2H3S + iC4H10b <=> C2H4S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs +""", +) + +entry( + index = 992, + label = "CHS2 + iC4H10b <=> CH2S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0448,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S +""", +) + +entry( + index = 993, + label = "C3H3S-3 + iC4H10b <=> C3H4S-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0176,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd +""", +) + +entry( + index = 994, + label = "C3HS + iC4H10b <=> C3H2S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct +""", +) + +entry( + index = 995, + label = "H + C3H6 <=> H2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;H_rad +""", +) + +entry( + index = 996, + label = "CH3_r3 + C3H6 <=> CH4b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_methyl +""", +) + +entry( + index = 997, + label = "C3H6 + C2H5 <=> C2H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00087,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 998, + label = "C3H6 + C3H7 <=> C3H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 999, + label = "C3H6 + C4H9-4 <=> iC4H10b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3 +""", +) + +entry( + index = 1000, + label = "C4H7-4 + C3H6 <=> C4H8-4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002691,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1001, + label = "C5H9-5 + C3H6 <=> C5H10-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 1002, + label = "C3H6 + C5H7-2 <=> C5H8-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1003, + label = "C6H9 + C3H6 <=> C6H10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0001521,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1004, + label = "C3H3-2 + C3H6 <=> C3H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002217,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1005, + label = "C4H5-5 + C3H6 <=> C4H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000729,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1006, + label = "C5H7-3 + C3H6 <=> C5H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002748,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1007, + label = "C5H3 + C3H6 <=> C5H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001032,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1008, + label = "C6H5-2 + C3H6 <=> C6H6-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.17e-05,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1009, + label = "C3H6 + C7H7 <=> C7H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00402,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1010, + label = "C3H6 + C8H9 <=> C8H10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001698,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1011, + label = "C3H6 + C9H11 <=> C9H12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(8.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1012, + label = "C2H3 + C3H6 <=> C2H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad +""", +) + +entry( + index = 1013, + label = "C3H5-2 + C3H6 <=> C3H6-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1014, + label = "C4H5-3 + C3H6 <=> C4H6-4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd +""", +) + +entry( + index = 1015, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00849,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cb_rad +""", +) + +entry( + index = 1016, + label = "C4H3 + C3H6 <=> C4H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000723,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct +""", +) + +entry( + index = 1017, + label = "CH3S-2 + C3H6 <=> CH3SH_r2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001956,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S +""", +) + +entry( + index = 1018, + label = "C2H5S + C3H6 <=> C2H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS +""", +) + +entry( + index = 1019, + label = "C3H7S + C3H6 <=> C3H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S +""", +) + +entry( + index = 1020, + label = "C3H6 + C2H3S-2 <=> C2H4S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS +""", +) + +entry( + index = 1021, + label = "C3H3 + C3H6 <=> C3H4-1 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1022, + label = "C3H5S + C3H6 <=> C3H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00486,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1023, + label = "C4H7S + C3H6 <=> C4H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002241,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1024, + label = "C2H3S-3 + C3H6 <=> C2H4S-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002454,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1025, + label = "C3H3S + C3H6 <=> C3H4S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02664,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS +""", +) + +entry( + index = 1026, + label = "C3H5S-2 + C3H6 <=> C3H6S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00819,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS +""", +) + +entry( + index = 1027, + label = "C4H7S-2 + C3H6 <=> C4H8S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001053,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS +""", +) + +entry( + index = 1028, + label = "C2H3S2 + C3H6 <=> C2H4S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0384,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS +""", +) + +entry( + index = 1029, + label = "C3H5S2 + C3H6 <=> C3H6S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS +""", +) + +entry( + index = 1030, + label = "C3H3S-2 + C3H6 <=> C3H4S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS +""", +) + +entry( + index = 1031, + label = "C4H5S + C3H6 <=> C4H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001638,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS +""", +) + +entry( + index = 1032, + label = "C7H7S + C3H6 <=> C7H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001965,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS +""", +) + +entry( + index = 1033, + label = "C8H9S + C3H6 <=> C8H10S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS +""", +) + +entry( + index = 1034, + label = "CHS + C3H6 <=> CH2S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02295,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad +""", +) + +entry( + index = 1035, + label = "C3H6 + C2H3S <=> C2H4S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs +""", +) + +entry( + index = 1036, + label = "CHS2 + C3H6 <=> CH2S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02166,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S +""", +) + +entry( + index = 1037, + label = "C3H6 + C3H3S-3 <=> C3H4S-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00963,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd +""", +) + +entry( + index = 1038, + label = "C3HS + C3H6 <=> C3H2S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02691,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct +""", +) + +entry( + index = 1039, + label = "C4H8-4 + C2H5 <=> C2H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs +""", +) + +entry( + index = 1040, + label = "C4H8-4 + C3H7 <=> C3H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001706,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1041, + label = "C4H8-4 + C4H9-4 <=> iC4H10b + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001402,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3 +""", +) + +entry( + index = 1042, + label = "C3H5 + C4H8-4 <=> C3H6 + C4H7-4", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd +""", +) + +entry( + index = 1043, + label = "C5H9-5 + C4H8-4 <=> C5H10-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000582,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2 +""", +) + +entry( + index = 1044, + label = "C5H7-2 + C4H8-4 <=> C5H8-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd +""", +) + +entry( + index = 1045, + label = "C6H9 + C4H8-4 <=> C6H10 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs +""", +) + +entry( + index = 1046, + label = "C3H3-2 + C4H8-4 <=> C3H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00462,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct +""", +) + +entry( + index = 1047, + label = "C4H5-5 + C4H8-4 <=> C4H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001242,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs +""", +) + +entry( + index = 1048, + label = "C5H7-3 + C4H8-4 <=> C5H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2 +""", +) + +entry( + index = 1049, + label = "C5H3 + C4H8-4 <=> C5H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001762,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt +""", +) + +entry( + index = 1050, + label = "C6H5-2 + C4H8-4 <=> C6H6-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs +""", +) + +entry( + index = 1051, + label = "C4H8-4 + C7H7 <=> C7H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00838,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb +""", +) + +entry( + index = 1052, + label = "C4H8-4 + C8H9 <=> C8H10 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs +""", +) + +entry( + index = 1053, + label = "C4H8-4 + C9H11 <=> C9H12 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2 +""", +) + +entry( + index = 1054, + label = "C2H3 + C4H8-4 <=> C2H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad +""", +) + +entry( + index = 1055, + label = "C3H5-2 + C4H8-4 <=> C3H6-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1056, + label = "C4H5-3 + C4H8-4 <=> C4H6-4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd +""", +) + +entry( + index = 1057, + label = "C4H8-4 + C6H5 <=> C6H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad +""", +) + +entry( + index = 1058, + label = "C4H3 + C4H8-4 <=> C4H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001834,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct +""", +) + +entry( + index = 1059, + label = "CH3S-2 + C4H8-4 <=> CH3SH_r2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S +""", +) + +entry( + index = 1060, + label = "C2H5S + C4H8-4 <=> C2H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01096,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS +""", +) + +entry( + index = 1061, + label = "C3H7S + C4H8-4 <=> C3H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S +""", +) + +entry( + index = 1062, + label = "C2H3S-2 + C4H8-4 <=> C2H4S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS +""", +) + +entry( + index = 1063, + label = "C3H5S + C4H8-4 <=> C3H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs +""", +) + +entry( + index = 1064, + label = "C3H3 + C4H8-4 <=> C3H4-1 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01024,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1065, + label = "C4H8-4 + C4H7S <=> C4H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2 +""", +) + +entry( + index = 1066, + label = "C2H3S-3 + C4H8-4 <=> C2H4S-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1067, + label = "C3H3S + C4H8-4 <=> C3H4S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS +""", +) + +entry( + index = 1068, + label = "C3H5S-2 + C4H8-4 <=> C3H6S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01646,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS +""", +) + +entry( + index = 1069, + label = "C4H7S-2 + C4H8-4 <=> C4H8S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS +""", +) + +entry( + index = 1070, + label = "C2H3S2 + C4H8-4 <=> C2H4S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS +""", +) + +entry( + index = 1071, + label = "C3H5S2 + C4H8-4 <=> C3H6S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01394,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS +""", +) + +entry( + index = 1072, + label = "C3H3S-2 + C4H8-4 <=> C3H4S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00836,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS +""", +) + +entry( + index = 1073, + label = "C4H5S + C4H8-4 <=> C4H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00268,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS +""", +) + +entry( + index = 1074, + label = "C7H7S + C4H8-4 <=> C7H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00394,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS +""", +) + +entry( + index = 1075, + label = "C8H9S + C4H8-4 <=> C8H10S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS +""", +) + +entry( + index = 1076, + label = "CHS + C4H8-4 <=> CH2S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad +""", +) + +entry( + index = 1077, + label = "C4H8-4 + C2H3S <=> C2H4S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs +""", +) + +entry( + index = 1078, + label = "CHS2 + C4H8-4 <=> CH2S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S +""", +) + +entry( + index = 1079, + label = "C3H3S-3 + C4H8-4 <=> C3H4S-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd +""", +) + +entry( + index = 1080, + label = "C3HS + C4H8-4 <=> C3H2S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0684,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct +""", +) + +entry( + index = 1081, + label = "H + C5H10-3 <=> H2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad +""", +) + +entry( + index = 1082, + label = "CH3_r3 + C5H10-3 <=> CH4b + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl +""", +) + +entry( + index = 1083, + label = "C5H10-3 + C2H5 <=> C2H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000552,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs +""", +) + +entry( + index = 1084, + label = "C5H10-3 + C3H7 <=> C3H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000426,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 1085, + label = "C5H10-3 + C4H9-4 <=> iC4H10b + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3 +""", +) + +entry( + index = 1086, + label = "C5H10-3 + C3H5 <=> C3H6 + C5H9-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd +""", +) + +entry( + index = 1087, + label = "C5H10-3 + C4H7-4 <=> C4H8-4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1088, + label = "C5H7-2 + C5H10-3 <=> C5H8-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1089, + label = "C6H9 + C5H10-3 <=> C6H10 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1090, + label = "C3H3-2 + C5H10-3 <=> C3H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00142,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1091, + label = "C4H5-5 + C5H10-3 <=> C4H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000311,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1092, + label = "C5H7-3 + C5H10-3 <=> C5H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1093, + label = "C5H3 + C5H10-3 <=> C5H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000444,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1094, + label = "C6H5-2 + C5H10-3 <=> C6H6-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.19e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1095, + label = "C5H10-3 + C7H7 <=> C7H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1096, + label = "C5H10-3 + C8H9 <=> C8H10 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1097, + label = "C5H10-3 + C9H11 <=> C9H12 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1098, + label = "C2H3 + C5H10-3 <=> C2H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00633,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad +""", +) + +entry( + index = 1099, + label = "C3H5-2 + C5H10-3 <=> C3H6-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1100, + label = "C4H5-3 + C5H10-3 <=> C4H6-4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd +""", +) + +entry( + index = 1101, + label = "C5H10-3 + C6H5 <=> C6H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad +""", +) + +entry( + index = 1102, + label = "C3H3 + C5H10-3 <=> C3H4-1 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00314,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1103, + label = "CH3S-2 + C5H10-3 <=> CH3SH_r2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S +""", +) + +entry( + index = 1104, + label = "C2H5S + C5H10-3 <=> C2H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00323,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS +""", +) + +entry( + index = 1105, + label = "C3H7S + C5H10-3 <=> C3H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00125,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S +""", +) + +entry( + index = 1106, + label = "C2H3S-2 + C5H10-3 <=> C2H4S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS +""", +) + +entry( + index = 1107, + label = "C3H5S + C5H10-3 <=> C3H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1108, + label = "C5H10-3 + C4H7S <=> C4H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000443,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1109, + label = "C2H3S-3 + C5H10-3 <=> C2H4S-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(-41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1110, + label = "C4H3 + C5H10-3 <=> C4H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000686,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct +""", +) + +entry( + index = 1111, + label = "C3H3S + C5H10-3 <=> C3H4S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS +""", +) + +entry( + index = 1112, + label = "C3H5S-2 + C5H10-3 <=> C3H6S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00487,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS +""", +) + +entry( + index = 1113, + label = "C4H7S-2 + C5H10-3 <=> C4H8S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000418,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS +""", +) + +entry( + index = 1114, + label = "C2H3S2 + C5H10-3 <=> C2H4S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(69.2034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS +""", +) + +entry( + index = 1115, + label = "C3H5S2 + C5H10-3 <=> C3H6S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(67.9482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS +""", +) + +entry( + index = 1116, + label = "C3H3S-2 + C5H10-3 <=> C3H4S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00247,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS +""", +) + +entry( + index = 1117, + label = "C4H5S + C5H10-3 <=> C4H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000649,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS +""", +) + +entry( + index = 1118, + label = "C7H7S + C5H10-3 <=> C7H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00117,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS +""", +) + +entry( + index = 1119, + label = "C8H9S + C5H10-3 <=> C8H10S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000281,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS +""", +) + +entry( + index = 1120, + label = "CHS + C5H10-3 <=> CH2S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad +""", +) + +entry( + index = 1121, + label = "C5H10-3 + C2H3S <=> C2H4S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00929,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs +""", +) + +entry( + index = 1122, + label = "CHS2 + C5H10-3 <=> CH2S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S +""", +) + +entry( + index = 1123, + label = "C3H3S-3 + C5H10-3 <=> C3H4S-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00914,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd +""", +) + +entry( + index = 1124, + label = "C3HS + C5H10-3 <=> C3H2S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct +""", +) + +entry( + index = 1125, + label = "H + C5H8-2 <=> H2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.894,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;H_rad +""", +) + +entry( + index = 1126, + label = "CH3_r3 + C5H8-2 <=> CH4b + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_methyl +""", +) + +entry( + index = 1127, + label = "C5H8-2 + C2H5 <=> C2H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs +""", +) + +entry( + index = 1128, + label = "C5H8-2 + C3H7 <=> C3H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00232,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC +""", +) + +entry( + index = 1129, + label = "C5H8-2 + C4H9-4 <=> iC4H10b + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001916,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3 +""", +) + +entry( + index = 1130, + label = "C3H5 + C5H8-2 <=> C3H6 + C5H7-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd +""", +) + +entry( + index = 1131, + label = "C5H8-2 + C4H7-4 <=> C4H8-4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs +""", +) + +entry( + index = 1132, + label = "C5H8-2 + C5H9-5 <=> C5H10-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2 +""", +) + +entry( + index = 1133, + label = "C5H8-2 + C6H9 <=> C6H10 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.88e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs +""", +) + +entry( + index = 1134, + label = "C3H3-2 + C5H8-2 <=> C3H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct +""", +) + +entry( + index = 1135, + label = "C4H5-5 + C5H8-2 <=> C4H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs +""", +) + +entry( + index = 1136, + label = "C5H7-3 + C5H8-2 <=> C5H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001644,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2 +""", +) + +entry( + index = 1137, + label = "C5H3 + C5H8-2 <=> C5H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt +""", +) + +entry( + index = 1138, + label = "C6H5-2 + C5H8-2 <=> C6H6-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs +""", +) + +entry( + index = 1139, + label = "C5H8-2 + C7H7 <=> C7H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00358,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb +""", +) + +entry( + index = 1140, + label = "C5H8-2 + C8H9 <=> C8H10 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs +""", +) + +entry( + index = 1141, + label = "C5H8-2 + C9H11 <=> C9H12 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2 +""", +) + +entry( + index = 1142, + label = "C2H3 + C5H8-2 <=> C2H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad +""", +) + +entry( + index = 1143, + label = "C3H5-2 + C5H8-2 <=> C3H6-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC +""", +) + +entry( + index = 1144, + label = "C4H5-3 + C5H8-2 <=> C4H6-4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd +""", +) + +entry( + index = 1145, + label = "C5H8-2 + C6H5 <=> C6H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad +""", +) + +entry( + index = 1146, + label = "C4H3 + C5H8-2 <=> C4H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct +""", +) + +entry( + index = 1147, + label = "CH3S-2 + C5H8-2 <=> CH3SH_r2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0053,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S +""", +) + +entry( + index = 1148, + label = "C2H5S + C5H8-2 <=> C2H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01218,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS +""", +) + +entry( + index = 1149, + label = "C3H7S + C5H8-2 <=> C3H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S +""", +) + +entry( + index = 1150, + label = "C5H8-2 + C2H3S-2 <=> C2H4S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00165,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS +""", +) + +entry( + index = 1151, + label = "C3H5S + C5H8-2 <=> C3H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs +""", +) + +entry( + index = 1152, + label = "C5H8-2 + C4H7S <=> C4H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2 +""", +) + +entry( + index = 1153, + label = "C2H3S-3 + C5H8-2 <=> C2H4S-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(-56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS +""", +) + +entry( + index = 1154, + label = "C3H3 + C5H8-2 <=> C3H4-1 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1155, + label = "C3H3S + C5H8-2 <=> C3H4S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0912,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS +""", +) + +entry( + index = 1156, + label = "C3H5S-2 + C5H8-2 <=> C3H6S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00576,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS +""", +) + +entry( + index = 1157, + label = "C4H7S-2 + C5H8-2 <=> C4H8S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS +""", +) + +entry( + index = 1158, + label = "C2H3S2 + C5H8-2 <=> C2H4S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS +""", +) + +entry( + index = 1159, + label = "C3H5S2 + C5H8-2 <=> C3H6S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS +""", +) + +entry( + index = 1160, + label = "C3H3S-2 + C5H8-2 <=> C3H4S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS +""", +) + +entry( + index = 1161, + label = "C4H5S + C5H8-2 <=> C4H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000944,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS +""", +) + +entry( + index = 1162, + label = "C7H7S + C5H8-2 <=> C7H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS +""", +) + +entry( + index = 1163, + label = "C8H9S + C5H8-2 <=> C8H10S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00041,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS +""", +) + +entry( + index = 1164, + label = "CHS + C5H8-2 <=> CH2S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0786,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad +""", +) + +entry( + index = 1165, + label = "C5H8-2 + C2H3S <=> C2H4S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs +""", +) + +entry( + index = 1166, + label = "CHS2 + C5H8-2 <=> CH2S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0586,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S +""", +) + +entry( + index = 1167, + label = "C3H3S-3 + C5H8-2 <=> C3H4S-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd +""", +) + +entry( + index = 1168, + label = "C3HS + C5H8-2 <=> C3H2S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0922,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct +""", +) + +entry( + index = 1169, + label = "H + C6H10 <=> H2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.221,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;H_rad +""", +) + +entry( + index = 1170, + label = "CH3_r3 + C6H10 <=> CH4b + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(35.5222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_methyl +""", +) + +entry( + index = 1171, + label = "C6H10 + C2H5 <=> C2H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs +""", +) + +entry( + index = 1172, + label = "C6H10 + C3H7 <=> C3H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC +""", +) + +entry( + index = 1173, + label = "C6H10 + C4H9-4 <=> iC4H10b + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3 +""", +) + +entry( + index = 1174, + label = "C3H5 + C6H10 <=> C3H6 + C6H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001568,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd +""", +) + +entry( + index = 1175, + label = "C6H10 + C4H7-4 <=> C4H8-4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000326,'cm^3/(mol*s)'), n=4.34, Ea=(60.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs +""", +) + +entry( + index = 1176, + label = "C6H10 + C5H9-5 <=> C5H10-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.4e-05,'cm^3/(mol*s)'), n=4.34, Ea=(56.4003,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2 +""", +) + +entry( + index = 1177, + label = "C5H7-2 + C6H10 <=> C5H8-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(99.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd +""", +) + +entry( + index = 1178, + label = "C3H3-2 + C6H10 <=> C3H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct +""", +) + +entry( + index = 1179, + label = "C4H5-5 + C6H10 <=> C4H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.83e-05,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs +""", +) + +entry( + index = 1180, + label = "C5H7-3 + C6H10 <=> C5H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2 +""", +) + +entry( + index = 1181, + label = "C5H3 + C6H10 <=> C5H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt +""", +) + +entry( + index = 1182, + label = "C6H5-2 + C6H10 <=> C6H6-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs +""", +) + +entry( + index = 1183, + label = "C6H10 + C7H7 <=> C7H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000727,'cm^3/(mol*s)'), n=4.34, Ea=(61.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb +""", +) + +entry( + index = 1184, + label = "C6H10 + C8H9 <=> C8H10 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000205,'cm^3/(mol*s)'), n=4.34, Ea=(51.0281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs +""", +) + +entry( + index = 1185, + label = "C6H10 + C9H11 <=> C9H12 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.76e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2 +""", +) + +entry( + index = 1186, + label = "C2H3 + C6H10 <=> C2H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00565,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad +""", +) + +entry( + index = 1187, + label = "C3H5-2 + C6H10 <=> C3H6-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(-22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC +""", +) + +entry( + index = 1188, + label = "C4H5-3 + C6H10 <=> C4H6-4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd +""", +) + +entry( + index = 1189, + label = "C6H10 + C6H5 <=> C6H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00719,'cm^3/(mol*s)'), n=4.34, Ea=(-27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cb_rad +""", +) + +entry( + index = 1190, + label = "C4H3 + C6H10 <=> C4H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct +""", +) + +entry( + index = 1191, + label = "CH3S-2 + C6H10 <=> CH3SH_r2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S +""", +) + +entry( + index = 1192, + label = "C2H5S + C6H10 <=> C2H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00238,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS +""", +) + +entry( + index = 1193, + label = "C3H7S + C6H10 <=> C3H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S +""", +) + +entry( + index = 1194, + label = "C6H10 + C2H3S-2 <=> C2H4S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00028,'cm^3/(mol*s)'), n=4.34, Ea=(19.0372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS +""", +) + +entry( + index = 1195, + label = "C3H5S + C6H10 <=> C3H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000291,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs +""", +) + +entry( + index = 1196, + label = "C6H10 + C4H7S <=> C4H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2 +""", +) + +entry( + index = 1197, + label = "C2H3S-3 + C6H10 <=> C2H4S-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(-68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS +""", +) + +entry( + index = 1198, + label = "C3H3S + C6H10 <=> C3H4S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS +""", +) + +entry( + index = 1199, + label = "C3H3 + C6H10 <=> C3H4-1 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000887,'cm^3/(mol*s)'), n=4.34, Ea=(41.7563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1200, + label = "C3H5S-2 + C6H10 <=> C3H6S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00113,'cm^3/(mol*s)'), n=4.34, Ea=(77.6132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS +""", +) + +entry( + index = 1201, + label = "C4H7S-2 + C6H10 <=> C4H8S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS +""", +) + +entry( + index = 1202, + label = "C2H3S2 + C6H10 <=> C2H4S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(125.604,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS +""", +) + +entry( + index = 1203, + label = "C3H5S2 + C6H10 <=> C3H6S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000467,'cm^3/(mol*s)'), n=4.34, Ea=(124.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS +""", +) + +entry( + index = 1204, + label = "C3H3S-2 + C6H10 <=> C3H4S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000573,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS +""", +) + +entry( + index = 1205, + label = "C4H5S + C6H10 <=> C4H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000151,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS +""", +) + +entry( + index = 1206, + label = "C7H7S + C6H10 <=> C7H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00027,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS +""", +) + +entry( + index = 1207, + label = "C8H9S + C6H10 <=> C8H10S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS +""", +) + +entry( + index = 1208, + label = "CHS + C6H10 <=> CH2S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0195,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad +""", +) + +entry( + index = 1209, + label = "C6H10 + C2H3S <=> C2H4S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00833,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs +""", +) + +entry( + index = 1210, + label = "CHS2 + C6H10 <=> CH2S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S +""", +) + +entry( + index = 1211, + label = "C6H10 + C3H3S-3 <=> C3H4S-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd +""", +) + +entry( + index = 1212, + label = "C3HS + C6H10 <=> C3H2S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct +""", +) + +entry( + index = 1213, + label = "H + C3H4 <=> H2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;H_rad +""", +) + +entry( + index = 1214, + label = "C3H4 + CH3_r3 <=> CH4b + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_methyl +""", +) + +entry( + index = 1215, + label = "C3H4 + C2H5 <=> C2H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1216, + label = "C3H4 + C3H7 <=> C3H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1217, + label = "C3H4 + C4H9-4 <=> iC4H10b + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3 +""", +) + +entry( + index = 1218, + label = "C3H4 + C3H5 <=> C3H6 + C3H3-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02706,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1219, + label = "C3H4 + C4H7-4 <=> C4H8-4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1220, + label = "C3H4 + C5H9-5 <=> C5H10-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001305,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1221, + label = "C3H4 + C5H7-2 <=> C5H8-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1222, + label = "C3H4 + C6H9 <=> C6H10 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1223, + label = "C3H4 + C4H5-5 <=> C4H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1224, + label = "C3H4 + C5H7-3 <=> C5H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002124,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 1225, + label = "C3H4 + C5H3 <=> C5H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01977,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1226, + label = "C3H4 + C6H5-2 <=> C6H6-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1227, + label = "C3H4 + C7H7 <=> C7H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1228, + label = "C3H4 + C8H9 <=> C8H10 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1229, + label = "C3H4 + C9H11 <=> C9H12 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002595,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1230, + label = "C3H4 + C2H3 <=> C2H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad +""", +) + +entry( + index = 1231, + label = "C3H4 + C3H5-2 <=> C3H6-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1232, + label = "C3H4 + C4H5-3 <=> C4H6-4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd +""", +) + +entry( + index = 1233, + label = "C3H4 + C6H5 <=> C6H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cb_rad +""", +) + +entry( + index = 1234, + label = "C4H3 + C3H4 <=> C4H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct +""", +) + +entry( + index = 1235, + label = "C3H4 + CH3S-2 <=> CH3SH_r2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S +""", +) + +entry( + index = 1236, + label = "C3H4 + C2H5S <=> C2H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01707,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS +""", +) + +entry( + index = 1237, + label = "C3H4 + C3H7S <=> C3H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S +""", +) + +entry( + index = 1238, + label = "C3H4 + C2H3S-2 <=> C2H4S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01335,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS +""", +) + +entry( + index = 1239, + label = "C3H4 + C3H5S <=> C3H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1240, + label = "C3H4 + C4H7S <=> C4H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1241, + label = "C3H4 + C2H3S-3 <=> C2H4S-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1242, + label = "C3H4 + C3H3S <=> C3H4S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0828,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS +""", +) + +entry( + index = 1243, + label = "C3H4 + C3H5S-2 <=> C3H6S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02553,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS +""", +) + +entry( + index = 1244, + label = "C3H4 + C3H3 <=> C3H4-1 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1245, + label = "C3H4 + C4H7S-2 <=> C4H8S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00327,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS +""", +) + +entry( + index = 1246, + label = "C3H4 + C2H3S2 <=> C2H4S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.1641,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS +""", +) + +entry( + index = 1247, + label = "C3H4 + C3H5S2 <=> C3H6S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0435,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS +""", +) + +entry( + index = 1248, + label = "C3H4 + C3H3S-2 <=> C3H4S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0321,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS +""", +) + +entry( + index = 1249, + label = "C3H4 + C4H5S <=> C4H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01266,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS +""", +) + +entry( + index = 1250, + label = "C3H4 + C7H7S <=> C7H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS +""", +) + +entry( + index = 1251, + label = "C3H4 + C8H9S <=> C8H10S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS +""", +) + +entry( + index = 1252, + label = "CHS + C3H4 <=> CH2S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0714,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad +""", +) + +entry( + index = 1253, + label = "C3H4 + C2H3S <=> C2H4S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0456,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs +""", +) + +entry( + index = 1254, + label = "CHS2 + C3H4 <=> CH2S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0675,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S +""", +) + +entry( + index = 1255, + label = "C3H4 + C3H3S-3 <=> C3H4S-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02994,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd +""", +) + +entry( + index = 1256, + label = "C3HS + C3H4 <=> C3H2S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0837,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct +""", +) + +entry( + index = 1257, + label = "H + C4H6 <=> H2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;H_rad +""", +) + +entry( + index = 1258, + label = "C4H6 + CH3_r3 <=> CH4b + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_methyl +""", +) + +entry( + index = 1259, + label = "C4H6 + C2H5 <=> C2H6 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs +""", +) + +entry( + index = 1260, + label = "C4H6 + C3H7 <=> C3H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1261, + label = "C4H6 + C4H9-4 <=> iC4H10b + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001514,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3 +""", +) + +entry( + index = 1262, + label = "C4H6 + C3H5 <=> C3H6 + C4H5-5", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01952,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd +""", +) + +entry( + index = 1263, + label = "C4H6 + C4H7-4 <=> C4H8-4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs +""", +) + +entry( + index = 1264, + label = "C4H6 + C5H9-5 <=> C5H10-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2 +""", +) + +entry( + index = 1265, + label = "C4H6 + C5H7-2 <=> C5H8-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00626,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd +""", +) + +entry( + index = 1266, + label = "C4H6 + C6H9 <=> C6H10 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00023,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs +""", +) + +entry( + index = 1267, + label = "C3H3-2 + C4H6 <=> C3H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct +""", +) + +entry( + index = 1268, + label = "C4H6 + C5H7-3 <=> C5H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001024,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2 +""", +) + +entry( + index = 1269, + label = "C5H3 + C4H6 <=> C5H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01172,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt +""", +) + +entry( + index = 1270, + label = "C6H5-2 + C4H6 <=> C6H6-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs +""", +) + +entry( + index = 1271, + label = "C4H6 + C7H7 <=> C7H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb +""", +) + +entry( + index = 1272, + label = "C4H6 + C8H9 <=> C8H10 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs +""", +) + +entry( + index = 1273, + label = "C4H6 + C9H11 <=> C9H12 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001252,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2 +""", +) + +entry( + index = 1274, + label = "C4H6 + C2H3 <=> C2H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad +""", +) + +entry( + index = 1275, + label = "C4H6 + C3H5-2 <=> C3H6-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1276, + label = "C4H6 + C4H5-3 <=> C4H6-4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd +""", +) + +entry( + index = 1277, + label = "C4H6 + C6H5 <=> C6H6 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0232,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad +""", +) + +entry( + index = 1278, + label = "C4H3 + C4H6 <=> C4H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00198,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct +""", +) + +entry( + index = 1279, + label = "C4H6 + CH3S-2 <=> CH3SH_r2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S +""", +) + +entry( + index = 1280, + label = "C4H6 + C2H5S <=> C2H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS +""", +) + +entry( + index = 1281, + label = "C4H6 + C3H7S <=> C3H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0056,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S +""", +) + +entry( + index = 1282, + label = "C4H6 + C2H3S-2 <=> C2H4S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS +""", +) + +entry( + index = 1283, + label = "C4H6 + C3H5S <=> C3H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01022,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs +""", +) + +entry( + index = 1284, + label = "C4H6 + C4H7S <=> C4H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2 +""", +) + +entry( + index = 1285, + label = "C4H6 + C2H3S-3 <=> C2H4S-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00632,'cm^3/(mol*s)'), n=4.34, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1286, + label = "C4H6 + C3H3S <=> C3H4S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.073,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS +""", +) + +entry( + index = 1287, + label = "C4H6 + C3H5S-2 <=> C3H6S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01778,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS +""", +) + +entry( + index = 1288, + label = "C4H6 + C4H7S-2 <=> C4H8S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001868,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS +""", +) + +entry( + index = 1289, + label = "C4H6 + C3H3 <=> C3H4-1 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01104,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1290, + label = "C4H6 + C2H3S2 <=> C2H4S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS +""", +) + +entry( + index = 1291, + label = "C4H6 + C3H5S2 <=> C3H6S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0206,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS +""", +) + +entry( + index = 1292, + label = "C4H6 + C3H3S-2 <=> C3H4S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS +""", +) + +entry( + index = 1293, + label = "C4H6 + C4H5S <=> C4H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS +""", +) + +entry( + index = 1294, + label = "C4H6 + C7H7S <=> C7H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS +""", +) + +entry( + index = 1295, + label = "C4H6 + C8H9S <=> C8H10S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001256,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS +""", +) + +entry( + index = 1296, + label = "CHS + C4H6 <=> CH2S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad +""", +) + +entry( + index = 1297, + label = "C4H6 + C2H3S <=> C2H4S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0328,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs +""", +) + +entry( + index = 1298, + label = "CHS2 + C4H6 <=> CH2S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0572,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S +""", +) + +entry( + index = 1299, + label = "C4H6 + C3H3S-3 <=> C3H4S-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd +""", +) + +entry( + index = 1300, + label = "C4H6 + C3HS <=> C3H2S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0738,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct +""", +) + +entry( + index = 1301, + label = "H + C5H8 <=> H2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.414,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad +""", +) + +entry( + index = 1302, + label = "C5H8 + CH3_r3 <=> CH4b + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0098,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl +""", +) + +entry( + index = 1303, + label = "C5H8 + C2H5 <=> C2H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000921,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1304, + label = "C5H8 + C3H7 <=> C3H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000711,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1305, + label = "C5H8 + C4H9-4 <=> iC4H10b + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3 +""", +) + +entry( + index = 1306, + label = "C5H8 + C3H5 <=> C3H6 + C5H7-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00926,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1307, + label = "C5H8 + C4H7-4 <=> C4H8-4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00192,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1308, + label = "C5H8 + C5H9-5 <=> C5H10-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000199,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1309, + label = "C5H8 + C5H7-2 <=> C5H8-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1310, + label = "C5H8 + C6H9 <=> C6H10 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1311, + label = "C5H8 + C3H3-2 <=> C3H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct +""", +) + +entry( + index = 1312, + label = "C4H5-5 + C5H8 <=> C4H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00129,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1313, + label = "C5H3 + C5H8 <=> C5H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00456,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1314, + label = "C6H5-2 + C5H8 <=> C6H6-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000123,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1315, + label = "C5H8 + C7H7 <=> C7H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1316, + label = "C5H8 + C8H9 <=> C8H10 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00121,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1317, + label = "C5H8 + C9H11 <=> C9H12 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1318, + label = "C5H8 + C2H3 <=> C2H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad +""", +) + +entry( + index = 1319, + label = "C5H8 + C3H5-2 <=> C3H6-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00399,'cm^3/(mol*s)'), n=4.34, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1320, + label = "C5H8 + C4H5-3 <=> C4H6-4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00488,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd +""", +) + +entry( + index = 1321, + label = "C5H8 + C6H5 <=> C6H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad +""", +) + +entry( + index = 1322, + label = "C5H8 + C4H3 <=> C4H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct +""", +) + +entry( + index = 1323, + label = "C5H8 + CH3S-2 <=> CH3SH_r2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S +""", +) + +entry( + index = 1324, + label = "C5H8 + C2H5S <=> C2H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00539,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS +""", +) + +entry( + index = 1325, + label = "C5H8 + C3H7S <=> C3H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00209,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S +""", +) + +entry( + index = 1326, + label = "C5H8 + C2H3S-2 <=> C2H4S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS +""", +) + +entry( + index = 1327, + label = "C5H8 + C3H5S <=> C3H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1328, + label = "C5H8 + C4H7S <=> C4H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1329, + label = "C2H3S-3 + C5H8 <=> C2H4S-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(-33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1330, + label = "C5H8 + C3H3S <=> C3H4S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS +""", +) + +entry( + index = 1331, + label = "C5H8 + C3H5S-2 <=> C3H6S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00813,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS +""", +) + +entry( + index = 1332, + label = "C5H8 + C4H7S-2 <=> C4H8S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000697,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS +""", +) + +entry( + index = 1333, + label = "C5H8 + C2H3S2 <=> C2H4S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS +""", +) + +entry( + index = 1334, + label = "C5H8 + C3H3 <=> C3H4-1 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1335, + label = "C5H8 + C3H5S2 <=> C3H6S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00643,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS +""", +) + +entry( + index = 1336, + label = "C3H3S-2 + C5H8 <=> C3H4S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS +""", +) + +entry( + index = 1337, + label = "C5H8 + C4H5S <=> C4H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00269,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS +""", +) + +entry( + index = 1338, + label = "C5H8 + C7H7S <=> C7H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS +""", +) + +entry( + index = 1339, + label = "C5H8 + C8H9S <=> C8H10S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000469,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS +""", +) + +entry( + index = 1340, + label = "CHS + C5H8 <=> CH2S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0364,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad +""", +) + +entry( + index = 1341, + label = "C5H8 + C2H3S <=> C2H4S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs +""", +) + +entry( + index = 1342, + label = "C5H8 + CHS2 <=> CH2S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0319,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S +""", +) + +entry( + index = 1343, + label = "C5H8 + C3H3S-3 <=> C3H4S-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd +""", +) + +entry( + index = 1344, + label = "C5H8 + C3HS <=> C3H2S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0427,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct +""", +) + +entry( + index = 1345, + label = "H + C5H4 <=> H2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.798,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;H_rad +""", +) + +entry( + index = 1346, + label = "C5H4 + CH3_r3 <=> CH4b + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01892,'cm^3/(mol*s)'), n=4.34, Ea=(44.8525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_methyl +""", +) + +entry( + index = 1347, + label = "C5H4 + C2H5 <=> C2H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(28.1583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs +""", +) + +entry( + index = 1348, + label = "C5H4 + C3H7 <=> C3H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00208,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC +""", +) + +entry( + index = 1349, + label = "C5H4 + C4H9-4 <=> iC4H10b + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001714,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3 +""", +) + +entry( + index = 1350, + label = "C5H4 + C3H5 <=> C3H6 + C5H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(82.1319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd +""", +) + +entry( + index = 1351, + label = "C5H4 + C4H7-4 <=> C4H8-4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(70.2494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs +""", +) + +entry( + index = 1352, + label = "C5H4 + C5H9-5 <=> C5H10-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(65.7306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2 +""", +) + +entry( + index = 1353, + label = "C5H4 + C5H7-2 <=> C5H8-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0007,'cm^3/(mol*s)'), n=4.34, Ea=(108.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd +""", +) + +entry( + index = 1354, + label = "C5H4 + C6H9 <=> C6H10 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.58e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs +""", +) + +entry( + index = 1355, + label = "C5H4 + C3H3-2 <=> C3H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01084,'cm^3/(mol*s)'), n=4.34, Ea=(77.1111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct +""", +) + +entry( + index = 1356, + label = "C5H4 + C4H5-5 <=> C4H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00294,'cm^3/(mol*s)'), n=4.34, Ea=(64.2662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs +""", +) + +entry( + index = 1357, + label = "C5H7-3 + C5H4 <=> C5H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000906,'cm^3/(mol*s)'), n=4.34, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2 +""", +) + +entry( + index = 1358, + label = "C5H4 + C6H5-2 <=> C6H6-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000268,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs +""", +) + +entry( + index = 1359, + label = "C5H4 + C7H7 <=> C7H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(71.3037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb +""", +) + +entry( + index = 1360, + label = "C5H4 + C8H9 <=> C8H10 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001106,'cm^3/(mol*s)'), n=4.34, Ea=(60.3584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs +""", +) + +entry( + index = 1361, + label = "C5H4 + C9H11 <=> C9H12 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.46e-05,'cm^3/(mol*s)'), n=4.34, Ea=(61.965,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2 +""", +) + +entry( + index = 1362, + label = "C5H4 + C2H3 <=> C2H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad +""", +) + +entry( + index = 1363, + label = "C5H4 + C3H5-2 <=> C3H6-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC +""", +) + +entry( + index = 1364, + label = "C5H4 + C4H5-3 <=> C4H6-4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00942,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd +""", +) + +entry( + index = 1365, + label = "C5H4 + C6H5 <=> C6H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad +""", +) + +entry( + index = 1366, + label = "C4H3 + C5H4 <=> C4H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct +""", +) + +entry( + index = 1367, + label = "C5H4 + CH3S-2 <=> CH3SH_r2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00474,'cm^3/(mol*s)'), n=4.34, Ea=(52.4674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S +""", +) + +entry( + index = 1368, + label = "C5H4 + C2H5S <=> C2H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS +""", +) + +entry( + index = 1369, + label = "C5H4 + C3H7S <=> C3H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S +""", +) + +entry( + index = 1370, + label = "C5H4 + C2H3S-2 <=> C2H4S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00278,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS +""", +) + +entry( + index = 1371, + label = "C5H4 + C3H5S <=> C3H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00356,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs +""", +) + +entry( + index = 1372, + label = "C5H4 + C4H7S <=> C4H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2 +""", +) + +entry( + index = 1373, + label = "C5H4 + C2H3S-3 <=> C2H4S-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS +""", +) + +entry( + index = 1374, + label = "C5H4 + C3H3S <=> C3H4S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0816,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS +""", +) + +entry( + index = 1375, + label = "C5H4 + C3H5S-2 <=> C3H6S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(86.9435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS +""", +) + +entry( + index = 1376, + label = "C5H4 + C4H7S-2 <=> C4H8S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000544,'cm^3/(mol*s)'), n=4.34, Ea=(82.4666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS +""", +) + +entry( + index = 1377, + label = "C5H4 + C2H3S2 <=> C2H4S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(134.934,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS +""", +) + +entry( + index = 1378, + label = "C5H4 + C3H5S2 <=> C3H6S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0059,'cm^3/(mol*s)'), n=4.34, Ea=(133.679,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS +""", +) + +entry( + index = 1379, + label = "C5H4 + C3H3 <=> C3H4-1 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(51.0866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H +""", +) + +entry( + index = 1380, + label = "C5H4 + C3H3S-2 <=> C3H4S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01612,'cm^3/(mol*s)'), n=4.34, Ea=(70.4586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS +""", +) + +entry( + index = 1381, + label = "C4H5S + C5H4 <=> C4H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(65.8562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS +""", +) + +entry( + index = 1382, + label = "C5H4 + C7H7S <=> C7H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001234,'cm^3/(mol*s)'), n=4.34, Ea=(74.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS +""", +) + +entry( + index = 1383, + label = "C5H4 + C8H9S <=> C8H10S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000366,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS +""", +) + +entry( + index = 1384, + label = "CHS + C5H4 <=> CH2S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0704,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad +""", +) + +entry( + index = 1385, + label = "C5H4 + C2H3S <=> C2H4S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0368,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs +""", +) + +entry( + index = 1386, + label = "C5H4 + CHS2 <=> CH2S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S +""", +) + +entry( + index = 1387, + label = "C5H4 + C3H3S-3 <=> C3H4S-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd +""", +) + +entry( + index = 1388, + label = "C5H4 + C3HS <=> C3H2S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0824,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct +""", +) + +entry( + index = 1389, + label = "H + C6H6-2 <=> H2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.44,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;H_rad +""", +) + +entry( + index = 1390, + label = "C6H6-2 + CH3_r3 <=> CH4b + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(47.321,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_methyl +""", +) + +entry( + index = 1391, + label = "C6H6-2 + C2H5 <=> C2H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs +""", +) + +entry( + index = 1392, + label = "C6H6-2 + C3H7 <=> C3H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000764,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC +""", +) + +entry( + index = 1393, + label = "C6H6-2 + C4H9-4 <=> iC4H10b + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000515,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3 +""", +) + +entry( + index = 1394, + label = "C6H6-2 + C3H5 <=> C3H6 + C6H5-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(84.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd +""", +) + +entry( + index = 1395, + label = "C6H6-2 + C4H7-4 <=> C4H8-4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000648,'cm^3/(mol*s)'), n=4.34, Ea=(72.7179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs +""", +) + +entry( + index = 1396, + label = "C6H6-2 + C5H9-5 <=> C5H10-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2 +""", +) + +entry( + index = 1397, + label = "C6H6-2 + C5H7-2 <=> C5H8-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(110.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd +""", +) + +entry( + index = 1398, + label = "C6H6-2 + C6H9 <=> C6H10 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.8e-06,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs +""", +) + +entry( + index = 1399, + label = "C6H6-2 + C3H3-2 <=> C3H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00491,'cm^3/(mol*s)'), n=4.34, Ea=(79.5797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct +""", +) + +entry( + index = 1400, + label = "C6H6-2 + C4H5-5 <=> C4H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.34, Ea=(66.7348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs +""", +) + +entry( + index = 1401, + label = "C6H6-2 + C5H7-3 <=> C5H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(64.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2 +""", +) + +entry( + index = 1402, + label = "C5H3 + C6H6-2 <=> C5H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00299,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt +""", +) + +entry( + index = 1403, + label = "C6H6-2 + C7H7 <=> C7H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(73.7723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb +""", +) + +entry( + index = 1404, + label = "C6H6-2 + C8H9 <=> C8H10 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000409,'cm^3/(mol*s)'), n=4.34, Ea=(62.8269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs +""", +) + +entry( + index = 1405, + label = "C6H6-2 + C9H11 <=> C9H12 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.35e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2 +""", +) + +entry( + index = 1406, + label = "C6H6-2 + C2H3 <=> C2H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad +""", +) + +entry( + index = 1407, + label = "C6H6-2 + C3H5-2 <=> C3H6-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC +""", +) + +entry( + index = 1408, + label = "C6H6-2 + C4H5-3 <=> C4H6-4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd +""", +) + +entry( + index = 1409, + label = "C6H6-2 + C6H5 <=> C6H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(-27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cb_rad +""", +) + +entry( + index = 1410, + label = "C6H6-2 + C4H3 <=> C4H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct +""", +) + +entry( + index = 1411, + label = "C6H6-2 + CH3S-2 <=> CH3SH_r2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00252,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S +""", +) + +entry( + index = 1412, + label = "C6H6-2 + C2H5S <=> C2H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS +""", +) + +entry( + index = 1413, + label = "C6H6-2 + C3H7S <=> C3H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S +""", +) + +entry( + index = 1414, + label = "C6H6-2 + C2H3S-2 <=> C2H4S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(30.8361,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS +""", +) + +entry( + index = 1415, + label = "C6H6-2 + C3H5S <=> C3H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs +""", +) + +entry( + index = 1416, + label = "C6H6-2 + C4H7S <=> C4H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2 +""", +) + +entry( + index = 1417, + label = "C6H6-2 + C2H3S-3 <=> C2H4S-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000825,'cm^3/(mol*s)'), n=4.34, Ea=(-51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS +""", +) + +entry( + index = 1418, + label = "C6H6-2 + C3H3S <=> C3H4S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.045,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS +""", +) + +entry( + index = 1419, + label = "C6H6-2 + C3H5S-2 <=> C3H6S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(89.4121,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS +""", +) + +entry( + index = 1420, + label = "C6H6-2 + C4H7S-2 <=> C4H8S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS +""", +) + +entry( + index = 1421, + label = "C6H6-2 + C2H3S2 <=> C2H4S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(137.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS +""", +) + +entry( + index = 1422, + label = "C6H6-2 + C3H5S2 <=> C3H6S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00175,'cm^3/(mol*s)'), n=4.34, Ea=(136.147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS +""", +) + +entry( + index = 1423, + label = "C6H6-2 + C3H3S-2 <=> C3H4S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00703,'cm^3/(mol*s)'), n=4.34, Ea=(72.9271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS +""", +) + +entry( + index = 1424, + label = "C6H6-2 + C3H3 <=> C3H4-1 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00177,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H +""", +) + +entry( + index = 1425, + label = "C4H5S + C6H6-2 <=> C4H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00185,'cm^3/(mol*s)'), n=4.34, Ea=(68.3247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS +""", +) + +entry( + index = 1426, + label = "C6H6-2 + C7H7S <=> C7H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000538,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS +""", +) + +entry( + index = 1427, + label = "C6H6-2 + C8H9S <=> C8H10S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS +""", +) + +entry( + index = 1428, + label = "CHS + C6H6-2 <=> CH2S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad +""", +) + +entry( + index = 1429, + label = "C6H6-2 + C2H3S <=> C2H4S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0166,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs +""", +) + +entry( + index = 1430, + label = "C6H6-2 + CHS2 <=> CH2S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0279,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S +""", +) + +entry( + index = 1431, + label = "C6H6-2 + C3H3S-3 <=> C3H4S-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd +""", +) + +entry( + index = 1432, + label = "C3HS + C6H6-2 <=> C3H2S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0454,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct +""", +) + +entry( + index = 1433, + label = "H + C7H8 <=> H2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.2214,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;H_rad +""", +) + +entry( + index = 1434, + label = "CH3_r3 + C7H8 <=> CH4b + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00525,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_methyl +""", +) + +entry( + index = 1435, + label = "C2H5 + C7H8 <=> C2H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000738,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs +""", +) + +entry( + index = 1436, + label = "C7H8 + C3H7 <=> C3H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000855,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 1437, + label = "C7H8 + C4H9-4 <=> iC4H10b + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000861,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3 +""", +) + +entry( + index = 1438, + label = "C3H5 + C7H8 <=> C3H6 + C7H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd +""", +) + +entry( + index = 1439, + label = "C4H7-4 + C7H8 <=> C4H8-4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002283,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs +""", +) + +entry( + index = 1440, + label = "C5H9-5 + C7H8 <=> C5H10-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2 +""", +) + +entry( + index = 1441, + label = "C5H7-2 + C7H8 <=> C5H8-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd +""", +) + +entry( + index = 1442, + label = "C6H9 + C7H8 <=> C6H10 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0001293,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs +""", +) + +entry( + index = 1443, + label = "C3H3-2 + C7H8 <=> C3H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001881,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct +""", +) + +entry( + index = 1444, + label = "C4H5-5 + C7H8 <=> C4H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000618,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs +""", +) + +entry( + index = 1445, + label = "C5H7-3 + C7H8 <=> C5H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002331,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2 +""", +) + +entry( + index = 1446, + label = "C5H3 + C7H8 <=> C5H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000876,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt +""", +) + +entry( + index = 1447, + label = "C6H5-2 + C7H8 <=> C6H6-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs +""", +) + +entry( + index = 1448, + label = "C7H8 + C8H9 <=> C8H10 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs +""", +) + +entry( + index = 1449, + label = "C7H8 + C9H11 <=> C9H12 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.08e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2 +""", +) + +entry( + index = 1450, + label = "C2H3 + C7H8 <=> C2H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad +""", +) + +entry( + index = 1451, + label = "C3H5-2 + C7H8 <=> C3H6-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00321,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 1452, + label = "C4H5-3 + C7H8 <=> C4H6-4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd +""", +) + +entry( + index = 1453, + label = "C6H5 + C7H8 <=> C6H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cb_rad +""", +) + +entry( + index = 1454, + label = "C4H3 + C7H8 <=> C4H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct +""", +) + +entry( + index = 1455, + label = "CH3S-2 + C7H8 <=> CH3SH_r2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001659,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S +""", +) + +entry( + index = 1456, + label = "C2H5S + C7H8 <=> C2H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00465,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS +""", +) + +entry( + index = 1457, + label = "C3H7S + C7H8 <=> C3H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S +""", +) + +entry( + index = 1458, + label = "C2H3S-2 + C7H8 <=> C2H4S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002649,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS +""", +) + +entry( + index = 1459, + label = "C3H5S + C7H8 <=> C3H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00411,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs +""", +) + +entry( + index = 1460, + label = "C4H7S + C7H8 <=> C4H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001899,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2 +""", +) + +entry( + index = 1461, + label = "C2H3S-3 + C7H8 <=> C2H4S-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002082,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 1462, + label = "C3H3S + C7H8 <=> C3H4S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02259,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS +""", +) + +entry( + index = 1463, + label = "C3H5S-2 + C7H8 <=> C3H6S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00696,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS +""", +) + +entry( + index = 1464, + label = "C4H7S-2 + C7H8 <=> C4H8S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000894,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS +""", +) + +entry( + index = 1465, + label = "C2H3S2 + C7H8 <=> C2H4S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0327,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS +""", +) + +entry( + index = 1466, + label = "C3H5S2 + C7H8 <=> C3H6S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS +""", +) + +entry( + index = 1467, + label = "C3H3S-2 + C7H8 <=> C3H4S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS +""", +) + +entry( + index = 1468, + label = "C4H5S + C7H8 <=> C4H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001389,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS +""", +) + +entry( + index = 1469, + label = "C3H3 + C7H8 <=> C3H4-1 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H +""", +) + +entry( + index = 1470, + label = "C7H7S + C7H8 <=> C7H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS +""", +) + +entry( + index = 1471, + label = "C8H9S + C7H8 <=> C8H10S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS +""", +) + +entry( + index = 1472, + label = "CHS + C7H8 <=> CH2S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01947,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad +""", +) + +entry( + index = 1473, + label = "C7H8 + C2H3S <=> C2H4S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs +""", +) + +entry( + index = 1474, + label = "CHS2 + C7H8 <=> CH2S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01836,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S +""", +) + +entry( + index = 1475, + label = "C3H3S-3 + C7H8 <=> C3H4S-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd +""", +) + +entry( + index = 1476, + label = "C3HS + C7H8 <=> C3H2S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02283,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct +""", +) + +entry( + index = 1477, + label = "H + C8H10 <=> H2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.218,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;H_rad +""", +) + +entry( + index = 1478, + label = "CH3_r3 + C8H10 <=> CH4b + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_methyl +""", +) + +entry( + index = 1479, + label = "C2H5 + C8H10 <=> C2H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000594,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs +""", +) + +entry( + index = 1480, + label = "C8H10 + C3H7 <=> C3H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000562,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1481, + label = "C8H10 + C4H9-4 <=> iC4H10b + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00046,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3 +""", +) + +entry( + index = 1482, + label = "C3H5 + C8H10 <=> C3H6 + C8H9", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd +""", +) + +entry( + index = 1483, + label = "C4H7-4 + C8H10 <=> C4H8-4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001506,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs +""", +) + +entry( + index = 1484, + label = "C5H9-5 + C8H10 <=> C5H10-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001916,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2 +""", +) + +entry( + index = 1485, + label = "C5H7-2 + C8H10 <=> C5H8-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001908,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd +""", +) + +entry( + index = 1486, + label = "C6H9 + C8H10 <=> C6H10 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs +""", +) + +entry( + index = 1487, + label = "C3H3-2 + C8H10 <=> C3H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct +""", +) + +entry( + index = 1488, + label = "C4H5-5 + C8H10 <=> C4H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000408,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs +""", +) + +entry( + index = 1489, + label = "C5H7-3 + C8H10 <=> C5H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001256,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2 +""", +) + +entry( + index = 1490, + label = "C5H3 + C8H10 <=> C5H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00058,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt +""", +) + +entry( + index = 1491, + label = "C6H5-2 + C8H10 <=> C6H6-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.91e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs +""", +) + +entry( + index = 1492, + label = "C7H7 + C8H10 <=> C7H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb +""", +) + +entry( + index = 1493, + label = "C9H11 + C8H10 <=> C9H12 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2 +""", +) + +entry( + index = 1494, + label = "C2H3 + C8H10 <=> C2H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad +""", +) + +entry( + index = 1495, + label = "C3H5-2 + C8H10 <=> C3H6-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1496, + label = "C4H5-3 + C8H10 <=> C4H6-4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd +""", +) + +entry( + index = 1497, + label = "C6H5 + C8H10 <=> C6H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad +""", +) + +entry( + index = 1498, + label = "C4H3 + C8H10 <=> C4H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000604,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct +""", +) + +entry( + index = 1499, + label = "CH3S-2 + C8H10 <=> CH3SH_r2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S +""", +) + +entry( + index = 1500, + label = "C2H5S + C8H10 <=> C2H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS +""", +) + +entry( + index = 1501, + label = "C3H7S + C8H10 <=> C3H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001708,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S +""", +) + +entry( + index = 1502, + label = "C2H3S-2 + C8H10 <=> C2H4S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001782,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS +""", +) + +entry( + index = 1503, + label = "C3H5S + C8H10 <=> C3H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs +""", +) + +entry( + index = 1504, + label = "C4H7S + C8H10 <=> C4H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000852,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2 +""", +) + +entry( + index = 1505, + label = "C2H3S-3 + C8H10 <=> C2H4S-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0014,'cm^3/(mol*s)'), n=4.34, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1506, + label = "C3H3S + C8H10 <=> C3H4S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS +""", +) + +entry( + index = 1507, + label = "C3H5S-2 + C8H10 <=> C3H6S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS +""", +) + +entry( + index = 1508, + label = "C4H7S-2 + C8H10 <=> C4H8S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000568,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS +""", +) + +entry( + index = 1509, + label = "C2H3S2 + C8H10 <=> C2H4S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS +""", +) + +entry( + index = 1510, + label = "C3H5S2 + C8H10 <=> C3H6S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS +""", +) + +entry( + index = 1511, + label = "C3H3S-2 + C8H10 <=> C3H4S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00274,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS +""", +) + +entry( + index = 1512, + label = "C4H5S + C8H10 <=> C4H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000884,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS +""", +) + +entry( + index = 1513, + label = "C7H7S + C8H10 <=> C7H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS +""", +) + +entry( + index = 1514, + label = "C3H3 + C8H10 <=> C3H4-1 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00336,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1515, + label = "C8H9S + C8H10 <=> C8H10S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS +""", +) + +entry( + index = 1516, + label = "CHS + C8H10 <=> CH2S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01918,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad +""", +) + +entry( + index = 1517, + label = "C8H10 + C2H3S <=> C2H4S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs +""", +) + +entry( + index = 1518, + label = "CHS2 + C8H10 <=> CH2S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01742,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S +""", +) + +entry( + index = 1519, + label = "C3H3S-3 + C8H10 <=> C3H4S-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd +""", +) + +entry( + index = 1520, + label = "C3HS + C8H10 <=> C3H2S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct +""", +) + +entry( + index = 1521, + label = "H + C9H12 <=> H2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0948,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad +""", +) + +entry( + index = 1522, + label = "CH3_r3 + C9H12 <=> CH4b + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl +""", +) + +entry( + index = 1523, + label = "C2H5 + C9H12 <=> C2H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000211,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs +""", +) + +entry( + index = 1524, + label = "C9H12 + C3H7 <=> C3H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000163,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 1525, + label = "C9H12 + C4H9-4 <=> iC4H10b + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000109,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3 +""", +) + +entry( + index = 1526, + label = "C3H5 + C9H12 <=> C3H6 + C9H11", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00212,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd +""", +) + +entry( + index = 1527, + label = "C4H7-4 + C9H12 <=> C4H8-4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000439,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs +""", +) + +entry( + index = 1528, + label = "C5H9-5 + C9H12 <=> C5H10-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.56e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2 +""", +) + +entry( + index = 1529, + label = "C5H7-2 + C9H12 <=> C5H8-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000559,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd +""", +) + +entry( + index = 1530, + label = "C6H9 + C9H12 <=> C6H10 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.67e-05,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs +""", +) + +entry( + index = 1531, + label = "C3H3-2 + C9H12 <=> C3H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct +""", +) + +entry( + index = 1532, + label = "C4H5-5 + C9H12 <=> C4H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs +""", +) + +entry( + index = 1533, + label = "C5H7-3 + C9H12 <=> C5H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.99e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2 +""", +) + +entry( + index = 1534, + label = "C5H3 + C9H12 <=> C5H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt +""", +) + +entry( + index = 1535, + label = "C6H5-2 + C9H12 <=> C6H6-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.57e-06,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs +""", +) + +entry( + index = 1536, + label = "C7H7 + C9H12 <=> C7H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb +""", +) + +entry( + index = 1537, + label = "C8H9 + C9H12 <=> C8H10 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000277,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs +""", +) + +entry( + index = 1538, + label = "C2H3 + C9H12 <=> C2H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad +""", +) + +entry( + index = 1539, + label = "C3H5-2 + C9H12 <=> C3H6-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000914,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 1540, + label = "C4H5-3 + C9H12 <=> C4H6-4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00112,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd +""", +) + +entry( + index = 1541, + label = "C6H5 + C9H12 <=> C6H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad +""", +) + +entry( + index = 1542, + label = "C3H3 + C9H12 <=> C3H4-1 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H +""", +) + +entry( + index = 1543, + label = "CH3S-2 + C9H12 <=> CH3SH_r2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00066,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S +""", +) + +entry( + index = 1544, + label = "C2H5S + C9H12 <=> C2H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS +""", +) + +entry( + index = 1545, + label = "C3H7S + C9H12 <=> C3H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S +""", +) + +entry( + index = 1546, + label = "C2H3S-2 + C9H12 <=> C2H4S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00053,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS +""", +) + +entry( + index = 1547, + label = "C3H5S + C9H12 <=> C3H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000551,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs +""", +) + +entry( + index = 1548, + label = "C4H7S + C9H12 <=> C4H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000169,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2 +""", +) + +entry( + index = 1549, + label = "C2H3S-3 + C9H12 <=> C2H4S-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000417,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 1550, + label = "C3H3S + C9H12 <=> C3H4S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS +""", +) + +entry( + index = 1551, + label = "C3H5S-2 + C9H12 <=> C3H6S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00186,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS +""", +) + +entry( + index = 1552, + label = "C4H7S-2 + C9H12 <=> C4H8S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00016,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS +""", +) + +entry( + index = 1553, + label = "C2H3S2 + C9H12 <=> C2H4S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00606,'cm^3/(mol*s)'), n=4.34, Ea=(72.969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS +""", +) + +entry( + index = 1554, + label = "C3H5S2 + C9H12 <=> C3H6S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(71.7138,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS +""", +) + +entry( + index = 1555, + label = "C3H3S-2 + C9H12 <=> C3H4S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000946,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS +""", +) + +entry( + index = 1556, + label = "C4H5S + C9H12 <=> C4H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000248,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS +""", +) + +entry( + index = 1557, + label = "C7H7S + C9H12 <=> C7H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000447,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS +""", +) + +entry( + index = 1558, + label = "C8H9S + C9H12 <=> C8H10S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000108,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS +""", +) + +entry( + index = 1559, + label = "CHS + C9H12 <=> CH2S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00835,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad +""", +) + +entry( + index = 1560, + label = "C4H3 + C9H12 <=> C4H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000263,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct +""", +) + +entry( + index = 1561, + label = "C9H12 + C2H3S <=> C2H4S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00355,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs +""", +) + +entry( + index = 1562, + label = "CHS2 + C9H12 <=> CH2S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00731,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S +""", +) + +entry( + index = 1563, + label = "C3H3S-3 + C9H12 <=> C3H4S-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd +""", +) + +entry( + index = 1564, + label = "C3HS + C9H12 <=> C3H2S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00978,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct +""", +) + +entry( + index = 1565, + label = "H + C2H4 <=> H2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.448,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;H_rad +""", +) + +entry( + index = 1566, + label = "CH3_r3 + C2H4 <=> CH4b + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03432,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_methyl +""", +) + +entry( + index = 1567, + label = "C2H4 + C3H7 <=> C3H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00832,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 1568, + label = "C2H4 + C4H9-4 <=> iC4H10b + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01016,'cm^3/(mol*s)'), n=4.34, Ea=(54.4757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3 +""", +) + +entry( + index = 1569, + label = "C2H4 + C3H5 <=> C3H6 + C2H3", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.1856,'cm^3/(mol*s)'), n=4.34, Ea=(123.93,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd +""", +) + +entry( + index = 1570, + label = "C2H4 + C4H7-4 <=> C4H8-4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(112.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs +""", +) + +entry( + index = 1571, + label = "C5H9-5 + C2H4 <=> C5H10-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2 +""", +) + +entry( + index = 1572, + label = "C5H7-2 + C2H4 <=> C5H8-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.28,'cm^3/(mol*s)'), n=4.34, Ea=(150.247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd +""", +) + +entry( + index = 1573, + label = "C2H4 + C6H9 <=> C6H10 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01532,'cm^3/(mol*s)'), n=4.34, Ea=(142.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs +""", +) + +entry( + index = 1574, + label = "C3H3-2 + C2H4 <=> C3H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(118.909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct +""", +) + +entry( + index = 1575, + label = "C4H5-5 + C2H4 <=> C4H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01904,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs +""", +) + +entry( + index = 1576, + label = "C5H7-3 + C2H4 <=> C5H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00872,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2 +""", +) + +entry( + index = 1577, + label = "C5H3 + C2H4 <=> C5H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt +""", +) + +entry( + index = 1578, + label = "C6H5-2 + C2H4 <=> C6H6-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs +""", +) + +entry( + index = 1579, + label = "C2H4 + C7H7 <=> C7H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.086,'cm^3/(mol*s)'), n=4.34, Ea=(113.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb +""", +) + +entry( + index = 1580, + label = "C2H4 + C8H9 <=> C8H10 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(102.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs +""", +) + +entry( + index = 1581, + label = "C2H4 + C9H11 <=> C9H12 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.002652,'cm^3/(mol*s)'), n=4.34, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2 +""", +) + +entry( + index = 1582, + label = "C3H5-2 + C2H4 <=> C3H6-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02548,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 1583, + label = "C4H5-3 + C2H4 <=> C4H6-4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01708,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd +""", +) + +entry( + index = 1584, + label = "C2H4 + C6H5 <=> C6H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cb_rad +""", +) + +entry( + index = 1585, + label = "C3H3 + C2H4 <=> C3H4-1 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H +""", +) + +entry( + index = 1586, + label = "CH3S-2 + C2H4 <=> CH3SH_r2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01372,'cm^3/(mol*s)'), n=4.34, Ea=(94.2655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S +""", +) + +entry( + index = 1587, + label = "C2H5S + C2H4 <=> C2H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(82.383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS +""", +) + +entry( + index = 1588, + label = "C3H7S + C2H4 <=> C3H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03316,'cm^3/(mol*s)'), n=4.34, Ea=(72.2995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S +""", +) + +entry( + index = 1589, + label = "C2H4 + C2H3S-2 <=> C2H4S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(112.968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS +""", +) + +entry( + index = 1590, + label = "C3H5S + C2H4 <=> C3H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2128,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs +""", +) + +entry( + index = 1591, + label = "C2H4 + C4H7S <=> C4H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1196,'cm^3/(mol*s)'), n=4.34, Ea=(135.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2 +""", +) + +entry( + index = 1592, + label = "C2H3S-3 + C2H4 <=> C2H4S-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.088,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 1593, + label = "C3H3S + C2H4 <=> C3H4S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.148,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS +""", +) + +entry( + index = 1594, + label = "C3H5S-2 + C2H4 <=> C3H6S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2216,'cm^3/(mol*s)'), n=4.34, Ea=(128.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS +""", +) + +entry( + index = 1595, + label = "C4H7S-2 + C2H4 <=> C4H8S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.03476,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS +""", +) + +entry( + index = 1596, + label = "C2H3S2 + C2H4 <=> C2H4S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.744,'cm^3/(mol*s)'), n=4.34, Ea=(176.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS +""", +) + +entry( + index = 1597, + label = "C3H5S2 + C2H4 <=> C3H6S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.564,'cm^3/(mol*s)'), n=4.34, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS +""", +) + +entry( + index = 1598, + label = "C3H3S-2 + C2H4 <=> C3H4S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1124,'cm^3/(mol*s)'), n=4.34, Ea=(112.257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS +""", +) + +entry( + index = 1599, + label = "C4H5S + C2H4 <=> C4H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS +""", +) + +entry( + index = 1600, + label = "C7H7S + C2H4 <=> C7H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(116.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS +""", +) + +entry( + index = 1601, + label = "C8H9S + C2H4 <=> C8H10S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0234,'cm^3/(mol*s)'), n=4.34, Ea=(105.353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS +""", +) + +entry( + index = 1602, + label = "CHS + C2H4 <=> CH2S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1276,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;CS_pri_rad +""", +) + +entry( + index = 1603, + label = "C2H4 + C2H3S <=> C2H4S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs +""", +) + +entry( + index = 1604, + label = "C4H3 + C2H4 <=> C4H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct +""", +) + +entry( + index = 1605, + label = "CHS2 + C2H4 <=> CH2S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/S +""", +) + +entry( + index = 1606, + label = "C2H4 + C3H3S-3 <=> C3H4S-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd +""", +) + +entry( + index = 1607, + label = "C3HS + C2H4 <=> C3H2S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1492,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct +""", +) + +entry( + index = 1608, + label = "C3H5 + C3H6-2 <=> C3H6 + C3H5-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(124.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 1609, + label = "C4H7-4 + C3H6-2 <=> C4H8-4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 1610, + label = "C5H9-5 + C3H6-2 <=> C5H10-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(108.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 1611, + label = "C5H7-2 + C3H6-2 <=> C5H8-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0503,'cm^3/(mol*s)'), n=4.34, Ea=(150.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 1612, + label = "C6H9 + C3H6-2 <=> C6H10 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 1613, + label = "C3H3-2 + C3H6-2 <=> C3H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(119.453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 1614, + label = "C4H5-5 + C3H6-2 <=> C4H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(106.608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 1615, + label = "C5H7-3 + C3H6-2 <=> C5H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(104.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 1616, + label = "C5H3 + C3H6-2 <=> C5H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 1617, + label = "C6H5-2 + C3H6-2 <=> C6H6-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(101.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 1618, + label = "C3H6-2 + C7H7 <=> C7H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(113.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 1619, + label = "C3H6-2 + C8H9 <=> C8H10 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00792,'cm^3/(mol*s)'), n=4.34, Ea=(102.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 1620, + label = "C3H6-2 + C9H11 <=> C9H12 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000387,'cm^3/(mol*s)'), n=4.34, Ea=(104.307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 1621, + label = "C4H5-3 + C3H6-2 <=> C4H6-4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 1622, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad +""", +) + +entry( + index = 1623, + label = "C4H3 + C3H6-2 <=> C4H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 1624, + label = "CH3S-2 + C3H6-2 <=> CH3SH_r2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00353,'cm^3/(mol*s)'), n=4.34, Ea=(94.8094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 1625, + label = "C2H5S + C3H6-2 <=> C2H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(82.9269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 1626, + label = "C3H7S + C3H6-2 <=> C3H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00569,'cm^3/(mol*s)'), n=4.34, Ea=(72.8434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 1627, + label = "C3H6-2 + C2H3S-2 <=> C2H4S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0205,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 1628, + label = "C3H5S + C3H6-2 <=> C3H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 1629, + label = "C3H6-2 + C4H7S <=> C4H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 1630, + label = "C2H3S-3 + C3H6-2 <=> C2H4S-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0161,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 1631, + label = "C3H3S + C3H6-2 <=> C3H4S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0394,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 1632, + label = "C3H5S-2 + C3H6-2 <=> C3H6S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 1633, + label = "C4H7S-2 + C3H6-2 <=> C4H8S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00599,'cm^3/(mol*s)'), n=4.34, Ea=(124.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 1634, + label = "C2H3S2 + C3H6-2 <=> C2H4S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=4.34, Ea=(177.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 1635, + label = "C3H5S2 + C3H6-2 <=> C3H6S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0811,'cm^3/(mol*s)'), n=4.34, Ea=(176.021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 1636, + label = "C3H3S-2 + C3H6-2 <=> C3H4S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 1637, + label = "C4H5S + C3H6-2 <=> C4H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(108.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 1638, + label = "C7H7S + C3H6-2 <=> C7H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0112,'cm^3/(mol*s)'), n=4.34, Ea=(116.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 1639, + label = "C8H9S + C3H6-2 <=> C8H10S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(105.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 1640, + label = "CHS + C3H6-2 <=> CH2S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 1641, + label = "C3H6-2 + C2H3S <=> C2H4S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 1642, + label = "C3H3 + C3H6-2 <=> C3H4-1 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 1643, + label = "CHS2 + C3H6-2 <=> CH2S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0391,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 1644, + label = "C3H3S-3 + C3H6-2 <=> C3H4S-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0142,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 1645, + label = "C3HS + C3H6-2 <=> C3H2S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 1646, + label = "H + C4H6-4 <=> H2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;H_rad +""", +) + +entry( + index = 1647, + label = "CH3_r3 + C4H6-4 <=> CH4b + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(41.1287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_methyl +""", +) + +entry( + index = 1648, + label = "C4H6-4 + C2H5 <=> C2H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 1649, + label = "C4H6-4 + C3H7 <=> C3H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00418,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 1650, + label = "C4H6-4 + C4H9-4 <=> iC4H10b + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00514,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 1651, + label = "C4H6-4 + C3H5 <=> C3H6 + C4H5-3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0936,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 1652, + label = "C4H7-4 + C4H6-4 <=> C4H8-4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1653, + label = "C4H6-4 + C5H9-5 <=> C5H10-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00672,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 1654, + label = "C5H7-2 + C4H6-4 <=> C5H8-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1412,'cm^3/(mol*s)'), n=4.34, Ea=(130.122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1655, + label = "C4H6-4 + C6H9 <=> C6H10 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1656, + label = "C3H3-2 + C4H6-4 <=> C3H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(73.3874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1657, + label = "C4H5-5 + C4H6-4 <=> C4H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0096,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1658, + label = "C5H7-3 + C4H6-4 <=> C5H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0044,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1659, + label = "C5H3 + C4H6-4 <=> C5H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0428,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1660, + label = "C6H5-2 + C4H6-4 <=> C6H6-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1661, + label = "C4H6-4 + C7H7 <=> C7H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0434,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1662, + label = "C4H6-4 + C8H9 <=> C8H10 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1663, + label = "C4H6-4 + C9H11 <=> C9H12 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001336,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1664, + label = "C2H3 + C4H6-4 <=> C2H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 1665, + label = "C3H5-2 + C4H6-4 <=> C3H6-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01284,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1666, + label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad +""", +) + +entry( + index = 1667, + label = "C4H3 + C4H6-4 <=> C4H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 1668, + label = "CH3S-2 + C4H6-4 <=> CH3SH_r2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 1669, + label = "C2H5S + C4H6-4 <=> C2H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0236,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 1670, + label = "C3H7S + C4H6-4 <=> C3H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01672,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 1671, + label = "C4H6-4 + C2H3S-2 <=> C2H4S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0566,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 1672, + label = "C4H6-4 + C3H5S <=> C3H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1072,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1673, + label = "C4H6-4 + C4H7S <=> C4H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0602,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1674, + label = "C2H3S-3 + C4H6-4 <=> C2H4S-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1675, + label = "C3H3S + C4H6-4 <=> C3H4S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0744,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 1676, + label = "C3H5S-2 + C4H6-4 <=> C3H6S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1118,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 1677, + label = "C4H7S-2 + C4H6-4 <=> C4H8S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01752,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 1678, + label = "C2H3S2 + C4H6-4 <=> C2H4S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.88,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 1679, + label = "C3H5S2 + C4H6-4 <=> C3H6S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.284,'cm^3/(mol*s)'), n=4.34, Ea=(148.532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 1680, + label = "C3H3S-2 + C4H6-4 <=> C3H4S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0568,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 1681, + label = "C4H5S + C4H6-4 <=> C4H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 1682, + label = "C7H7S + C4H6-4 <=> C7H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 1683, + label = "C8H9S + C4H6-4 <=> C8H10S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01178,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 1684, + label = "CHS + C4H6-4 <=> CH2S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad +""", +) + +entry( + index = 1685, + label = "C4H6-4 + C2H3S <=> C2H4S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 1686, + label = "CHS2 + C4H6-4 <=> CH2S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S +""", +) + +entry( + index = 1687, + label = "C3H3 + C4H6-4 <=> C3H4-1 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1688, + label = "C4H6-4 + C3H3S-3 <=> C3H4S-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd +""", +) + +entry( + index = 1689, + label = "C3HS + C4H6-4 <=> C3H2S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0752,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct +""", +) + +entry( + index = 1690, + label = "CH3_r3 + C6H6 <=> CH4b + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(102.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_methyl +""", +) + +entry( + index = 1691, + label = "C6H6 + C3H7 <=> C3H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01524,'cm^3/(mol*s)'), n=4.34, Ea=(74.3497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC +""", +) + +entry( + index = 1692, + label = "C6H6 + C4H9-4 <=> iC4H10b + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01866,'cm^3/(mol*s)'), n=4.34, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/Cs3 +""", +) + +entry( + index = 1693, + label = "C3H5 + C6H6 <=> C3H6 + C6H5", + degeneracy = 12.0, + kinetics = Arrhenius(A=(0.3408,'cm^3/(mol*s)'), n=4.34, Ea=(139.285,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd +""", +) + +entry( + index = 1694, + label = "C4H7-4 + C6H6 <=> C4H8-4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.129,'cm^3/(mol*s)'), n=4.34, Ea=(127.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs +""", +) + +entry( + index = 1695, + label = "C5H9-5 + C6H6 <=> C5H10-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02442,'cm^3/(mol*s)'), n=4.34, Ea=(122.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2 +""", +) + +entry( + index = 1696, + label = "C5H7-2 + C6H6 <=> C5H8-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.5142,'cm^3/(mol*s)'), n=4.34, Ea=(165.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd +""", +) + +entry( + index = 1697, + label = "C6H9 + C6H6 <=> C6H10 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02808,'cm^3/(mol*s)'), n=4.34, Ea=(150.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs +""", +) + +entry( + index = 1698, + label = "C3H3-2 + C6H6 <=> C3H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.087,'cm^3/(mol*s)'), n=4.34, Ea=(134.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct +""", +) + +entry( + index = 1699, + label = "C4H5-5 + C6H6 <=> C4H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.03492,'cm^3/(mol*s)'), n=4.34, Ea=(121.42,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs +""", +) + +entry( + index = 1700, + label = "C5H7-3 + C6H6 <=> C5H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01602,'cm^3/(mol*s)'), n=4.34, Ea=(119.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2 +""", +) + +entry( + index = 1701, + label = "C5H3 + C6H6 <=> C5H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.156,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt +""", +) + +entry( + index = 1702, + label = "C6H5-2 + C6H6 <=> C6H6-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00768,'cm^3/(mol*s)'), n=4.34, Ea=(128.867,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs +""", +) + +entry( + index = 1703, + label = "C7H7 + C6H6 <=> C7H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1578,'cm^3/(mol*s)'), n=4.34, Ea=(128.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb +""", +) + +entry( + index = 1704, + label = "C8H9 + C6H6 <=> C8H10 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(117.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs +""", +) + +entry( + index = 1705, + label = "C6H6 + C9H11 <=> C9H12 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.004866,'cm^3/(mol*s)'), n=4.34, Ea=(119.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2 +""", +) + +entry( + index = 1706, + label = "C2H3 + C6H6 <=> C2H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0678,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_pri_rad +""", +) + +entry( + index = 1707, + label = "C3H5-2 + C6H6 <=> C3H6-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC +""", +) + +entry( + index = 1708, + label = "C4H5-3 + C6H6 <=> C4H6-4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.03132,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd +""", +) + +entry( + index = 1709, + label = "C3H3 + C6H6 <=> C3H4-1 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1926,'cm^3/(mol*s)'), n=4.34, Ea=(108.24,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H +""", +) + +entry( + index = 1710, + label = "CH3S-2 + C6H6 <=> CH3SH_r2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.02514,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/S +""", +) + +entry( + index = 1711, + label = "C2H5S + C6H6 <=> C2H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0858,'cm^3/(mol*s)'), n=4.34, Ea=(97.7382,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS +""", +) + +entry( + index = 1712, + label = "C3H7S + C6H6 <=> C3H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0606,'cm^3/(mol*s)'), n=4.34, Ea=(87.6548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S +""", +) + +entry( + index = 1713, + label = "C2H3S-2 + C6H6 <=> C2H4S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2058,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS +""", +) + +entry( + index = 1714, + label = "C3H5S + C6H6 <=> C3H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.3906,'cm^3/(mol*s)'), n=4.34, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs +""", +) + +entry( + index = 1715, + label = "C4H7S + C6H6 <=> C4H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2196,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2 +""", +) + +entry( + index = 1716, + label = "C2H3S-3 + C6H6 <=> C2H4S-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS +""", +) + +entry( + index = 1717, + label = "C3H3S + C6H6 <=> C3H4S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2712,'cm^3/(mol*s)'), n=4.34, Ea=(97.9056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/CS +""", +) + +entry( + index = 1718, + label = "C3H5S-2 + C6H6 <=> C3H6S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.4068,'cm^3/(mol*s)'), n=4.34, Ea=(144.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS +""", +) + +entry( + index = 1719, + label = "C4H7S-2 + C6H6 <=> C4H8S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(139.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS +""", +) + +entry( + index = 1720, + label = "C2H3S2 + C6H6 <=> C2H4S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.204,'cm^3/(mol*s)'), n=4.34, Ea=(192.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS +""", +) + +entry( + index = 1721, + label = "C3H5S2 + C6H6 <=> C3H6S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.038,'cm^3/(mol*s)'), n=4.34, Ea=(190.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS +""", +) + +entry( + index = 1722, + label = "C3H3S-2 + C6H6 <=> C3H4S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2064,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS +""", +) + +entry( + index = 1723, + label = "C4H5S + C6H6 <=> C4H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS +""", +) + +entry( + index = 1724, + label = "C7H7S + C6H6 <=> C7H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(131.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS +""", +) + +entry( + index = 1725, + label = "C8H9S + C6H6 <=> C8H10S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0429,'cm^3/(mol*s)'), n=4.34, Ea=(120.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS +""", +) + +entry( + index = 1726, + label = "CHS + C6H6 <=> CH2S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.234,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;CS_pri_rad +""", +) + +entry( + index = 1727, + label = "C6H6 + C2H3S <=> C2H4S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.1818,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Cs +""", +) + +entry( + index = 1728, + label = "CHS2 + C6H6 <=> CH2S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2784,'cm^3/(mol*s)'), n=4.34, Ea=(91.6296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;CS_rad/S +""", +) + +entry( + index = 1729, + label = "C3H3S-3 + C6H6 <=> C3H4S-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Cd +""", +) + +entry( + index = 1730, + label = "C3HS + C6H6 <=> C3H2S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.2742,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Ct +""", +) + +entry( + index = 1731, + label = "C4H3 + C6H6 <=> C4H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct +""", +) + +entry( + index = 1732, + label = "H + C3H4-1 <=> H2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.52,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad +""", +) + +entry( + index = 1733, + label = "C4H4 + CH3_r3 <=> CH4b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00698,'cm^3/(mol*s)'), n=4.34, Ea=(79.6215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_methyl +""", +) + +entry( + index = 1734, + label = "C4H4 + C2H5 <=> C2H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(62.9274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1735, + label = "C4H4 + C3H7 <=> C3H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00169,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1736, + label = "C4H4 + C4H9-4 <=> iC4H10b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(47.4466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 1737, + label = "C4H4 + C3H5 <=> C3H6 + C4H3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0378,'cm^3/(mol*s)'), n=4.34, Ea=(116.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1738, + label = "C4H4 + C4H7-4 <=> C4H8-4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1739, + label = "C4H4 + C5H9-5 <=> C5H10-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00271,'cm^3/(mol*s)'), n=4.34, Ea=(100.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1740, + label = "C4H4 + C5H7-2 <=> C5H8-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.057,'cm^3/(mol*s)'), n=4.34, Ea=(143.218,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1741, + label = "C4H4 + C6H9 <=> C6H10 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1742, + label = "C3H3-2 + C4H4 <=> C3H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00965,'cm^3/(mol*s)'), n=4.34, Ea=(111.88,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 1743, + label = "C4H4 + C4H5-5 <=> C4H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00388,'cm^3/(mol*s)'), n=4.34, Ea=(99.0353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1744, + label = "C4H4 + C5H7-3 <=> C5H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00178,'cm^3/(mol*s)'), n=4.34, Ea=(96.9014,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 1745, + label = "C5H3 + C4H4 <=> C5H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0173,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1746, + label = "C6H5-2 + C4H4 <=> C6H6-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000851,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1747, + label = "C4H4 + C7H7 <=> C7H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0175,'cm^3/(mol*s)'), n=4.34, Ea=(106.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1748, + label = "C4H4 + C8H9 <=> C8H10 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00901,'cm^3/(mol*s)'), n=4.34, Ea=(95.1274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1749, + label = "C4H4 + C9H11 <=> C9H12 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(96.7341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1750, + label = "C4H4 + C2H3 <=> C2H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 1751, + label = "C4H4 + C3H5-2 <=> C3H6-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1752, + label = "C4H4 + C4H5-3 <=> C4H6-4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00347,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 1753, + label = "C4H4 + C6H5 <=> C6H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad +""", +) + +entry( + index = 1754, + label = "C4H4 + C3H3 <=> C3H4-1 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(85.8557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1755, + label = "CH3_r3 + C3H4-1 <=> CH4b + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1548,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl +""", +) + +entry( + index = 1756, + label = "C4H4 + CH3S-2 <=> CH3SH_r2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00279,'cm^3/(mol*s)'), n=4.34, Ea=(87.2364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 1757, + label = "C3H4-1 + C2H5 <=> C2H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs +""", +) + +entry( + index = 1758, + label = "C4H4 + C2H5S <=> C2H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00955,'cm^3/(mol*s)'), n=4.34, Ea=(75.3538,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 1759, + label = "C3H4-1 + C3H7 <=> C3H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC +""", +) + +entry( + index = 1760, + label = "C4H4 + C3H7S <=> C3H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 1761, + label = "C3H4-1 + C4H9-4 <=> iC4H10b + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0254,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3 +""", +) + +entry( + index = 1762, + label = "C4H4 + C2H3S-2 <=> C2H4S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 1763, + label = "C3H4-1 + C3H5 <=> C3H6 + C3H3", + degeneracy = 8.0, + kinetics = Arrhenius(A=(0.2176,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd +""", +) + +entry( + index = 1764, + label = "C4H4 + C3H5S <=> C3H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0433,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1765, + label = "C3H4-1 + C4H7-4 <=> C4H8-4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs +""", +) + +entry( + index = 1766, + label = "C4H4 + C4H7S <=> C4H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0243,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1767, + label = "C3H4-1 + C5H9-5 <=> C5H10-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01052,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2 +""", +) + +entry( + index = 1768, + label = "C4H4 + C2H3S-3 <=> C2H4S-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1769, + label = "C3H4-1 + C5H7-2 <=> C5H8-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd +""", +) + +entry( + index = 1770, + label = "C4H4 + C3H3S <=> C3H4S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0301,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 1771, + label = "C3H4-1 + C6H9 <=> C6H10 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.003812,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs +""", +) + +entry( + index = 1772, + label = "C4H4 + C3H5S-2 <=> C3H6S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.34, Ea=(121.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS +""", +) + +entry( + index = 1773, + label = "C3H3-2 + C3H4-1 <=> C3H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct +""", +) + +entry( + index = 1774, + label = "C4H4 + C4H7S-2 <=> C4H8S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(117.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS +""", +) + +entry( + index = 1775, + label = "C4H5-5 + C3H4-1 <=> C4H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs +""", +) + +entry( + index = 1776, + label = "C4H4 + C2H3S2 <=> C2H4S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.355,'cm^3/(mol*s)'), n=4.34, Ea=(169.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS +""", +) + +entry( + index = 1777, + label = "C5H7-3 + C3H4-1 <=> C5H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2 +""", +) + +entry( + index = 1778, + label = "C4H4 + C3H5S2 <=> C3H6S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.115,'cm^3/(mol*s)'), n=4.34, Ea=(168.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS +""", +) + +entry( + index = 1779, + label = "C5H3 + C3H4-1 <=> C5H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02584,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt +""", +) + +entry( + index = 1780, + label = "C4H4 + C3H3S-2 <=> C3H4S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(105.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS +""", +) + +entry( + index = 1781, + label = "C6H5-2 + C3H4-1 <=> C6H6-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00104,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs +""", +) + +entry( + index = 1782, + label = "C4H5S + C4H4 <=> C4H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.011,'cm^3/(mol*s)'), n=4.34, Ea=(100.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS +""", +) + +entry( + index = 1783, + label = "C3H4-1 + C7H7 <=> C7H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1008,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb +""", +) + +entry( + index = 1784, + label = "C4H4 + C7H7S <=> C7H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(109.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS +""", +) + +entry( + index = 1785, + label = "C3H4-1 + C8H9 <=> C8H10 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs +""", +) + +entry( + index = 1786, + label = "C4H4 + C8H9S <=> C8H10S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00476,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS +""", +) + +entry( + index = 1787, + label = "C3H4-1 + C9H11 <=> C9H12 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.002088,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2 +""", +) + +entry( + index = 1788, + label = "CHS + C4H4 <=> CH2S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0259,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad +""", +) + +entry( + index = 1789, + label = "C2H3 + C3H4-1 <=> C2H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad +""", +) + +entry( + index = 1790, + label = "C4H4 + C2H3S <=> C2H4S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs +""", +) + +entry( + index = 1791, + label = "C3H4-1 + C3H5-2 <=> C3H6-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC +""", +) + +entry( + index = 1792, + label = "CHS2 + C4H4 <=> CH2S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0309,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S +""", +) + +entry( + index = 1793, + label = "C4H5-3 + C3H4-1 <=> C4H6-4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd +""", +) + +entry( + index = 1794, + label = "C4H4 + C3H3S-3 <=> C3H4S-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd +""", +) + +entry( + index = 1795, + label = "C3H4-1 + C6H5 <=> C6H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2124,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad +""", +) + +entry( + index = 1796, + label = "C4H4 + C3HS <=> C3H2S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct +""", +) + +entry( + index = 1797, + label = "H + CH3SH_r2 <=> H2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;H_rad +""", +) + +entry( + index = 1798, + label = "C4H3 + C3H4-1 <=> C4H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct +""", +) + +entry( + index = 1799, + label = "CH3SH_r2 + CH3_r3 <=> CH4b + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00396,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_methyl +""", +) + +entry( + index = 1800, + label = "CH3S-2 + C3H4-1 <=> CH3SH_r2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0488,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S +""", +) + +entry( + index = 1801, + label = "CH3SH_r2 + C2H5 <=> C2H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000654,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs +""", +) + +entry( + index = 1802, + label = "C2H5S + C3H4-1 <=> C2H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1372,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS +""", +) + +entry( + index = 1803, + label = "CH3SH_r2 + C3H7 <=> C3H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000888,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC +""", +) + +entry( + index = 1804, + label = "C3H7S + C3H4-1 <=> C3H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0796,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S +""", +) + +entry( + index = 1805, + label = "CH3SH_r2 + C4H9-4 <=> iC4H10b + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3 +""", +) + +entry( + index = 1806, + label = "C3H4-1 + C2H3S-2 <=> C2H4S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS +""", +) + +entry( + index = 1807, + label = "CH3SH_r2 + C3H5 <=> C3H6 + CH3S-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd +""", +) + +entry( + index = 1808, + label = "C3H4-1 + C3H5S <=> C3H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1216,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs +""", +) + +entry( + index = 1809, + label = "CH3SH_r2 + C4H7-4 <=> C4H8-4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs +""", +) + +entry( + index = 1810, + label = "C3H4-1 + C4H7S <=> C4H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.056,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2 +""", +) + +entry( + index = 1811, + label = "CH3SH_r2 + C5H9-5 <=> C5H10-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001128,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2 +""", +) + +entry( + index = 1812, + label = "C2H3S-3 + C3H4-1 <=> C2H4S-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0616,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS +""", +) + +entry( + index = 1813, + label = "CH3SH_r2 + C5H7-2 <=> C5H8-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.02019,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd +""", +) + +entry( + index = 1814, + label = "C3H3S + C3H4-1 <=> C3H4S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.668,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS +""", +) + +entry( + index = 1815, + label = "CH3SH_r2 + C6H9 <=> C6H10 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001065,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs +""", +) + +entry( + index = 1816, + label = "C3H5S-2 + C3H4-1 <=> C3H6S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2056,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS +""", +) + +entry( + index = 1817, + label = "C3H3-2 + CH3SH_r2 <=> C3H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00432,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct +""", +) + +entry( + index = 1818, + label = "C4H7S-2 + C3H4-1 <=> C4H8S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS +""", +) + +entry( + index = 1819, + label = "C4H5-5 + CH3SH_r2 <=> C4H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001674,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs +""", +) + +entry( + index = 1820, + label = "C2H3S2 + C3H4-1 <=> C2H4S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.964,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS +""", +) + +entry( + index = 1821, + label = "C5H7-3 + CH3SH_r2 <=> C5H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000741,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2 +""", +) + +entry( + index = 1822, + label = "C3H5S2 + C3H4-1 <=> C3H6S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2556,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS +""", +) + +entry( + index = 1823, + label = "C5H3 + CH3SH_r2 <=> C5H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt +""", +) + +entry( + index = 1824, + label = "C3H3S-2 + C3H4-1 <=> C3H4S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.1044,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS +""", +) + +entry( + index = 1825, + label = "C6H5-2 + CH3SH_r2 <=> C6H6-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002907,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs +""", +) + +entry( + index = 1826, + label = "C4H5S + C3H4-1 <=> C4H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS +""", +) + +entry( + index = 1827, + label = "CH3SH_r2 + C7H7 <=> C7H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00786,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb +""", +) + +entry( + index = 1828, + label = "C7H7S + C3H4-1 <=> C7H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS +""", +) + +entry( + index = 1829, + label = "CH3SH_r2 + C8H9 <=> C8H10 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs +""", +) + +entry( + index = 1830, + label = "C8H9S + C3H4-1 <=> C8H10S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.01776,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS +""", +) + +entry( + index = 1831, + label = "CH3SH_r2 + C9H11 <=> C9H12 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002244,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2 +""", +) + +entry( + index = 1832, + label = "CHS + C3H4-1 <=> CH2S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.576,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad +""", +) + +entry( + index = 1833, + label = "C2H3 + CH3SH_r2 <=> C2H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad +""", +) + +entry( + index = 1834, + label = "C3H4-1 + C2H3S <=> C2H4S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.3672,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs +""", +) + +entry( + index = 1835, + label = "CH3SH_r2 + C3H5-2 <=> C3H6-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002832,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC +""", +) + +entry( + index = 1836, + label = "CHS2 + C3H4-1 <=> CH2S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.544,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S +""", +) + +entry( + index = 1837, + label = "CH3SH_r2 + C4H5-3 <=> C4H6-4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd +""", +) + +entry( + index = 1838, + label = "C3H4-1 + C3H3S-3 <=> C3H4S-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.2412,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd +""", +) + +entry( + index = 1839, + label = "CH3SH_r2 + C6H5 <=> C6H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00543,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cb_rad +""", +) + +entry( + index = 1840, + label = "C3HS + C3H4-1 <=> C3H2S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.676,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct +""", +) + +entry( + index = 1841, + label = "C3H3 + CH3SH_r2 <=> C3H4-1 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H +""", +) + +entry( + index = 1842, + label = "H + C4H4 <=> H2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.295,'cm^3/(mol*s)'), n=4.34, Ea=(18.1586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/Ct;H_rad +""", +) + +entry( + index = 1843, + label = "C2H5S + CH3SH_r2 <=> C2H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001371,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS +""", +) + +entry( + index = 1844, + label = "C3H7S + CH3SH_r2 <=> C3H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000933,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S +""", +) + +entry( + index = 1845, + label = "CH3SH_r2 + C2H3S-2 <=> C2H4S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS +""", +) + +entry( + index = 1846, + label = "CH3SH_r2 + C3H5S <=> C3H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs +""", +) + +entry( + index = 1847, + label = "CH3SH_r2 + C4H7S <=> C4H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2 +""", +) + +entry( + index = 1848, + label = "C2H3S-3 + CH3SH_r2 <=> C2H4S-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002421,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS +""", +) + +entry( + index = 1849, + label = "CH3SH_r2 + C3H3S <=> C3H4S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01704,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS +""", +) + +entry( + index = 1850, + label = "C3H5S-2 + CH3SH_r2 <=> C3H6S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00531,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS +""", +) + +entry( + index = 1851, + label = "C4H7S-2 + CH3SH_r2 <=> C4H8S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000804,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS +""", +) + +entry( + index = 1852, + label = "C2H3S2 + CH3SH_r2 <=> C2H4S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS +""", +) + +entry( + index = 1853, + label = "C3H5S2 + CH3SH_r2 <=> C3H6S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00393,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS +""", +) + +entry( + index = 1854, + label = "C3H3S-2 + CH3SH_r2 <=> C3H4S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002697,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS +""", +) + +entry( + index = 1855, + label = "C4H5S + CH3SH_r2 <=> C4H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001248,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS +""", +) + +entry( + index = 1856, + label = "C7H7S + CH3SH_r2 <=> C7H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001275,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS +""", +) + +entry( + index = 1857, + label = "C8H9S + CH3SH_r2 <=> C8H10S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS +""", +) + +entry( + index = 1858, + label = "CHS + CH3SH_r2 <=> CH2S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01467,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;CS_pri_rad +""", +) + +entry( + index = 1859, + label = "CH3SH_r2 + C2H3S <=> C2H4S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01101,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs +""", +) + +entry( + index = 1860, + label = "CHS2 + CH3SH_r2 <=> CH2S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00459,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/S +""", +) + +entry( + index = 1861, + label = "CH3SH_r2 + C3H3S-3 <=> C3H4S-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd +""", +) + +entry( + index = 1862, + label = "C3HS + CH3SH_r2 <=> C3H2S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01722,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct +""", +) + +entry( + index = 1863, + label = "H + C2H6S <=> H2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.262,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;H_rad +""", +) + +entry( + index = 1864, + label = "C2H6S + CH3_r3 <=> CH4b + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_methyl +""", +) + +entry( + index = 1865, + label = "C2H6S + C2H5 <=> C2H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000836,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs +""", +) + +entry( + index = 1866, + label = "C2H6S + C3H7 <=> C3H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000928,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC +""", +) + +entry( + index = 1867, + label = "C2H6S + C4H9-4 <=> iC4H10b + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3 +""", +) + +entry( + index = 1868, + label = "C2H6S + C3H5 <=> C3H6 + C2H5S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02176,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd +""", +) + +entry( + index = 1869, + label = "C2H6S + C4H7-4 <=> C4H8-4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs +""", +) + +entry( + index = 1870, + label = "C2H6S + C5H9-5 <=> C5H10-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2 +""", +) + +entry( + index = 1871, + label = "C2H6S + C5H7-2 <=> C5H8-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd +""", +) + +entry( + index = 1872, + label = "C2H6S + C6H9 <=> C6H10 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000916,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs +""", +) + +entry( + index = 1873, + label = "C3H3-2 + C2H6S <=> C3H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00554,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct +""", +) + +entry( + index = 1874, + label = "C4H5-5 + C2H6S <=> C4H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs +""", +) + +entry( + index = 1875, + label = "C5H7-3 + C2H6S <=> C5H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000634,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2 +""", +) + +entry( + index = 1876, + label = "C5H3 + C2H6S <=> C5H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt +""", +) + +entry( + index = 1877, + label = "C6H5-2 + C2H6S <=> C6H6-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs +""", +) + +entry( + index = 1878, + label = "C2H6S + C7H7 <=> C7H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01008,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb +""", +) + +entry( + index = 1879, + label = "C2H6S + C8H9 <=> C8H10 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs +""", +) + +entry( + index = 1880, + label = "C2H6S + C9H11 <=> C9H12 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001922,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2 +""", +) + +entry( + index = 1881, + label = "C2H3 + C2H6S <=> C2H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad +""", +) + +entry( + index = 1882, + label = "C2H6S + C3H5-2 <=> C3H6-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC +""", +) + +entry( + index = 1883, + label = "C2H6S + C4H5-3 <=> C4H6-4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd +""", +) + +entry( + index = 1884, + label = "C2H6S + C6H5 <=> C6H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cb_rad +""", +) + +entry( + index = 1885, + label = "C3H3 + C2H6S <=> C3H4-1 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 1886, + label = "CH3S-2 + C2H6S <=> CH3SH_r2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000626,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S +""", +) + +entry( + index = 1887, + label = "C3H7S + C2H6S <=> C3H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00094,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S +""", +) + +entry( + index = 1888, + label = "C2H6S + C2H3S-2 <=> C2H4S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS +""", +) + +entry( + index = 1889, + label = "C2H6S + C3H5S <=> C3H6S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs +""", +) + +entry( + index = 1890, + label = "C2H6S + C4H7S <=> C4H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2 +""", +) + +entry( + index = 1891, + label = "C2H3S-3 + C2H6S <=> C2H4S-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS +""", +) + +entry( + index = 1892, + label = "C2H6S + C3H3S <=> C3H4S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS +""", +) + +entry( + index = 1893, + label = "C3H5S-2 + C2H6S <=> C3H6S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS +""", +) + +entry( + index = 1894, + label = "C4H7S-2 + C2H6S <=> C4H8S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000812,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS +""", +) + +entry( + index = 1895, + label = "C2H3S2 + C2H6S <=> C2H4S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.013,'cm^3/(mol*s)'), n=4.34, Ea=(94.3492,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS +""", +) + +entry( + index = 1896, + label = "C3H5S2 + C2H6S <=> C3H6S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00332,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS +""", +) + +entry( + index = 1897, + label = "C3H3S-2 + C2H6S <=> C3H4S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS +""", +) + +entry( + index = 1898, + label = "C4H5S + C2H6S <=> C4H6S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS +""", +) + +entry( + index = 1899, + label = "C7H7S + C2H6S <=> C7H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001576,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS +""", +) + +entry( + index = 1900, + label = "C8H9S + C2H6S <=> C8H10S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000546,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS +""", +) + +entry( + index = 1901, + label = "CHS + C2H6S <=> CH2S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad +""", +) + +entry( + index = 1902, + label = "C2H6S + C2H3S <=> C2H4S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01406,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs +""", +) + +entry( + index = 1903, + label = "CHS2 + C2H6S <=> CH2S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00694,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S +""", +) + +entry( + index = 1904, + label = "C2H6S + C3H3S-3 <=> C3H4S-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00962,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd +""", +) + +entry( + index = 1905, + label = "C3HS + C2H6S <=> C3H2S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct +""", +) + +entry( + index = 1906, + label = "H + C3H8S <=> H2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;H_rad +""", +) + +entry( + index = 1907, + label = "C3H8S + CH3_r3 <=> CH4b + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(14.3511,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_methyl +""", +) + +entry( + index = 1908, + label = "C3H8S + C2H5 <=> C2H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs +""", +) + +entry( + index = 1909, + label = "C4H3 + CH3SH_r2 <=> C4H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000462,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct +""", +) + +entry( + index = 1910, + label = "C3H8S + C3H7 <=> C3H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000166,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC +""", +) + +entry( + index = 1911, + label = "C3H8S + C4H9-4 <=> iC4H10b + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000131,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3 +""", +) + +entry( + index = 1912, + label = "C3H8S + C3H5 <=> C3H6 + C3H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(51.6306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd +""", +) + +entry( + index = 1913, + label = "C3H8S + C4H7-4 <=> C4H8-4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs +""", +) + +entry( + index = 1914, + label = "C3H8S + C5H9-5 <=> C5H10-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000142,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2 +""", +) + +entry( + index = 1915, + label = "C3H8S + C5H7-2 <=> C5H8-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00383,'cm^3/(mol*s)'), n=4.34, Ea=(77.9479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd +""", +) + +entry( + index = 1916, + label = "C3H8S + C6H9 <=> C6H10 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000135,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs +""", +) + +entry( + index = 1917, + label = "C3H3-2 + C3H8S <=> C3H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(46.6098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct +""", +) + +entry( + index = 1918, + label = "C4H5-5 + C3H8S <=> C4H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000315,'cm^3/(mol*s)'), n=4.34, Ea=(33.7649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs +""", +) + +entry( + index = 1919, + label = "C5H7-3 + C3H8S <=> C5H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.28e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2 +""", +) + +entry( + index = 1920, + label = "C5H3 + C3H8S <=> C5H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt +""", +) + +entry( + index = 1921, + label = "C6H5-2 + C3H8S <=> C6H6-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.68e-05,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs +""", +) + +entry( + index = 1922, + label = "C3H8S + C7H7 <=> C7H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.8024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb +""", +) + +entry( + index = 1923, + label = "C3H8S + C8H9 <=> C8H10 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000732,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs +""", +) + +entry( + index = 1924, + label = "C3H8S + C9H11 <=> C9H12 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.4637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2 +""", +) + +entry( + index = 1925, + label = "C2H3 + C3H8S <=> C2H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad +""", +) + +entry( + index = 1926, + label = "C3H8S + C3H5-2 <=> C3H6-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000791,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC +""", +) + +entry( + index = 1927, + label = "C3H8S + C4H5-3 <=> C4H6-4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000824,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd +""", +) + +entry( + index = 1928, + label = "C3H8S + C6H5 <=> C6H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00227,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad +""", +) + +entry( + index = 1929, + label = "C3H3 + C3H8S <=> C3H4-1 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H +""", +) + +entry( + index = 1930, + label = "CH3S-2 + C3H8S <=> CH3SH_r2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(21.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S +""", +) + +entry( + index = 1931, + label = "C2H5S + C3H8S <=> C2H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000356,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS +""", +) + +entry( + index = 1932, + label = "C3H8S + C2H3S-2 <=> C2H4S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS +""", +) + +entry( + index = 1933, + label = "C3H8S + C3H5S <=> C3H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs +""", +) + +entry( + index = 1934, + label = "C3H8S + C4H7S <=> C4H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000266,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2 +""", +) + +entry( + index = 1935, + label = "C2H3S-3 + C3H8S <=> C2H4S-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(-28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS +""", +) + +entry( + index = 1936, + label = "C3H8S + C3H3S <=> C3H4S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00713,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS +""", +) + +entry( + index = 1937, + label = "C3H5S-2 + C3H8S <=> C3H6S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(56.4422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS +""", +) + +entry( + index = 1938, + label = "C4H7S-2 + C3H8S <=> C4H8S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00014,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS +""", +) + +entry( + index = 1939, + label = "C2H3S2 + C3H8S <=> C2H4S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(104.433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS +""", +) + +entry( + index = 1940, + label = "C3H5S2 + C3H8S <=> C3H6S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(103.177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS +""", +) + +entry( + index = 1941, + label = "C3H3S-2 + C3H8S <=> C3H4S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000707,'cm^3/(mol*s)'), n=4.34, Ea=(39.9572,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS +""", +) + +entry( + index = 1942, + label = "C4H5S + C3H8S <=> C4H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.34, Ea=(35.3548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS +""", +) + +entry( + index = 1943, + label = "C7H7S + C3H8S <=> C7H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000334,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS +""", +) + +entry( + index = 1944, + label = "C8H9S + C3H8S <=> C8H10S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.44e-05,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS +""", +) + +entry( + index = 1945, + label = "CHS + C3H8S <=> CH2S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad +""", +) + +entry( + index = 1946, + label = "C3H8S + C2H3S <=> C2H4S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs +""", +) + +entry( + index = 1947, + label = "CHS2 + C3H8S <=> CH2S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S +""", +) + +entry( + index = 1948, + label = "C3H8S + C3H3S-3 <=> C3H4S-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd +""", +) + +entry( + index = 1949, + label = "C3HS + C3H8S <=> C3H2S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00721,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct +""", +) + +entry( + index = 1950, + label = "H + C2H4S-2 <=> H2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.417,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;H_rad +""", +) + +entry( + index = 1951, + label = "CH3_r3 + C2H4S-2 <=> CH4b + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(16.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_methyl +""", +) + +entry( + index = 1952, + label = "C2H4S-2 + C2H5 <=> C2H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001161,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs +""", +) + +entry( + index = 1953, + label = "C2H4S-2 + C3H7 <=> C3H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 1954, + label = "C4H3 + C2H6S <=> C4H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000722,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct +""", +) + +entry( + index = 1955, + label = "C2H4S-2 + C4H9-4 <=> iC4H10b + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000939,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3 +""", +) + +entry( + index = 1956, + label = "C3H5 + C2H4S-2 <=> C3H6 + C2H3S-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd +""", +) + +entry( + index = 1957, + label = "C4H7-4 + C2H4S-2 <=> C4H8-4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002139,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs +""", +) + +entry( + index = 1958, + label = "C5H9-5 + C2H4S-2 <=> C5H10-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002778,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2 +""", +) + +entry( + index = 1959, + label = "C5H7-2 + C2H4S-2 <=> C5H8-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001929,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd +""", +) + +entry( + index = 1960, + label = "C6H9 + C2H4S-2 <=> C6H10 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.2e-05,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs +""", +) + +entry( + index = 1961, + label = "C3H3-2 + C2H4S-2 <=> C3H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002904,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct +""", +) + +entry( + index = 1962, + label = "C4H5-5 + C2H4S-2 <=> C4H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs +""", +) + +entry( + index = 1963, + label = "C5H7-3 + C2H4S-2 <=> C5H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002502,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2 +""", +) + +entry( + index = 1964, + label = "C5H3 + C2H4S-2 <=> C5H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001104,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt +""", +) + +entry( + index = 1965, + label = "C6H5-2 + C2H4S-2 <=> C6H6-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs +""", +) + +entry( + index = 1966, + label = "C7H7 + C2H4S-2 <=> C7H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb +""", +) + +entry( + index = 1967, + label = "C2H4S-2 + C8H9 <=> C8H10 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00135,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs +""", +) + +entry( + index = 1968, + label = "C2H4S-2 + C9H11 <=> C9H12 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.52e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2 +""", +) + +entry( + index = 1969, + label = "C2H3 + C2H4S-2 <=> C2H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01068,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad +""", +) + +entry( + index = 1970, + label = "C3H5-2 + C2H4S-2 <=> C3H6-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00504,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 1971, + label = "C4H5-3 + C2H4S-2 <=> C4H6-4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd +""", +) + +entry( + index = 1972, + label = "C6H5 + C2H4S-2 <=> C6H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01359,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cb_rad +""", +) + +entry( + index = 1973, + label = "C3H3 + C2H4S-2 <=> C3H4-1 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 1974, + label = "CH3S-2 + C2H4S-2 <=> CH3SH_r2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000945,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S +""", +) + +entry( + index = 1975, + label = "C2H5S + C2H4S-2 <=> C2H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS +""", +) + +entry( + index = 1976, + label = "C3H7S + C2H4S-2 <=> C3H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001068,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S +""", +) + +entry( + index = 1977, + label = "C3H5S + C2H4S-2 <=> C3H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01095,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs +""", +) + +entry( + index = 1978, + label = "C4H7S + C2H4S-2 <=> C4H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2 +""", +) + +entry( + index = 1979, + label = "C2H3S-3 + C2H4S-2 <=> C2H4S-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 1980, + label = "C3H3S + C2H4S-2 <=> C3H4S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0426,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS +""", +) + +entry( + index = 1981, + label = "C3H5S-2 + C2H4S-2 <=> C3H6S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.002358,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS +""", +) + +entry( + index = 1982, + label = "C4H7S-2 + C2H4S-2 <=> C4H8S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0002526,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS +""", +) + +entry( + index = 1983, + label = "C2H3S2 + C2H4S-2 <=> C2H4S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0312,'cm^3/(mol*s)'), n=4.34, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS +""", +) + +entry( + index = 1984, + label = "C3H5S2 + C2H4S-2 <=> C3H6S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00693,'cm^3/(mol*s)'), n=4.34, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS +""", +) + +entry( + index = 1985, + label = "C3H3S-2 + C2H4S-2 <=> C3H4S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001644,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS +""", +) + +entry( + index = 1986, + label = "C4H5S + C2H4S-2 <=> C4H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(76.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS +""", +) + +entry( + index = 1987, + label = "C7H7S + C2H4S-2 <=> C7H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS +""", +) + +entry( + index = 1988, + label = "C8H9S + C2H4S-2 <=> C8H10S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0001701,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS +""", +) + +entry( + index = 1989, + label = "CHS + C2H4S-2 <=> CH2S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0369,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad +""", +) + +entry( + index = 1990, + label = "C2H4S-2 + C2H3S <=> C2H4S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01956,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs +""", +) + +entry( + index = 1991, + label = "CHS2 + C2H4S-2 <=> CH2S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01044,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/S +""", +) + +entry( + index = 1992, + label = "C3H3S-3 + C2H4S-2 <=> C3H4S-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.01542,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd +""", +) + +entry( + index = 1993, + label = "C3HS + C2H4S-2 <=> C3H2S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.0432,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct +""", +) + +entry( + index = 1994, + label = "H + C3H6S <=> H2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.396,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;H_rad +""", +) + +entry( + index = 1995, + label = "CH3_r3 + C3H6S <=> CH4b + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00938,'cm^3/(mol*s)'), n=4.34, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_methyl +""", +) + +entry( + index = 1996, + label = "C3H6S + C2H5 <=> C2H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0009,'cm^3/(mol*s)'), n=4.34, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs +""", +) + +entry( + index = 1997, + label = "C3H6S + C3H7 <=> C3H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1998, + label = "C3H6S + C4H9-4 <=> iC4H10b + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3 +""", +) + +entry( + index = 1999, + label = "C4H3 + C3H8S <=> C4H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000193,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct +""", +) + +entry( + index = 2000, + label = "C3H5 + C3H6S <=> C3H6 + C3H5S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00644,'cm^3/(mol*s)'), n=4.34, Ea=(65.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd +""", +) + +entry( + index = 2001, + label = "C4H7-4 + C3H6S <=> C4H8-4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001358,'cm^3/(mol*s)'), n=4.34, Ea=(53.2205,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs +""", +) + +entry( + index = 2002, + label = "C5H9-5 + C3H6S <=> C5H10-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000144,'cm^3/(mol*s)'), n=4.34, Ea=(48.7018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2 +""", +) + +entry( + index = 2003, + label = "C5H7-2 + C3H6S <=> C5H8-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(91.4204,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd +""", +) + +entry( + index = 2004, + label = "C6H9 + C3H6S <=> C6H10 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs +""", +) + +entry( + index = 2005, + label = "C3H3-2 + C3H6S <=> C3H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(60.0822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct +""", +) + +entry( + index = 2006, + label = "C4H5-5 + C3H6S <=> C4H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(47.2374,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs +""", +) + +entry( + index = 2007, + label = "C5H7-3 + C3H6S <=> C5H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001296,'cm^3/(mol*s)'), n=4.34, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2 +""", +) + +entry( + index = 2008, + label = "C5H3 + C3H6S <=> C5H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000704,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt +""", +) + +entry( + index = 2009, + label = "C6H5-2 + C3H6S <=> C6H6-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.934e-05,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs +""", +) + +entry( + index = 2010, + label = "C7H7 + C3H6S <=> C7H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(54.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb +""", +) + +entry( + index = 2011, + label = "C3H6S + C8H9 <=> C8H10 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000858,'cm^3/(mol*s)'), n=4.34, Ea=(43.3295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs +""", +) + +entry( + index = 2012, + label = "C3H6S + C9H11 <=> C9H12 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.86e-05,'cm^3/(mol*s)'), n=4.34, Ea=(44.9362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2 +""", +) + +entry( + index = 2013, + label = "C2H3 + C3H6S <=> C2H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01012,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad +""", +) + +entry( + index = 2014, + label = "C3H5-2 + C3H6S <=> C3H6-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC +""", +) + +entry( + index = 2015, + label = "C4H5-3 + C3H6S <=> C4H6-4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00466,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd +""", +) + +entry( + index = 2016, + label = "C3H6S + C6H5 <=> C6H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01288,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad +""", +) + +entry( + index = 2017, + label = "C3H3 + C3H6S <=> C3H4-1 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(34.0578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 2018, + label = "CH3S-2 + C3H6S <=> CH3SH_r2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000862,'cm^3/(mol*s)'), n=4.34, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S +""", +) + +entry( + index = 2019, + label = "C2H5S + C3H6S <=> C2H6S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001646,'cm^3/(mol*s)'), n=4.34, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS +""", +) + +entry( + index = 2020, + label = "C3H7S + C3H6S <=> C3H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00065,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S +""", +) + +entry( + index = 2021, + label = "C2H3S-2 + C3H6S <=> C2H4S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00546,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS +""", +) + +entry( + index = 2022, + label = "C4H7S + C3H6S <=> C4H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001816,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2 +""", +) + +entry( + index = 2023, + label = "C2H3S-3 + C3H6S <=> C2H4S-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(-42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS +""", +) + +entry( + index = 2024, + label = "C3H3S + C3H6S <=> C3H4S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS +""", +) + +entry( + index = 2025, + label = "C3H5S-2 + C3H6S <=> C3H6S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001766,'cm^3/(mol*s)'), n=4.34, Ea=(69.9146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS +""", +) + +entry( + index = 2026, + label = "C4H7S-2 + C3H6S <=> C4H8S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001546,'cm^3/(mol*s)'), n=4.34, Ea=(65.4378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS +""", +) + +entry( + index = 2027, + label = "C2H3S2 + C3H6S <=> C2H4S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01954,'cm^3/(mol*s)'), n=4.34, Ea=(117.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS +""", +) + +entry( + index = 2028, + label = "C3H5S2 + C3H6S <=> C3H6S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(116.65,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS +""", +) + +entry( + index = 2029, + label = "C3H3S-2 + C3H6S <=> C3H4S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001232,'cm^3/(mol*s)'), n=4.34, Ea=(53.4297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS +""", +) + +entry( + index = 2030, + label = "C4H5S + C3H6S <=> C4H6S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(48.8273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS +""", +) + +entry( + index = 2031, + label = "C7H7S + C3H6S <=> C7H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS +""", +) + +entry( + index = 2032, + label = "C8H9S + C3H6S <=> C8H10S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000104,'cm^3/(mol*s)'), n=4.34, Ea=(46.5261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS +""", +) + +entry( + index = 2033, + label = "CHS + C3H6S <=> CH2S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad +""", +) + +entry( + index = 2034, + label = "C3H6S + C2H3S <=> C2H4S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01514,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs +""", +) + +entry( + index = 2035, + label = "CHS2 + C3H6S <=> CH2S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00954,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S +""", +) + +entry( + index = 2036, + label = "C3H3S-3 + C3H6S <=> C3H4S-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd +""", +) + +entry( + index = 2037, + label = "C3HS + C3H6S <=> C3H2S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct +""", +) + +entry( + index = 2038, + label = "H + C4H8S <=> H2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.131,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;H_rad +""", +) + +entry( + index = 2039, + label = "CH3_r3 + C4H8S <=> CH4b + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl +""", +) + +entry( + index = 2040, + label = "C4H8S + C2H5 <=> C2H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000242,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs +""", +) + +entry( + index = 2041, + label = "C4H8S + C3H7 <=> C3H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2042, + label = "C4H8S + C4H9-4 <=> iC4H10b + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3 +""", +) + +entry( + index = 2043, + label = "C3H5 + C4H8S <=> C3H6 + C4H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001744,'cm^3/(mol*s)'), n=4.34, Ea=(74.1405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd +""", +) + +entry( + index = 2044, + label = "C4H3 + C2H4S-2 <=> C4H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct +""", +) + +entry( + index = 2045, + label = "C4H7-4 + C4H8S <=> C4H8-4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0003,'cm^3/(mol*s)'), n=4.34, Ea=(62.2579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs +""", +) + +entry( + index = 2046, + label = "C5H9-5 + C4H8S <=> C5H10-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2 +""", +) + +entry( + index = 2047, + label = "C5H7-2 + C4H8S <=> C5H8-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(100.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd +""", +) + +entry( + index = 2048, + label = "C6H9 + C4H8S <=> C6H10 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.81e-06,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs +""", +) + +entry( + index = 2049, + label = "C3H3-2 + C4H8S <=> C3H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000611,'cm^3/(mol*s)'), n=4.34, Ea=(69.1197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct +""", +) + +entry( + index = 2050, + label = "C4H5-5 + C4H8S <=> C4H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(56.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs +""", +) + +entry( + index = 2051, + label = "C5H7-3 + C4H8S <=> C5H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(54.141,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2 +""", +) + +entry( + index = 2052, + label = "C5H3 + C4H8S <=> C5H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt +""", +) + +entry( + index = 2053, + label = "C6H5-2 + C4H8S <=> C6H6-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs +""", +) + +entry( + index = 2054, + label = "C7H7 + C4H8S <=> C7H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(63.3123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb +""", +) + +entry( + index = 2055, + label = "C4H8S + C8H9 <=> C8H10 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00019,'cm^3/(mol*s)'), n=4.34, Ea=(52.3669,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs +""", +) + +entry( + index = 2056, + label = "C4H8S + C9H11 <=> C9H12 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.17e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2 +""", +) + +entry( + index = 2057, + label = "C2H3 + C4H8S <=> C2H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad +""", +) + +entry( + index = 2058, + label = "C3H5-2 + C4H8S <=> C3H6-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2059, + label = "C4H5-3 + C4H8S <=> C4H6-4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd +""", +) + +entry( + index = 2060, + label = "C6H5 + C4H8S <=> C6H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(-28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad +""", +) + +entry( + index = 2061, + label = "C3H3 + C4H8S <=> C3H4-1 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000986,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2062, + label = "CH3S-2 + C4H8S <=> CH3SH_r2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000274,'cm^3/(mol*s)'), n=4.34, Ea=(44.4759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S +""", +) + +entry( + index = 2063, + label = "C2H5S + C4H8S <=> C2H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS +""", +) + +entry( + index = 2064, + label = "C3H7S + C4H8S <=> C3H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000138,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S +""", +) + +entry( + index = 2065, + label = "C2H3S-2 + C4H8S <=> C2H4S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS +""", +) + +entry( + index = 2066, + label = "C3H5S + C4H8S <=> C3H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs +""", +) + +entry( + index = 2067, + label = "C2H3S-3 + C4H8S <=> C2H4S-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000969,'cm^3/(mol*s)'), n=4.34, Ea=(-54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2068, + label = "C3H3S + C4H8S <=> C3H4S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS +""", +) + +entry( + index = 2069, + label = "C3H5S-2 + C4H8S <=> C3H6S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(78.9521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS +""", +) + +entry( + index = 2070, + label = "C4H7S-2 + C4H8S <=> C4H8S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS +""", +) + +entry( + index = 2071, + label = "C2H3S2 + C4H8S <=> C2H4S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(126.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS +""", +) + +entry( + index = 2072, + label = "C3H5S2 + C4H8S <=> C3H6S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000627,'cm^3/(mol*s)'), n=4.34, Ea=(125.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS +""", +) + +entry( + index = 2073, + label = "C3H3S-2 + C4H8S <=> C3H4S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000321,'cm^3/(mol*s)'), n=4.34, Ea=(62.4671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS +""", +) + +entry( + index = 2074, + label = "C4H5S + C4H8S <=> C4H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.03e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.8647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS +""", +) + +entry( + index = 2075, + label = "C7H7S + C4H8S <=> C7H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(66.4419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS +""", +) + +entry( + index = 2076, + label = "C8H9S + C4H8S <=> C8H10S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.22e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS +""", +) + +entry( + index = 2077, + label = "CHS + C4H8S <=> CH2S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0115,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad +""", +) + +entry( + index = 2078, + label = "C4H8S + C2H3S <=> C2H4S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs +""", +) + +entry( + index = 2079, + label = "CHS2 + C4H8S <=> CH2S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00304,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S +""", +) + +entry( + index = 2080, + label = "C3H3S-3 + C4H8S <=> C3H4S-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd +""", +) + +entry( + index = 2081, + label = "C3HS + C4H8S <=> C3H2S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct +""", +) + +entry( + index = 2082, + label = "H + C2H4S-3 <=> H2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.187,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad +""", +) + +entry( + index = 2083, + label = "C2H4S-3 + CH3_r3 <=> CH4b + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00444,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl +""", +) + +entry( + index = 2084, + label = "C2H4S-3 + C2H5 <=> C2H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000521,'cm^3/(mol*s)'), n=4.34, Ea=(53.8062,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2085, + label = "C2H4S-3 + C3H7 <=> C3H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000502,'cm^3/(mol*s)'), n=4.34, Ea=(42.8442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2086, + label = "C2H4S-3 + C4H9-4 <=> iC4H10b + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000421,'cm^3/(mol*s)'), n=4.34, Ea=(38.3254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2087, + label = "C2H4S-3 + C3H5 <=> C3H6 + C2H3S-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2088, + label = "C2H4S-3 + C4H7-4 <=> C4H8-4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000959,'cm^3/(mol*s)'), n=4.34, Ea=(95.8973,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2089, + label = "C4H3 + C3H6S <=> C4H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001096,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct +""", +) + +entry( + index = 2090, + label = "C2H4S-3 + C5H9-5 <=> C5H10-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000124,'cm^3/(mol*s)'), n=4.34, Ea=(91.3786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2091, + label = "C2H4S-3 + C5H7-2 <=> C5H8-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000864,'cm^3/(mol*s)'), n=4.34, Ea=(134.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2092, + label = "C2H4S-3 + C6H9 <=> C6H10 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2093, + label = "C3H3-2 + C2H4S-3 <=> C3H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(102.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2094, + label = "C4H5-5 + C2H4S-3 <=> C4H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2095, + label = "C5H7-3 + C2H4S-3 <=> C5H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(87.7803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2096, + label = "C5H3 + C2H4S-3 <=> C5H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2097, + label = "C6H5-2 + C2H4S-3 <=> C6H6-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.66e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2098, + label = "C2H4S-3 + C7H7 <=> C7H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00172,'cm^3/(mol*s)'), n=4.34, Ea=(96.9516,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2099, + label = "C2H4S-3 + C8H9 <=> C8H10 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000605,'cm^3/(mol*s)'), n=4.34, Ea=(86.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2100, + label = "C2H4S-3 + C9H11 <=> C9H12 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.47e-05,'cm^3/(mol*s)'), n=4.34, Ea=(87.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2101, + label = "C2H4S-3 + C2H3 <=> C2H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2102, + label = "C2H4S-3 + C3H5-2 <=> C3H6-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2103, + label = "C2H4S-3 + C4H5-3 <=> C4H6-4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2104, + label = "C2H4S-3 + C6H5 <=> C6H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2105, + label = "C3H3 + C2H4S-3 <=> C3H4-1 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(76.7346,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2106, + label = "C2H4S-3 + CH3S-2 <=> CH3SH_r2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(78.1153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2107, + label = "C2H4S-3 + C2H5S <=> C2H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000989,'cm^3/(mol*s)'), n=4.34, Ea=(66.2327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2108, + label = "C3H7S + C2H4S-3 <=> C3H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(56.1493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2109, + label = "C2H4S-3 + C2H3S-2 <=> C2H4S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2110, + label = "C2H4S-3 + C3H5S <=> C3H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0049,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2111, + label = "C2H4S-3 + C4H7S <=> C4H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2112, + label = "C2H4S-3 + C3H3S <=> C3H4S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2113, + label = "C3H5S-2 + C2H4S-3 <=> C3H6S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2114, + label = "C4H7S-2 + C2H4S-3 <=> C4H8S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(108.115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2115, + label = "C2H4S-3 + C2H3S2 <=> C2H4S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(160.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2116, + label = "C2H4S-3 + C3H5S2 <=> C3H6S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(159.327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2117, + label = "C3H3S-2 + C2H4S-3 <=> C3H4S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(96.1065,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2118, + label = "C4H5S + C2H4S-3 <=> C4H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000241,'cm^3/(mol*s)'), n=4.34, Ea=(91.5041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2119, + label = "C2H4S-3 + C7H7S <=> C7H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(100.081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2120, + label = "C8H9S + C2H4S-3 <=> C8H10S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.61e-05,'cm^3/(mol*s)'), n=4.34, Ea=(89.2029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2121, + label = "CHS + C2H4S-3 <=> CH2S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0165,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2122, + label = "C2H4S-3 + C2H3S <=> C2H4S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2123, + label = "CHS2 + C2H4S-3 <=> CH2S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 2124, + label = "C2H4S-3 + C3H3S-3 <=> C3H4S-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00691,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd +""", +) + +entry( + index = 2125, + label = "C3HS + C2H4S-3 <=> C3H2S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct +""", +) + +entry( + index = 2126, + label = "H + C3H4S <=> H2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.5,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;H_rad +""", +) + +entry( + index = 2127, + label = "CH3_r3 + C3H4S <=> CH4b + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(88.3661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_methyl +""", +) + +entry( + index = 2128, + label = "C3H4S + C2H5 <=> C2H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00203,'cm^3/(mol*s)'), n=4.34, Ea=(71.6719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs +""", +) + +entry( + index = 2129, + label = "C3H4S + C3H7 <=> C3H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00287,'cm^3/(mol*s)'), n=4.34, Ea=(60.7098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2130, + label = "C3H4S + C4H9-4 <=> iC4H10b + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00351,'cm^3/(mol*s)'), n=4.34, Ea=(56.1911,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3 +""", +) + +entry( + index = 2131, + label = "C3H4S + C3H5 <=> C3H6 + C3H3S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd +""", +) + +entry( + index = 2132, + label = "C3H4S + C4H7-4 <=> C4H8-4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0242,'cm^3/(mol*s)'), n=4.34, Ea=(113.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs +""", +) + +entry( + index = 2133, + label = "C3H4S + C5H9-5 <=> C5H10-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0046,'cm^3/(mol*s)'), n=4.34, Ea=(109.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2 +""", +) + +entry( + index = 2134, + label = "C4H3 + C4H8S <=> C4H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct +""", +) + +entry( + index = 2135, + label = "C5H7-2 + C3H4S <=> C5H8-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(151.963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd +""", +) + +entry( + index = 2136, + label = "C6H9 + C3H4S <=> C6H10 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(136.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs +""", +) + +entry( + index = 2137, + label = "C3H3-2 + C3H4S <=> C3H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0164,'cm^3/(mol*s)'), n=4.34, Ea=(120.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct +""", +) + +entry( + index = 2138, + label = "C4H5-5 + C3H4S <=> C4H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00657,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs +""", +) + +entry( + index = 2139, + label = "C5H7-3 + C3H4S <=> C5H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00301,'cm^3/(mol*s)'), n=4.34, Ea=(105.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2 +""", +) + +entry( + index = 2140, + label = "C5H3 + C3H4S <=> C5H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0293,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt +""", +) + +entry( + index = 2141, + label = "C6H5-2 + C3H4S <=> C6H6-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs +""", +) + +entry( + index = 2142, + label = "C3H4S + C7H7 <=> C7H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(114.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb +""", +) + +entry( + index = 2143, + label = "C3H4S + C8H9 <=> C8H10 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(103.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs +""", +) + +entry( + index = 2144, + label = "C3H4S + C9H11 <=> C9H12 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000915,'cm^3/(mol*s)'), n=4.34, Ea=(105.479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2 +""", +) + +entry( + index = 2145, + label = "C2H3 + C3H4S <=> C2H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0128,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad +""", +) + +entry( + index = 2146, + label = "C3H5-2 + C3H4S <=> C3H6-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2147, + label = "C4H5-3 + C3H4S <=> C4H6-4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00589,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd +""", +) + +entry( + index = 2148, + label = "C3H4S + C6H5 <=> C6H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cb_rad +""", +) + +entry( + index = 2149, + label = "C3H3 + C3H4S <=> C3H4-1 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(94.6002,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2150, + label = "CH3S-2 + C3H4S <=> CH3SH_r2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(95.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S +""", +) + +entry( + index = 2151, + label = "C2H5S + C3H4S <=> C2H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS +""", +) + +entry( + index = 2152, + label = "C3H7S + C3H4S <=> C3H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.34, Ea=(74.015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S +""", +) + +entry( + index = 2153, + label = "C3H4S + C2H3S-2 <=> C2H4S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0387,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS +""", +) + +entry( + index = 2154, + label = "C3H4S + C3H5S <=> C3H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(119.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs +""", +) + +entry( + index = 2155, + label = "C3H4S + C4H7S <=> C4H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0413,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2 +""", +) + +entry( + index = 2156, + label = "C2H3S-3 + C3H4S <=> C2H4S-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2157, + label = "C3H5S-2 + C3H4S <=> C3H6S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0765,'cm^3/(mol*s)'), n=4.34, Ea=(130.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS +""", +) + +entry( + index = 2158, + label = "C4H7S-2 + C3H4S <=> C4H8S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(125.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS +""", +) + +entry( + index = 2159, + label = "C2H3S2 + C3H4S <=> C2H4S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=4.34, Ea=(178.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS +""", +) + +entry( + index = 2160, + label = "C3H5S2 + C3H4S <=> C3H6S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.195,'cm^3/(mol*s)'), n=4.34, Ea=(177.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS +""", +) + +entry( + index = 2161, + label = "C3H3S-2 + C3H4S <=> C3H4S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS +""", +) + +entry( + index = 2162, + label = "C4H5S + C3H4S <=> C4H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(109.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS +""", +) + +entry( + index = 2163, + label = "C7H7S + C3H4S <=> C7H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(117.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS +""", +) + +entry( + index = 2164, + label = "C8H9S + C3H4S <=> C8H10S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00807,'cm^3/(mol*s)'), n=4.34, Ea=(107.069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS +""", +) + +entry( + index = 2165, + label = "CHS + C3H4S <=> CH2S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.044,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad +""", +) + +entry( + index = 2166, + label = "C3H4S + C2H3S <=> C2H4S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0342,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs +""", +) + +entry( + index = 2167, + label = "CHS2 + C3H4S <=> CH2S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S +""", +) + +entry( + index = 2168, + label = "C3H4S + C3H3S-3 <=> C3H4S-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd +""", +) + +entry( + index = 2169, + label = "C3HS + C3H4S <=> C3H2S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0515,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct +""", +) + +entry( + index = 2170, + label = "H + C3H6S-2 <=> H2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.41,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;H_rad +""", +) + +entry( + index = 2171, + label = "C3H6S-2 + CH3_r3 <=> CH4b + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0097,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_methyl +""", +) + +entry( + index = 2172, + label = "C3H6S-2 + C2H5 <=> C2H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001318,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs +""", +) + +entry( + index = 2173, + label = "C3H6S-2 + C3H7 <=> C3H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC +""", +) + +entry( + index = 2174, + label = "C3H6S-2 + C4H9-4 <=> iC4H10b + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001424,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3 +""", +) + +entry( + index = 2175, + label = "C3H6S-2 + C3H5 <=> C3H6 + C3H5S-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd +""", +) + +entry( + index = 2176, + label = "C3H6S-2 + C4H7-4 <=> C4H8-4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00322,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs +""", +) + +entry( + index = 2177, + label = "C3H6S-2 + C5H9-5 <=> C5H10-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2 +""", +) + +entry( + index = 2178, + label = "C3H6S-2 + C5H7-2 <=> C5H8-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd +""", +) + +entry( + index = 2179, + label = "C4H3 + C2H4S-3 <=> C4H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000518,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2180, + label = "C3H6S-2 + C6H9 <=> C6H10 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001442,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs +""", +) + +entry( + index = 2181, + label = "C3H3-2 + C3H6S-2 <=> C3H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct +""", +) + +entry( + index = 2182, + label = "C4H5-5 + C3H6S-2 <=> C4H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000874,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs +""", +) + +entry( + index = 2183, + label = "C5H7-3 + C3H6S-2 <=> C5H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000318,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2 +""", +) + +entry( + index = 2184, + label = "C5H3 + C3H6S-2 <=> C5H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001012,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt +""", +) + +entry( + index = 2185, + label = "C6H5-2 + C3H6S-2 <=> C6H6-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.94e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs +""", +) + +entry( + index = 2186, + label = "C3H6S-2 + C7H7 <=> C7H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.005,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb +""", +) + +entry( + index = 2187, + label = "C3H6S-2 + C8H9 <=> C8H10 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs +""", +) + +entry( + index = 2188, + label = "C3H6S-2 + C9H11 <=> C9H12 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.62e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2 +""", +) + +entry( + index = 2189, + label = "C2H3 + C3H6S-2 <=> C2H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01046,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad +""", +) + +entry( + index = 2190, + label = "C3H6S-2 + C3H5-2 <=> C3H6-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC +""", +) + +entry( + index = 2191, + label = "C3H6S-2 + C4H5-3 <=> C4H6-4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd +""", +) + +entry( + index = 2192, + label = "C3H6S-2 + C6H5 <=> C6H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cb_rad +""", +) + +entry( + index = 2193, + label = "C3H3 + C3H6S-2 <=> C3H4-1 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0061,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2194, + label = "CH3S-2 + C3H6S-2 <=> CH3SH_r2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S +""", +) + +entry( + index = 2195, + label = "C2H5S + C3H6S-2 <=> C2H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS +""", +) + +entry( + index = 2196, + label = "C3H7S + C3H6S-2 <=> C3H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S +""", +) + +entry( + index = 2197, + label = "C3H6S-2 + C2H3S-2 <=> C2H4S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001168,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS +""", +) + +entry( + index = 2198, + label = "C3H6S-2 + C3H5S <=> C3H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001752,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs +""", +) + +entry( + index = 2199, + label = "C3H6S-2 + C4H7S <=> C4H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000778,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2 +""", +) + +entry( + index = 2200, + label = "C2H3S-3 + C3H6S-2 <=> C2H4S-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000918,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS +""", +) + +entry( + index = 2201, + label = "C3H6S-2 + C3H3S <=> C3H4S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS +""", +) + +entry( + index = 2202, + label = "C4H7S-2 + C3H6S-2 <=> C4H8S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS +""", +) + +entry( + index = 2203, + label = "C2H3S2 + C3H6S-2 <=> C2H4S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS +""", +) + +entry( + index = 2204, + label = "C3H5S2 + C3H6S-2 <=> C3H6S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000968,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS +""", +) + +entry( + index = 2205, + label = "C3H3S-2 + C3H6S-2 <=> C3H4S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00136,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS +""", +) + +entry( + index = 2206, + label = "C4H5S + C3H6S-2 <=> C4H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS +""", +) + +entry( + index = 2207, + label = "C7H7S + C3H6S-2 <=> C7H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000642,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS +""", +) + +entry( + index = 2208, + label = "C8H9S + C3H6S-2 <=> C8H10S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS +""", +) + +entry( + index = 2209, + label = "CHS + C3H6S-2 <=> CH2S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.036,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad +""", +) + +entry( + index = 2210, + label = "C3H6S-2 + C2H3S <=> C2H4S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs +""", +) + +entry( + index = 2211, + label = "CHS2 + C3H6S-2 <=> CH2S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00894,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S +""", +) + +entry( + index = 2212, + label = "C3H6S-2 + C3H3S-3 <=> C3H4S-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0151,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd +""", +) + +entry( + index = 2213, + label = "C3HS + C3H6S-2 <=> C3H2S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct +""", +) + +entry( + index = 2214, + label = "H + C3H6S2 <=> H2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;H_rad +""", +) + +entry( + index = 2215, + label = "C3H6S2 + CH3_r3 <=> CH4b + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_methyl +""", +) + +entry( + index = 2216, + label = "C3H6S2 + C2H5 <=> C2H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2217, + label = "C3H6S2 + C3H7 <=> C3H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000328,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2218, + label = "C3H6S2 + C4H9-4 <=> iC4H10b + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3 +""", +) + +entry( + index = 2219, + label = "C3H6S2 + C3H5 <=> C3H6 + C3H5S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2220, + label = "C3H6S2 + C4H7-4 <=> C4H8-4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000721,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2221, + label = "C3H6S2 + C5H9-5 <=> C5H10-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.84e-05,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2222, + label = "C3H6S2 + C5H7-2 <=> C5H8-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2223, + label = "C3H6S2 + C6H9 <=> C6H10 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2224, + label = "C4H3 + C3H4S <=> C4H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct +""", +) + +entry( + index = 2225, + label = "C3H3-2 + C3H6S2 <=> C3H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000754,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2226, + label = "C4H5-5 + C3H6S2 <=> C4H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000196,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2227, + label = "C5H7-3 + C3H6S2 <=> C5H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2228, + label = "C5H3 + C3H6S2 <=> C5H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000228,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2229, + label = "C6H5-2 + C3H6S2 <=> C6H6-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.23e-06,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2230, + label = "C3H6S2 + C7H7 <=> C7H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2231, + label = "C3H6S2 + C8H9 <=> C8H10 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000455,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2232, + label = "C3H6S2 + C9H11 <=> C9H12 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2233, + label = "C2H3 + C3H6S2 <=> C2H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad +""", +) + +entry( + index = 2234, + label = "C3H6S2 + C3H5-2 <=> C3H6-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00156,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2235, + label = "C3H6S2 + C4H5-3 <=> C4H6-4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd +""", +) + +entry( + index = 2236, + label = "C3H6S2 + C6H5 <=> C6H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad +""", +) + +entry( + index = 2237, + label = "C3H3 + C3H6S2 <=> C3H4-1 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00167,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2238, + label = "CH3S-2 + C3H6S2 <=> CH3SH_r2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S +""", +) + +entry( + index = 2239, + label = "C2H5S + C3H6S2 <=> C2H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000574,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS +""", +) + +entry( + index = 2240, + label = "C3H7S + C3H6S2 <=> C3H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000262,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S +""", +) + +entry( + index = 2241, + label = "C3H6S2 + C2H3S-2 <=> C2H4S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000267,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS +""", +) + +entry( + index = 2242, + label = "C3H6S2 + C3H5S <=> C3H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000327,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2243, + label = "C3H6S2 + C4H7S <=> C4H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2244, + label = "C2H3S-3 + C3H6S2 <=> C2H4S-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(-52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2245, + label = "C3H6S2 + C3H3S <=> C3H4S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS +""", +) + +entry( + index = 2246, + label = "C3H5S-2 + C3H6S2 <=> C3H6S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS +""", +) + +entry( + index = 2247, + label = "C4H7S-2 + C3H6S2 <=> C4H8S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.16e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS +""", +) + +entry( + index = 2248, + label = "C2H3S2 + C3H6S2 <=> C2H4S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000832,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS +""", +) + +entry( + index = 2249, + label = "C3H3S-2 + C3H6S2 <=> C3H4S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000359,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS +""", +) + +entry( + index = 2250, + label = "C4H5S + C3H6S2 <=> C4H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000111,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS +""", +) + +entry( + index = 2251, + label = "C7H7S + C3H6S2 <=> C7H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS +""", +) + +entry( + index = 2252, + label = "C8H9S + C3H6S2 <=> C8H10S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS +""", +) + +entry( + index = 2253, + label = "CHS + C3H6S2 <=> CH2S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad +""", +) + +entry( + index = 2254, + label = "C3H6S2 + C2H3S <=> C2H4S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00605,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs +""", +) + +entry( + index = 2255, + label = "CHS2 + C3H6S2 <=> CH2S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S +""", +) + +entry( + index = 2256, + label = "C3H6S2 + C3H3S-3 <=> C3H4S-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00505,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd +""", +) + +entry( + index = 2257, + label = "C3HS + C3H6S2 <=> C3H2S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct +""", +) + +entry( + index = 2258, + label = "H + C2H4S2 <=> H2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.618,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;H_rad +""", +) + +entry( + index = 2259, + label = "C2H4S2 + CH3_r3 <=> CH4b + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_methyl +""", +) + +entry( + index = 2260, + label = "C2H4S2 + C2H5 <=> C2H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001658,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs +""", +) + +entry( + index = 2261, + label = "C2H4S2 + C3H7 <=> C3H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC +""", +) + +entry( + index = 2262, + label = "C2H4S2 + C4H9-4 <=> iC4H10b + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001244,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3 +""", +) + +entry( + index = 2263, + label = "C2H4S2 + C3H5 <=> C3H6 + C2H3S2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd +""", +) + +entry( + index = 2264, + label = "C2H4S2 + C4H7-4 <=> C4H8-4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs +""", +) + +entry( + index = 2265, + label = "C2H4S2 + C5H9-5 <=> C5H10-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000302,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2 +""", +) + +entry( + index = 2266, + label = "C2H4S2 + C5H7-2 <=> C5H8-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001784,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd +""", +) + +entry( + index = 2267, + label = "C2H4S2 + C6H9 <=> C6H10 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.42e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs +""", +) + +entry( + index = 2268, + label = "C3H3-2 + C2H4S2 <=> C3H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct +""", +) + +entry( + index = 2269, + label = "C4H3 + C3H6S-2 <=> C4H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001134,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct +""", +) + +entry( + index = 2270, + label = "C4H5-5 + C2H4S2 <=> C4H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs +""", +) + +entry( + index = 2271, + label = "C5H7-3 + C2H4S2 <=> C5H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000272,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2 +""", +) + +entry( + index = 2272, + label = "C5H3 + C2H4S2 <=> C5H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001022,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt +""", +) + +entry( + index = 2273, + label = "C6H5-2 + C2H4S2 <=> C6H6-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.32e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs +""", +) + +entry( + index = 2274, + label = "C2H4S2 + C7H7 <=> C7H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0045,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb +""", +) + +entry( + index = 2275, + label = "C2H4S2 + C8H9 <=> C8H10 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001522,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs +""", +) + +entry( + index = 2276, + label = "C2H4S2 + C9H11 <=> C9H12 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2 +""", +) + +entry( + index = 2277, + label = "C2H3 + C2H4S2 <=> C2H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad +""", +) + +entry( + index = 2278, + label = "C2H4S2 + C3H5-2 <=> C3H6-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00718,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC +""", +) + +entry( + index = 2279, + label = "C2H4S2 + C4H5-3 <=> C4H6-4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0073,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd +""", +) + +entry( + index = 2280, + label = "C2H4S2 + C6H5 <=> C6H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.02,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cb_rad +""", +) + +entry( + index = 2281, + label = "C3H3 + C2H4S2 <=> C3H4-1 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00548,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2282, + label = "CH3S-2 + C2H4S2 <=> CH3SH_r2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000368,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S +""", +) + +entry( + index = 2283, + label = "C2H5S + C2H4S2 <=> C2H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS +""", +) + +entry( + index = 2284, + label = "C3H7S + C2H4S2 <=> C3H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S +""", +) + +entry( + index = 2285, + label = "C2H4S2 + C2H3S-2 <=> C2H4S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS +""", +) + +entry( + index = 2286, + label = "C2H4S2 + C3H5S <=> C3H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs +""", +) + +entry( + index = 2287, + label = "C2H4S2 + C4H7S <=> C4H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001378,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2 +""", +) + +entry( + index = 2288, + label = "C2H3S-3 + C2H4S2 <=> C2H4S-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(-50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS +""", +) + +entry( + index = 2289, + label = "C2H4S2 + C3H3S <=> C3H4S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0632,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS +""", +) + +entry( + index = 2290, + label = "C3H5S-2 + C2H4S2 <=> C3H6S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000726,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS +""", +) + +entry( + index = 2291, + label = "C4H7S-2 + C2H4S2 <=> C4H8S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS +""", +) + +entry( + index = 2292, + label = "C3H5S2 + C2H4S2 <=> C3H6S2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS +""", +) + +entry( + index = 2293, + label = "C3H3S-2 + C2H4S2 <=> C3H4S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS +""", +) + +entry( + index = 2294, + label = "C4H5S + C2H4S2 <=> C4H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001598,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS +""", +) + +entry( + index = 2295, + label = "C7H7S + C2H4S2 <=> C7H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001738,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS +""", +) + +entry( + index = 2296, + label = "C8H9S + C2H4S2 <=> C8H10S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.04e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS +""", +) + +entry( + index = 2297, + label = "CHS + C2H4S2 <=> CH2S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0544,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad +""", +) + +entry( + index = 2298, + label = "C2H4S2 + C2H3S <=> C2H4S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs +""", +) + +entry( + index = 2299, + label = "CHS2 + C2H4S2 <=> CH2S2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00406,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S +""", +) + +entry( + index = 2300, + label = "C2H4S2 + C3H3S-3 <=> C3H4S-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd +""", +) + +entry( + index = 2301, + label = "C3HS + C2H4S2 <=> C3H2S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0638,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct +""", +) + +entry( + index = 2302, + label = "C4H3 + C3H6S2 <=> C4H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000379,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct +""", +) + +entry( + index = 2303, + label = "H + C3H4S-2 <=> H2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;H_rad +""", +) + +entry( + index = 2304, + label = "C3H4S-2 + CH3_r3 <=> CH4b + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_methyl +""", +) + +entry( + index = 2305, + label = "C3H4S-2 + C2H5 <=> C2H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000922,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs +""", +) + +entry( + index = 2306, + label = "C3H4S-2 + C3H7 <=> C3H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001028,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC +""", +) + +entry( + index = 2307, + label = "C3H4S-2 + C4H9-4 <=> iC4H10b + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3 +""", +) + +entry( + index = 2308, + label = "C3H4S-2 + C3H5 <=> C3H6 + C3H3S-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd +""", +) + +entry( + index = 2309, + label = "C3H4S-2 + C4H7-4 <=> C4H8-4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs +""", +) + +entry( + index = 2310, + label = "C3H4S-2 + C5H9-5 <=> C5H10-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2 +""", +) + +entry( + index = 2311, + label = "C3H4S-2 + C5H7-2 <=> C5H8-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd +""", +) + +entry( + index = 2312, + label = "C3H4S-2 + C6H9 <=> C6H10 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs +""", +) + +entry( + index = 2313, + label = "C3H4S-2 + C3H3-2 <=> C3H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct +""", +) + +entry( + index = 2314, + label = "C3H4S-2 + C4H5-5 <=> C4H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs +""", +) + +entry( + index = 2315, + label = "C5H7-3 + C3H4S-2 <=> C5H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00055,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2 +""", +) + +entry( + index = 2316, + label = "C4H3 + C2H4S2 <=> C4H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001712,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct +""", +) + +entry( + index = 2317, + label = "C3H4S-2 + C5H3 <=> C5H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt +""", +) + +entry( + index = 2318, + label = "C3H4S-2 + C6H5-2 <=> C6H6-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001698,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs +""", +) + +entry( + index = 2319, + label = "C3H4S-2 + C7H7 <=> C7H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb +""", +) + +entry( + index = 2320, + label = "C3H4S-2 + C8H9 <=> C8H10 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001422,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs +""", +) + +entry( + index = 2321, + label = "C3H4S-2 + C9H11 <=> C9H12 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2 +""", +) + +entry( + index = 2322, + label = "C3H4S-2 + C2H3 <=> C2H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00732,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad +""", +) + +entry( + index = 2323, + label = "C3H4S-2 + C3H5-2 <=> C3H6-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00398,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC +""", +) + +entry( + index = 2324, + label = "C3H4S-2 + C4H5-3 <=> C4H6-4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00338,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd +""", +) + +entry( + index = 2325, + label = "C3H4S-2 + C6H5 <=> C6H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cb_rad +""", +) + +entry( + index = 2326, + label = "C3H4S-2 + C3H3 <=> C3H4-1 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2327, + label = "C3H4S-2 + CH3S-2 <=> CH3SH_r2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S +""", +) + +entry( + index = 2328, + label = "C3H4S-2 + C2H5S <=> C2H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001526,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS +""", +) + +entry( + index = 2329, + label = "C3H4S-2 + C3H7S <=> C3H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000854,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S +""", +) + +entry( + index = 2330, + label = "C3H4S-2 + C2H3S-2 <=> C2H4S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS +""", +) + +entry( + index = 2331, + label = "C3H4S-2 + C3H5S <=> C3H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs +""", +) + +entry( + index = 2332, + label = "C3H4S-2 + C4H7S <=> C4H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000748,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2 +""", +) + +entry( + index = 2333, + label = "C2H3S-3 + C3H4S-2 <=> C2H4S-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS +""", +) + +entry( + index = 2334, + label = "C3H4S-2 + C3H3S <=> C3H4S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0292,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS +""", +) + +entry( + index = 2335, + label = "C3H4S-2 + C3H5S-2 <=> C3H6S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001872,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS +""", +) + +entry( + index = 2336, + label = "C3H4S-2 + C4H7S-2 <=> C4H8S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS +""", +) + +entry( + index = 2337, + label = "C3H4S-2 + C2H3S2 <=> C2H4S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(64.4754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS +""", +) + +entry( + index = 2338, + label = "C3H4S-2 + C3H5S2 <=> C3H6S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00093,'cm^3/(mol*s)'), n=4.34, Ea=(63.2202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS +""", +) + +entry( + index = 2339, + label = "C4H5S + C3H4S-2 <=> C4H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS +""", +) + +entry( + index = 2340, + label = "C3H4S-2 + C7H7S <=> C7H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000448,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS +""", +) + +entry( + index = 2341, + label = "C3H4S-2 + C8H9S <=> C8H10S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001562,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS +""", +) + +entry( + index = 2342, + label = "CHS + C3H4S-2 <=> CH2S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0252,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad +""", +) + +entry( + index = 2343, + label = "C3H4S-2 + C2H3S <=> C2H4S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs +""", +) + +entry( + index = 2344, + label = "CHS2 + C3H4S-2 <=> CH2S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00624,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S +""", +) + +entry( + index = 2345, + label = "C3H4S-2 + C3H3S-3 <=> C3H4S-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd +""", +) + +entry( + index = 2346, + label = "C3H4S-2 + C3HS <=> C3H2S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0296,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct +""", +) + +entry( + index = 2347, + label = "H + C4H6S <=> H2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.175,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;H_rad +""", +) + +entry( + index = 2348, + label = "C4H6S + CH3_r3 <=> CH4b + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_methyl +""", +) + +entry( + index = 2349, + label = "C4H6S + C2H5 <=> C2H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2350, + label = "C4H6S + C3H7 <=> C3H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2351, + label = "C4H6S + C4H9-4 <=> iC4H10b + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3 +""", +) + +entry( + index = 2352, + label = "C4H6S + C3H5 <=> C3H6 + C4H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2353, + label = "C4H6S + C4H7-4 <=> C4H8-4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2354, + label = "C4H6S + C5H9-5 <=> C5H10-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2355, + label = "C4H6S + C5H7-2 <=> C5H8-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000961,'cm^3/(mol*s)'), n=4.34, Ea=(42.5931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2356, + label = "C4H6S + C6H9 <=> C6H10 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.39e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2357, + label = "C3H3-2 + C4H6S <=> C3H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0024,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2358, + label = "C4H6S + C4H5-5 <=> C4H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000622,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2359, + label = "C5H7-3 + C4H6S <=> C5H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000184,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2360, + label = "C4H6S + C5H3 <=> C5H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0018,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2361, + label = "C6H5-2 + C4H6S <=> C6H6-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.71e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2362, + label = "C4H6S + C7H7 <=> C7H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00176,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2363, + label = "C4H6S + C8H9 <=> C8H10 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000583,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2364, + label = "C4H6S + C9H11 <=> C9H12 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2365, + label = "C4H6S + C2H3 <=> C2H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad +""", +) + +entry( + index = 2366, + label = "C4H6S + C3H5-2 <=> C3H6-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2367, + label = "C4H6S + C4H5-3 <=> C4H6-4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd +""", +) + +entry( + index = 2368, + label = "C4H6S + C6H5 <=> C6H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad +""", +) + +entry( + index = 2369, + label = "C4H6S + C3H3 <=> C3H4-1 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2370, + label = "C4H6S + CH3S-2 <=> CH3SH_r2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000333,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S +""", +) + +entry( + index = 2371, + label = "C4H6S + C2H5S <=> C2H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS +""", +) + +entry( + index = 2372, + label = "C4H6S + C3H7S <=> C3H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000336,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S +""", +) + +entry( + index = 2373, + label = "C4H6S + C2H3S-2 <=> C2H4S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00047,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS +""", +) + +entry( + index = 2374, + label = "C4H6S + C3H5S <=> C3H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000575,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2375, + label = "C4H6S + C4H7S <=> C4H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000209,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2376, + label = "C2H3S-3 + C4H6S <=> C2H4S-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000369,'cm^3/(mol*s)'), n=4.34, Ea=(-47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2377, + label = "C4H6S + C3H3S <=> C3H4S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS +""", +) + +entry( + index = 2378, + label = "C4H6S + C3H5S-2 <=> C3H6S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000907,'cm^3/(mol*s)'), n=4.34, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS +""", +) + +entry( + index = 2379, + label = "C4H6S + C4H7S-2 <=> C4H8S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS +""", +) + +entry( + index = 2380, + label = "C4H6S + C2H3S2 <=> C2H4S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS +""", +) + +entry( + index = 2381, + label = "C4H6S + C3H5S2 <=> C3H6S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000306,'cm^3/(mol*s)'), n=4.34, Ea=(67.8226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS +""", +) + +entry( + index = 2382, + label = "C4H6S + C3H3S-2 <=> C3H4S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00114,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS +""", +) + +entry( + index = 2383, + label = "C4H6S + C7H7S <=> C7H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000217,'cm^3/(mol*s)'), n=4.34, Ea=(8.5772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS +""", +) + +entry( + index = 2384, + label = "C4H6S + C8H9S <=> C8H10S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS +""", +) + +entry( + index = 2385, + label = "CHS + C4H6S <=> CH2S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad +""", +) + +entry( + index = 2386, + label = "C4H6S + C2H3S <=> C2H4S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00775,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs +""", +) + +entry( + index = 2387, + label = "CHS2 + C4H6S <=> CH2S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00369,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S +""", +) + +entry( + index = 2388, + label = "C4H6S + C3H3S-3 <=> C3H4S-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00647,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd +""", +) + +entry( + index = 2389, + label = "C3HS + C4H6S <=> C3H2S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct +""", +) + +entry( + index = 2390, + label = "H + C7H8S <=> H2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.27,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;H_rad +""", +) + +entry( + index = 2391, + label = "C7H8S + CH3_r3 <=> CH4b + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_methyl +""", +) + +entry( + index = 2392, + label = "C7H8S + C2H5 <=> C2H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs +""", +) + +entry( + index = 2393, + label = "C7H8S + C3H7 <=> C3H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000972,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC +""", +) + +entry( + index = 2394, + label = "C7H8S + C4H9-4 <=> iC4H10b + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000942,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3 +""", +) + +entry( + index = 2395, + label = "C7H8S + C3H5 <=> C3H6 + C7H7S", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.00712,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd +""", +) + +entry( + index = 2396, + label = "C7H8S + C4H7-4 <=> C4H8-4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs +""", +) + +entry( + index = 2397, + label = "C7H8S + C5H9-5 <=> C5H10-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00032,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2 +""", +) + +entry( + index = 2398, + label = "C7H8S + C5H7-2 <=> C5H8-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0022,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd +""", +) + +entry( + index = 2399, + label = "C7H8S + C6H9 <=> C6H10 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(9.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs +""", +) + +entry( + index = 2400, + label = "C3H3-2 + C7H8S <=> C3H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct +""", +) + +entry( + index = 2401, + label = "C4H5-5 + C7H8S <=> C4H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000578,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs +""", +) + +entry( + index = 2402, + label = "C5H7-3 + C7H8S <=> C5H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2 +""", +) + +entry( + index = 2403, + label = "C5H3 + C7H8S <=> C5H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00067,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt +""", +) + +entry( + index = 2404, + label = "C6H5-2 + C7H8S <=> C6H6-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs +""", +) + +entry( + index = 2405, + label = "C4H3 + C3H4S-2 <=> C4H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000794,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct +""", +) + +entry( + index = 2406, + label = "C7H8S + C7H7 <=> C7H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb +""", +) + +entry( + index = 2407, + label = "C7H8S + C8H9 <=> C8H10 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs +""", +) + +entry( + index = 2408, + label = "C7H8S + C9H11 <=> C9H12 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.36e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2 +""", +) + +entry( + index = 2409, + label = "C2H3 + C7H8S <=> C2H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad +""", +) + +entry( + index = 2410, + label = "C7H8S + C3H5-2 <=> C3H6-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC +""", +) + +entry( + index = 2411, + label = "C7H8S + C4H5-3 <=> C4H6-4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd +""", +) + +entry( + index = 2412, + label = "C7H8S + C6H5 <=> C6H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cb_rad +""", +) + +entry( + index = 2413, + label = "C3H3 + C7H8S <=> C3H4-1 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2414, + label = "CH3S-2 + C7H8S <=> CH3SH_r2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000534,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S +""", +) + +entry( + index = 2415, + label = "C2H5S + C7H8S <=> C2H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001444,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS +""", +) + +entry( + index = 2416, + label = "C3H7S + C7H8S <=> C3H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S +""", +) + +entry( + index = 2417, + label = "C7H8S + C2H3S-2 <=> C2H4S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000772,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS +""", +) + +entry( + index = 2418, + label = "C7H8S + C3H5S <=> C3H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs +""", +) + +entry( + index = 2419, + label = "C7H8S + C4H7S <=> C4H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2 +""", +) + +entry( + index = 2420, + label = "C2H3S-3 + C7H8S <=> C2H4S-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(-37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS +""", +) + +entry( + index = 2421, + label = "C7H8S + C3H3S <=> C3H4S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0276,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS +""", +) + +entry( + index = 2422, + label = "C3H5S-2 + C7H8S <=> C3H6S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001772,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS +""", +) + +entry( + index = 2423, + label = "C4H7S-2 + C7H8S <=> C4H8S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS +""", +) + +entry( + index = 2424, + label = "C2H3S2 + C7H8S <=> C2H4S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS +""", +) + +entry( + index = 2425, + label = "C3H5S2 + C7H8S <=> C3H6S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00064,'cm^3/(mol*s)'), n=4.34, Ea=(59.2454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS +""", +) + +entry( + index = 2426, + label = "C3H3S-2 + C7H8S <=> C3H4S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS +""", +) + +entry( + index = 2427, + label = "C4H5S + C7H8S <=> C4H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00034,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS +""", +) + +entry( + index = 2428, + label = "C8H9S + C7H8S <=> C8H10S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0001476,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS +""", +) + +entry( + index = 2429, + label = "CHS + C7H8S <=> CH2S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad +""", +) + +entry( + index = 2430, + label = "C7H8S + C2H3S <=> C2H4S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs +""", +) + +entry( + index = 2431, + label = "CHS2 + C7H8S <=> CH2S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S +""", +) + +entry( + index = 2432, + label = "C7H8S + C3H3S-3 <=> C3H4S-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd +""", +) + +entry( + index = 2433, + label = "C3HS + C7H8S <=> C3H2S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.028,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct +""", +) + +entry( + index = 2434, + label = "H + C8H10S <=> H2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;H_rad +""", +) + +entry( + index = 2435, + label = "C8H10S + CH3_r3 <=> CH4b + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_methyl +""", +) + +entry( + index = 2436, + label = "C8H10S + C2H5 <=> C2H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2437, + label = "C8H10S + C3H7 <=> C3H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2438, + label = "C8H10S + C4H9-4 <=> iC4H10b + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000145,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3 +""", +) + +entry( + index = 2439, + label = "C8H10S + C3H5 <=> C3H6 + C8H9S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.001656,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2440, + label = "C8H10S + C4H7-4 <=> C4H8-4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000404,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2441, + label = "C8H10S + C5H9-5 <=> C5H10-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.95e-05,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2442, + label = "C8H10S + C5H7-2 <=> C5H8-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(44.8943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2443, + label = "C8H10S + C6H9 <=> C6H10 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.48e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2444, + label = "C3H3-2 + C8H10S <=> C3H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2445, + label = "C4H5-5 + C8H10S <=> C4H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2446, + label = "C5H7-3 + C8H10S <=> C5H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2447, + label = "C5H3 + C8H10S <=> C5H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000128,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2448, + label = "C6H5-2 + C8H10S <=> C6H6-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.05e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2449, + label = "C8H10S + C7H7 <=> C7H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000768,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2450, + label = "C4H3 + C4H6S <=> C4H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000486,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct +""", +) + +entry( + index = 2451, + label = "C8H10S + C8H9 <=> C8H10 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000255,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2452, + label = "C8H10S + C9H11 <=> C9H12 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2453, + label = "C2H3 + C8H10S <=> C2H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00196,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad +""", +) + +entry( + index = 2454, + label = "C8H10S + C3H5-2 <=> C3H6-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2455, + label = "C8H10S + C4H5-3 <=> C4H6-4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000904,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd +""", +) + +entry( + index = 2456, + label = "C8H10S + C6H5 <=> C6H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00249,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad +""", +) + +entry( + index = 2457, + label = "C3H3 + C8H10S <=> C3H4-1 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000937,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2458, + label = "CH3S-2 + C8H10S <=> CH3SH_r2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000146,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S +""", +) + +entry( + index = 2459, + label = "C2H5S + C8H10S <=> C2H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000322,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS +""", +) + +entry( + index = 2460, + label = "C3H7S + C8H10S <=> C3H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000147,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S +""", +) + +entry( + index = 2461, + label = "C8H10S + C2H3S-2 <=> C2H4S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00015,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS +""", +) + +entry( + index = 2462, + label = "C8H10S + C3H5S <=> C3H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2463, + label = "C8H10S + C4H7S <=> C4H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2464, + label = "C2H3S-3 + C8H10S <=> C2H4S-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000118,'cm^3/(mol*s)'), n=4.34, Ea=(-49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2465, + label = "C8H10S + C3H3S <=> C3H4S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS +""", +) + +entry( + index = 2466, + label = "C3H5S-2 + C8H10S <=> C3H6S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000396,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS +""", +) + +entry( + index = 2467, + label = "C4H7S-2 + C8H10S <=> C4H8S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.9117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS +""", +) + +entry( + index = 2468, + label = "C2H3S2 + C8H10S <=> C2H4S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000466,'cm^3/(mol*s)'), n=4.34, Ea=(71.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS +""", +) + +entry( + index = 2469, + label = "C3H5S2 + C8H10S <=> C3H6S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.75e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.1238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS +""", +) + +entry( + index = 2470, + label = "C3H3S-2 + C8H10S <=> C3H4S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS +""", +) + +entry( + index = 2471, + label = "C4H5S + C8H10S <=> C4H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS +""", +) + +entry( + index = 2472, + label = "C7H7S + C8H10S <=> C7H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS +""", +) + +entry( + index = 2473, + label = "CHS + C8H10S <=> CH2S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad +""", +) + +entry( + index = 2474, + label = "C8H10S + C2H3S <=> C2H4S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs +""", +) + +entry( + index = 2475, + label = "CHS2 + C8H10S <=> CH2S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S +""", +) + +entry( + index = 2476, + label = "C8H10S + C3H3S-3 <=> C3H4S-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00283,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd +""", +) + +entry( + index = 2477, + label = "C3HS + C8H10S <=> C3H2S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00791,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct +""", +) + +entry( + index = 2478, + label = "H + CH2S <=> H2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.246,'cm^3/(mol*s)'), n=4.34, Ea=(36.2334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;H_rad +""", +) + +entry( + index = 2479, + label = "CH2S + C2H5 <=> C2H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00506,'cm^3/(mol*s)'), n=4.34, Ea=(81.0022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs +""", +) + +entry( + index = 2480, + label = "CH2S + C3H7 <=> C3H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00714,'cm^3/(mol*s)'), n=4.34, Ea=(70.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 2481, + label = "CH2S + C4H9-4 <=> iC4H10b + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(65.5214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/Cs3 +""", +) + +entry( + index = 2482, + label = "CH2S + C3H5 <=> C3H6 + CHS", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.16,'cm^3/(mol*s)'), n=4.34, Ea=(134.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd +""", +) + +entry( + index = 2483, + label = "CH2S + C4H7-4 <=> C4H8-4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.34, Ea=(123.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs +""", +) + +entry( + index = 2484, + label = "CH2S + C5H9-5 <=> C5H10-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01146,'cm^3/(mol*s)'), n=4.34, Ea=(118.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2 +""", +) + +entry( + index = 2485, + label = "CH2S + C5H7-2 <=> C5H8-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=4.34, Ea=(161.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd +""", +) + +entry( + index = 2486, + label = "CH2S + C6H9 <=> C6H10 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01318,'cm^3/(mol*s)'), n=4.34, Ea=(113.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs +""", +) + +entry( + index = 2487, + label = "C3H3-2 + CH2S <=> C3H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(129.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct +""", +) + +entry( + index = 2488, + label = "C4H5-5 + CH2S <=> C4H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01638,'cm^3/(mol*s)'), n=4.34, Ea=(117.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs +""", +) + +entry( + index = 2489, + label = "C5H7-3 + CH2S <=> C5H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00752,'cm^3/(mol*s)'), n=4.34, Ea=(114.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2 +""", +) + +entry( + index = 2490, + label = "C5H3 + CH2S <=> C5H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt +""", +) + +entry( + index = 2491, + label = "C6H5-2 + CH2S <=> C6H6-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs +""", +) + +entry( + index = 2492, + label = "CH2S + C7H7 <=> C7H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0742,'cm^3/(mol*s)'), n=4.34, Ea=(124.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb +""", +) + +entry( + index = 2493, + label = "CH2S + C8H9 <=> C8H10 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0382,'cm^3/(mol*s)'), n=4.34, Ea=(113.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs +""", +) + +entry( + index = 2494, + label = "C4H3 + C7H8S <=> C4H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct +""", +) + +entry( + index = 2495, + label = "CH2S + C9H11 <=> C9H12 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(114.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2 +""", +) + +entry( + index = 2496, + label = "C2H3 + CH2S <=> C2H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0318,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_pri_rad +""", +) + +entry( + index = 2497, + label = "CH2S + C3H5-2 <=> C3H6-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(10.5018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 2498, + label = "CH2S + C4H5-3 <=> C4H6-4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01468,'cm^3/(mol*s)'), n=4.34, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd +""", +) + +entry( + index = 2499, + label = "CH2S + C6H5 <=> C6H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cb_rad +""", +) + +entry( + index = 2500, + label = "C3H3 + CH2S <=> C3H4-1 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0904,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H +""", +) + +entry( + index = 2501, + label = "CH3S-2 + CH2S <=> CH3SH_r2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(105.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/S +""", +) + +entry( + index = 2502, + label = "C2H5S + CH2S <=> C2H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS +""", +) + +entry( + index = 2503, + label = "C3H7S + CH2S <=> C3H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0286,'cm^3/(mol*s)'), n=4.34, Ea=(83.3453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S +""", +) + +entry( + index = 2504, + label = "CH2S + C2H3S-2 <=> C2H4S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS +""", +) + +entry( + index = 2505, + label = "CH2S + C3H5S <=> C3H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.183,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs +""", +) + +entry( + index = 2506, + label = "CH2S + C4H7S <=> C4H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1028,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2 +""", +) + +entry( + index = 2507, + label = "C2H3S-3 + CH2S <=> C2H4S-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0758,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 2508, + label = "CH2S + C3H3S <=> C3H4S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1272,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/CS +""", +) + +entry( + index = 2509, + label = "C3H5S-2 + CH2S <=> C3H6S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1908,'cm^3/(mol*s)'), n=4.34, Ea=(139.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS +""", +) + +entry( + index = 2510, + label = "C4H7S-2 + CH2S <=> C4H8S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.03,'cm^3/(mol*s)'), n=4.34, Ea=(135.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS +""", +) + +entry( + index = 2511, + label = "C2H3S2 + CH2S <=> C2H4S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.502,'cm^3/(mol*s)'), n=4.34, Ea=(187.778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS +""", +) + +entry( + index = 2512, + label = "C3H5S2 + CH2S <=> C3H6S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.486,'cm^3/(mol*s)'), n=4.34, Ea=(186.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS +""", +) + +entry( + index = 2513, + label = "C3H3S-2 + CH2S <=> C3H4S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0968,'cm^3/(mol*s)'), n=4.34, Ea=(123.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS +""", +) + +entry( + index = 2514, + label = "C4H5S + CH2S <=> C4H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0464,'cm^3/(mol*s)'), n=4.34, Ea=(118.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS +""", +) + +entry( + index = 2515, + label = "C7H7S + CH2S <=> C7H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(127.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS +""", +) + +entry( + index = 2516, + label = "C8H9S + CH2S <=> C8H10S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS +""", +) + +entry( + index = 2517, + label = "CH2S + C2H3S <=> C2H4S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Cs +""", +) + +entry( + index = 2518, + label = "CHS2 + CH2S <=> CH2S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1306,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;CS_rad/S +""", +) + +entry( + index = 2519, + label = "CH2S + C3H3S-3 <=> C3H4S-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(76.0651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Cd +""", +) + +entry( + index = 2520, + label = "C3HS + CH2S <=> C3H2S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.1286,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Ct +""", +) + +entry( + index = 2521, + label = "H + C2H4S <=> H2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.252,'cm^3/(mol*s)'), n=4.34, Ea=(32.7189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;H_rad +""", +) + +entry( + index = 2522, + label = "CH3_r3 + C2H4S <=> CH4b + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00598,'cm^3/(mol*s)'), n=4.34, Ea=(94.1818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl +""", +) + +entry( + index = 2523, + label = "C2H4S + C3H7 <=> C3H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 2524, + label = "C2H4S + C4H9-4 <=> iC4H10b + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000967,'cm^3/(mol*s)'), n=4.34, Ea=(62.0069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 2525, + label = "C3H5 + C2H4S <=> C3H6 + C2H3S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(131.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 2526, + label = "C4H7-4 + C2H4S <=> C4H8-4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(119.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 2527, + label = "C5H9-5 + C2H4S <=> C5H10-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 2528, + label = "C5H7-2 + C2H4S <=> C5H8-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0329,'cm^3/(mol*s)'), n=4.34, Ea=(157.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 2529, + label = "C6H9 + C2H4S <=> C6H10 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 2530, + label = "C3H3-2 + C2H4S <=> C3H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(126.44,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 2531, + label = "C4H5-5 + C2H4S <=> C4H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(113.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 2532, + label = "C5H7-3 + C2H4S <=> C5H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000833,'cm^3/(mol*s)'), n=4.34, Ea=(111.462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 2533, + label = "C5H3 + C2H4S <=> C5H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 2534, + label = "C6H5-2 + C2H4S <=> C6H6-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000401,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 2535, + label = "C7H7 + C2H4S <=> C7H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(120.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 2536, + label = "C2H4S + C8H9 <=> C8H10 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00517,'cm^3/(mol*s)'), n=4.34, Ea=(109.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 2537, + label = "C2H4S + C9H11 <=> C9H12 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 2538, + label = "C4H3 + C8H10S <=> C4H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct +""", +) + +entry( + index = 2539, + label = "C2H3 + C2H4S <=> C2H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00645,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 2540, + label = "C3H5-2 + C2H4S <=> C3H6-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00363,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 2541, + label = "C4H5-3 + C2H4S <=> C4H6-4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(53.0531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 2542, + label = "C6H5 + C2H4S <=> C6H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad +""", +) + +entry( + index = 2543, + label = "C3H3 + C2H4S <=> C3H4-1 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.015,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 2544, + label = "CH3S-2 + C2H4S <=> CH3SH_r2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0023,'cm^3/(mol*s)'), n=4.34, Ea=(101.797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 2545, + label = "C3H7S + C2H4S <=> C3H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(79.8307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 2546, + label = "C2H3S-2 + C2H4S <=> C2H4S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(77.6969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 2547, + label = "C3H5S + C2H4S <=> C3H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0207,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 2548, + label = "C4H7S + C2H4S <=> C4H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00951,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 2549, + label = "C2H3S-3 + C2H4S <=> C2H4S-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 2550, + label = "C3H3S + C2H4S <=> C3H4S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 2551, + label = "C3H5S-2 + C2H4S <=> C3H6S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(136.273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 2552, + label = "C4H7S-2 + C2H4S <=> C4H8S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00391,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 2553, + label = "C2H3S2 + C2H4S <=> C2H4S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.2,'cm^3/(mol*s)'), n=4.34, Ea=(184.263,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 2554, + label = "C3H5S2 + C2H4S <=> C3H6S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(183.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 2555, + label = "C3H3S-2 + C2H4S <=> C3H4S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(119.788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 2556, + label = "C4H5S + C2H4S <=> C4H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00608,'cm^3/(mol*s)'), n=4.34, Ea=(115.186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 2557, + label = "C7H7S + C2H4S <=> C7H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00733,'cm^3/(mol*s)'), n=4.34, Ea=(123.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 2558, + label = "C8H9S + C2H4S <=> C8H10S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00263,'cm^3/(mol*s)'), n=4.34, Ea=(112.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 2559, + label = "CHS + C2H4S <=> CH2S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 2560, + label = "CHS2 + C2H4S <=> CH2S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0255,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 2561, + label = "C3H3S-3 + C2H4S <=> C3H4S-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(72.5506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 2562, + label = "C3HS + C2H4S <=> C3H2S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 2563, + label = "H + CH2S2 <=> H2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.246,'cm^3/(mol*s)'), n=4.34, Ea=(46.9026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;H_rad +""", +) + +entry( + index = 2564, + label = "CH2S2 + CH3_r3 <=> CH4b + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00582,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl +""", +) + +entry( + index = 2565, + label = "CH2S2 + C2H5 <=> C2H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000963,'cm^3/(mol*s)'), n=4.34, Ea=(91.6714,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2566, + label = "CH2S2 + C3H7 <=> C3H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00131,'cm^3/(mol*s)'), n=4.34, Ea=(80.7094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2567, + label = "CH2S2 + C4H9-4 <=> iC4H10b + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00155,'cm^3/(mol*s)'), n=4.34, Ea=(76.1906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2568, + label = "CH2S2 + C3H5 <=> C3H6 + CHS2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(145.645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2569, + label = "CH2S2 + C4H7-4 <=> C4H8-4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00908,'cm^3/(mol*s)'), n=4.34, Ea=(133.762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2570, + label = "CH2S2 + C5H9-5 <=> C5H10-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(129.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2571, + label = "CH2S2 + C5H7-2 <=> C5H8-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2572, + label = "CH2S2 + C6H9 <=> C6H10 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2573, + label = "C3H3-2 + CH2S2 <=> C3H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(140.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2574, + label = "C4H5-5 + CH2S2 <=> C4H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(127.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2575, + label = "C5H7-3 + CH2S2 <=> C5H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2576, + label = "C5H3 + CH2S2 <=> C5H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00902,'cm^3/(mol*s)'), n=4.34, Ea=(63.5131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2577, + label = "C6H5-2 + CH2S2 <=> C6H6-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(61.0446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2578, + label = "CH2S2 + C7H7 <=> C7H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0116,'cm^3/(mol*s)'), n=4.34, Ea=(134.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2579, + label = "CH2S2 + C8H9 <=> C8H10 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00573,'cm^3/(mol*s)'), n=4.34, Ea=(123.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2580, + label = "CH2S2 + C9H11 <=> C9H12 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(125.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2581, + label = "CH2S2 + C2H3 <=> C2H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00627,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2582, + label = "C4H3 + CH2S <=> C4H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00344,'cm^3/(mol*s)'), n=4.34, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct +""", +) + +entry( + index = 2583, + label = "CH2S2 + C3H5-2 <=> C3H6-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2584, + label = "CH2S2 + C4H5-3 <=> C4H6-4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(67.2369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2585, + label = "CH2S2 + C6H5 <=> C6H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00798,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2586, + label = "C3H3 + CH2S2 <=> C3H4-1 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(114.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2587, + label = "CH3S-2 + CH2S2 <=> CH3SH_r2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(115.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2588, + label = "CH2S2 + C2H5S <=> C2H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(104.098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2589, + label = "CH2S2 + C3H7S <=> C3H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(94.0145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2590, + label = "CH2S2 + C2H3S-2 <=> C2H4S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00454,'cm^3/(mol*s)'), n=4.34, Ea=(91.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2591, + label = "CH2S2 + C3H5S <=> C3H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00829,'cm^3/(mol*s)'), n=4.34, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2592, + label = "CH2S2 + C4H7S <=> C4H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00449,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2593, + label = "C2H3S-3 + CH2S2 <=> C2H4S-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00357,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 2594, + label = "CH2S2 + C3H3S <=> C3H4S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0251,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2595, + label = "CH2S2 + C3H5S-2 <=> C3H6S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(150.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2596, + label = "C4H7S-2 + CH2S2 <=> C4H8S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(145.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2597, + label = "C2H3S2 + CH2S2 <=> C2H4S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(198.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2598, + label = "C3H5S2 + CH2S2 <=> C3H6S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=4.34, Ea=(197.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2599, + label = "C3H3S-2 + CH2S2 <=> C3H4S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00397,'cm^3/(mol*s)'), n=4.34, Ea=(133.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2600, + label = "C4H5S + CH2S2 <=> C4H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(129.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2601, + label = "CH2S2 + C7H7S <=> C7H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(137.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2602, + label = "CH2S2 + C8H9S <=> C8H10S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000795,'cm^3/(mol*s)'), n=4.34, Ea=(127.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2603, + label = "CHS + CH2S2 <=> CH2S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2604, + label = "CH2S2 + C2H3S <=> C2H4S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2605, + label = "CH2S2 + C3H3S-3 <=> C3H4S-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(86.7343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd +""", +) + +entry( + index = 2606, + label = "C3HS + CH2S2 <=> C3H2S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct +""", +) + +entry( + index = 2607, + label = "H + C3H4S-3 <=> H2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.216,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;H_rad +""", +) + +entry( + index = 2608, + label = "CH3_r3 + C3H4S-3 <=> CH4b + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00512,'cm^3/(mol*s)'), n=4.34, Ea=(21.6313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_methyl +""", +) + +entry( + index = 2609, + label = "C3H4S-3 + C2H5 <=> C2H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000879,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 2610, + label = "C3H4S-3 + C3H7 <=> C3H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 2611, + label = "C3H4S-3 + C4H9-4 <=> iC4H10b + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00152,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 2612, + label = "C3H4S-3 + C3H5 <=> C3H6 + C3H3S-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 2613, + label = "C4H7-4 + C3H4S-3 <=> C4H8-4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 2614, + label = "C5H9-5 + C3H4S-3 <=> C5H10-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 2615, + label = "C5H7-2 + C3H4S-3 <=> C5H8-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 2616, + label = "C6H9 + C3H4S-3 <=> C6H10 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 2617, + label = "C3H3-2 + C3H4S-3 <=> C3H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00707,'cm^3/(mol*s)'), n=4.34, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 2618, + label = "C4H5-5 + C3H4S-3 <=> C4H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00284,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 2619, + label = "C5H7-3 + C3H4S-3 <=> C5H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 2620, + label = "C5H3 + C3H4S-3 <=> C5H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0127,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 2621, + label = "C6H5-2 + C3H4S-3 <=> C6H6-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000624,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 2622, + label = "C3H4S-3 + C7H7 <=> C7H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0129,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 2623, + label = "C3H4S-3 + C8H9 <=> C8H10 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00661,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 2624, + label = "C3H4S-3 + C9H11 <=> C9H12 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000395,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 2625, + label = "C2H3 + C3H4S-3 <=> C2H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 2626, + label = "C3H5-2 + C3H4S-3 <=> C3H6-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0038,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 2627, + label = "C4H3 + C2H4S <=> C4H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000699,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 2628, + label = "C4H5-3 + C3H4S-3 <=> C4H6-4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00255,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 2629, + label = "C3H4S-3 + C6H5 <=> C6H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00702,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cb_rad +""", +) + +entry( + index = 2630, + label = "C3H3 + C3H4S-3 <=> C3H4-1 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 2631, + label = "CH3S-2 + C3H4S-3 <=> CH3SH_r2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00205,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 2632, + label = "C2H5S + C3H4S-3 <=> C2H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.007,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 2633, + label = "C3H7S + C3H4S-3 <=> C3H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00495,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 2634, + label = "C2H3S-2 + C3H4S-3 <=> C2H4S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0167,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 2635, + label = "C3H4S-3 + C3H5S <=> C3H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 2636, + label = "C4H7S + C3H4S-3 <=> C4H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 2637, + label = "C2H3S-3 + C3H4S-3 <=> C2H4S-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0132,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 2638, + label = "C3H3S + C3H4S-3 <=> C3H4S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0221,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 2639, + label = "C3H5S-2 + C3H4S-3 <=> C3H6S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0331,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 2640, + label = "C4H7S-2 + C3H4S-3 <=> C4H8S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 2641, + label = "C2H3S2 + C3H4S-3 <=> C2H4S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(122.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 2642, + label = "C3H5S2 + C3H4S-3 <=> C3H6S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0843,'cm^3/(mol*s)'), n=4.34, Ea=(128.03,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 2643, + label = "C3H3S-2 + C3H4S-3 <=> C3H4S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0168,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 2644, + label = "C4H5S + C3H4S-3 <=> C4H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 2645, + label = "C7H7S + C3H4S-3 <=> C7H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00793,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 2646, + label = "C8H9S + C3H4S-3 <=> C8H10S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00349,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 2647, + label = "CHS + C3H4S-3 <=> CH2S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.019,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad +""", +) + +entry( + index = 2648, + label = "C3H4S-3 + C2H3S <=> C2H4S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0148,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 2649, + label = "CHS2 + C3H4S-3 <=> CH2S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0227,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S +""", +) + +entry( + index = 2650, + label = "C3HS + C3H4S-3 <=> C3H2S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0223,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct +""", +) + +entry( + index = 2651, + label = "H + C3H2S <=> H2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(85.7302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;H_rad +""", +) + +entry( + index = 2652, + label = "C3H2S + CH3_r3 <=> CH4b + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(147.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_methyl +""", +) + +entry( + index = 2653, + label = "C3H2S + C2H5 <=> C2H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(130.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 2654, + label = "C3H2S + C3H7 <=> C3H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00149,'cm^3/(mol*s)'), n=4.34, Ea=(119.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 2655, + label = "C3H2S + C4H9-4 <=> iC4H10b + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00183,'cm^3/(mol*s)'), n=4.34, Ea=(115.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 2656, + label = "C3H2S + C3H5 <=> C3H6 + C3HS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.34, Ea=(184.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 2657, + label = "C3H2S + C4H7-4 <=> C4H8-4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(172.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 2658, + label = "C3H2S + C5H9-5 <=> C5H10-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(168.071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 2659, + label = "C3H2S + C5H7-2 <=> C5H8-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0502,'cm^3/(mol*s)'), n=4.34, Ea=(210.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 2660, + label = "C3H2S + C6H9 <=> C6H10 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00275,'cm^3/(mol*s)'), n=4.34, Ea=(111.671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 2661, + label = "C3H3-2 + C3H2S <=> C3H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0085,'cm^3/(mol*s)'), n=4.34, Ea=(179.452,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 2662, + label = "C3H2S + C4H5-5 <=> C4H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00341,'cm^3/(mol*s)'), n=4.34, Ea=(166.607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 2663, + label = "C5H7-3 + C3H2S <=> C5H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(164.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 2664, + label = "C5H3 + C3H2S <=> C5H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(102.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 2665, + label = "C6H5-2 + C3H2S <=> C6H6-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(99.8721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 2666, + label = "C3H2S + C7H7 <=> C7H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(173.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 2667, + label = "C3H2S + C8H9 <=> C8H10 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00794,'cm^3/(mol*s)'), n=4.34, Ea=(162.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 2668, + label = "C3H2S + C9H11 <=> C9H12 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000475,'cm^3/(mol*s)'), n=4.34, Ea=(164.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 2669, + label = "C3H2S + C2H3 <=> C2H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 2670, + label = "C3H2S + C3H5-2 <=> C3H6-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 2671, + label = "C3H2S + C4H5-3 <=> C4H6-4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 2672, + label = "C4H3 + CH2S2 <=> C4H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00068,'cm^3/(mol*s)'), n=4.34, Ea=(28.7441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2673, + label = "C3H2S + C6H5 <=> C6H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cb_rad +""", +) + +entry( + index = 2674, + label = "C3H2S + C3H3 <=> C3H4-1 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(153.427,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 2675, + label = "C3H2S + CH3S-2 <=> CH3SH_r2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(154.808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 2676, + label = "C3H2S + C2H5S <=> C2H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00841,'cm^3/(mol*s)'), n=4.34, Ea=(142.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 2677, + label = "C3H2S + C3H7S <=> C3H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00595,'cm^3/(mol*s)'), n=4.34, Ea=(132.842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 2678, + label = "C3H2S + C2H3S-2 <=> C2H4S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0201,'cm^3/(mol*s)'), n=4.34, Ea=(130.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 2679, + label = "C3H2S + C3H5S <=> C3H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=4.34, Ea=(119.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 2680, + label = "C3H2S + C4H7S <=> C4H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(110.332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 2681, + label = "C2H3S-3 + C3H2S <=> C2H4S-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(76.6927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 2682, + label = "C3H2S + C3H3S <=> C3H4S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0265,'cm^3/(mol*s)'), n=4.34, Ea=(58.827,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 2683, + label = "C3H2S + C3H5S-2 <=> C3H6S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(189.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS +""", +) + +entry( + index = 2684, + label = "C3H2S + C4H7S-2 <=> C4H8S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00623,'cm^3/(mol*s)'), n=4.34, Ea=(184.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS +""", +) + +entry( + index = 2685, + label = "C3H2S + C2H3S2 <=> C2H4S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=4.34, Ea=(237.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS +""", +) + +entry( + index = 2686, + label = "C3H2S + C3H5S2 <=> C3H6S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.101,'cm^3/(mol*s)'), n=4.34, Ea=(236.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS +""", +) + +entry( + index = 2687, + label = "C3H3S-2 + C3H2S <=> C3H4S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS +""", +) + +entry( + index = 2688, + label = "C4H5S + C3H2S <=> C4H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(168.197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS +""", +) + +entry( + index = 2689, + label = "C3H2S + C7H7S <=> C7H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00953,'cm^3/(mol*s)'), n=4.34, Ea=(176.774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS +""", +) + +entry( + index = 2690, + label = "C3H2S + C8H9S <=> C8H10S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00419,'cm^3/(mol*s)'), n=4.34, Ea=(165.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS +""", +) + +entry( + index = 2691, + label = "CHS + C3H2S <=> CH2S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(49.4967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad +""", +) + +entry( + index = 2692, + label = "C3H2S + C2H3S <=> C2H4S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(53.0113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs +""", +) + +entry( + index = 2693, + label = "C3H2S + CHS2 <=> CH2S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S +""", +) + +entry( + index = 2694, + label = "C3H2S + C3H3S-3 <=> C3H4S-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(125.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd +""", +) + +entry( + index = 2695, + label = "C4H3 + C3H4S-3 <=> C4H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000598,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 2696, + label = "H + H2S_r <=> H2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(26000,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;H_rad +""", +) + +entry( + index = 2697, + label = "H2S_r + CH3_r3 <=> CH4b + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_methyl +""", +) + +entry( + index = 2698, + label = "H2S_r + C2H5 <=> C2H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(33.4,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs +""", +) + +entry( + index = 2699, + label = "C4H3 + C3H2S <=> C4H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(67.5716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 2700, + label = "H2S_r + C3H7 <=> C3H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(67.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 2701, + label = "H2S_r + C4H9-4 <=> iC4H10b + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/Cs3 +""", +) + +entry( + index = 2702, + label = "H2S_r + C2H3 <=> C2H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(620,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_pri_rad +""", +) + +entry( + index = 2703, + label = "H2S_r + C3H5-2 <=> C3H6-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 2704, + label = "H2S_r + C4H5-3 <=> C4H6-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_rad/Cd +""", +) + +entry( + index = 2705, + label = "H2S_r + C4H3 <=> C4H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(38.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_rad/Ct +""", +) + +entry( + index = 2706, + label = "H2S_r + C3H5 <=> C3H6 + SH", + degeneracy = 4.0, + kinetics = Arrhenius(A=(484,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd +""", +) + +entry( + index = 2707, + label = "H2S_r + C4H7-4 <=> C4H8-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs +""", +) + +entry( + index = 2708, + label = "H2S_r + C5H9-5 <=> C5H10-3 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(40.2,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCs2 +""", +) + +entry( + index = 2709, + label = "H2S_r + C5H7-2 <=> C5H8-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(318,'cm^3/(mol*s)'), n=3.06, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd +""", +) + +entry( + index = 2710, + label = "H2S_r + C6H9 <=> C6H10 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(17.04,'cm^3/(mol*s)'), n=3.06, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs +""", +) + +entry( + index = 2711, + label = "H2S_r + C3H3-2 <=> C3H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(226,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct +""", +) + +entry( + index = 2712, + label = "H2S_r + C4H5-5 <=> C4H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(79.4,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs +""", +) + +entry( + index = 2713, + label = "H2S_r + C5H7-3 <=> C5H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(25.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCs2 +""", +) + +entry( + index = 2714, + label = "H2S_r + C5H3 <=> C5H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(79.8,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt +""", +) + +entry( + index = 2715, + label = "H2S_r + C6H5-2 <=> C6H6-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.28,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs +""", +) + +entry( + index = 2716, + label = "H2S_r + C6H5 <=> C6H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(866,'cm^3/(mol*s)'), n=3.06, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cb_rad +""", +) + +entry( + index = 2717, + label = "H2S_r + C7H7 <=> C7H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(167.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb +""", +) + +entry( + index = 2718, + label = "H2S_r + C8H9 <=> C8H10 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs +""", +) + +entry( + index = 2719, + label = "H2S_r + C9H11 <=> C9H12 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(10.78,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CbCs2 +""", +) + +entry( + index = 2720, + label = "H2S_r + CH3S-2 <=> CH3SH_r2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(59,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/S +""", +) + +entry( + index = 2721, + label = "H2S_r + C2H5S <=> C2H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(127,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CsS +""", +) + +entry( + index = 2722, + label = "H2S_r + C3H7S <=> C3H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(39.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/Cs2S +""", +) + +entry( + index = 2723, + label = "H2S_r + C2H3S-2 <=> C2H4S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(118.8,'cm^3/(mol*s)'), n=3.06, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/CS +""", +) + +entry( + index = 2724, + label = "H2S_r + C3H5S <=> C3H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(95.2,'cm^3/(mol*s)'), n=3.06, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs +""", +) + +entry( + index = 2725, + label = "H2S_r + C4H7S <=> C4H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(62.6,'cm^3/(mol*s)'), n=3.06, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CSCs2 +""", +) + +entry( + index = 2726, + label = "H2S_r + C2H3S-3 <=> C2H4S-3 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(362,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 2727, + label = "H2S_r + C3H3S <=> C3H4S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(230,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;Cd_rad/CS +""", +) + +entry( + index = 2728, + label = "H2S_r + C3H5S-2 <=> C3H6S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(121.6,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdS +""", +) + +entry( + index = 2729, + label = "H2S_r + C4H7S-2 <=> C4H8S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCsS +""", +) + +entry( + index = 2730, + label = "H2S_r + C2H3S2 <=> C2H4S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(260,'cm^3/(mol*s)'), n=3.06, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CSS +""", +) + +entry( + index = 2731, + label = "H2S_r + C3H5S2 <=> C3H6S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(102.6,'cm^3/(mol*s)'), n=3.06, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CSCsS +""", +) + +entry( + index = 2732, + label = "H2S_r + C3H3S-2 <=> C3H4S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(182.8,'cm^3/(mol*s)'), n=3.06, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtS +""", +) + +entry( + index = 2733, + label = "H2S_r + C4H5S <=> C4H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(59.8,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCsS +""", +) + +entry( + index = 2734, + label = "H2S_r + C7H7S <=> C7H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(82.2,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CbS +""", +) + +entry( + index = 2735, + label = "H2S_r + C8H9S <=> C8H10S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(21.8,'cm^3/(mol*s)'), n=3.06, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;C_rad/CbCsS +""", +) + +entry( + index = 2736, + label = "CHS + H2S_r <=> CH2S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1288,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;CS_pri_rad +""", +) + +entry( + index = 2737, + label = "H2S_r + C2H3S <=> C2H4S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(796,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;CS_rad/Cs +""", +) + +entry( + index = 2738, + label = "H2S_r + CHS2 <=> CH2S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(480,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;CS_rad/S +""", +) + +entry( + index = 2739, + label = "H + CH3SH_r1 <=> H2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17500,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;H_rad +""", +) + +entry( + index = 2740, + label = "CH3SH_r1 + CH3_r3 <=> CH4b + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(316,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_methyl +""", +) + +entry( + index = 2741, + label = "CH3SH_r1 + C2H5 <=> C2H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20.8,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 2742, + label = "CH3SH_r1 + C3H7 <=> C3H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(39.1,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 2743, + label = "CH3SH_r1 + C4H9-4 <=> iC4H10b + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(138,'cm^3/(mol*s)'), n=3.06, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 2744, + label = "C2H3 + CH3SH_r1 <=> C2H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(417,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 2745, + label = "CH3SH_r1 + C3H5-2 <=> C3H6-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(161,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 2746, + label = "CH3SH_r1 + C4H5-3 <=> C4H6-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(148,'cm^3/(mol*s)'), n=3.06, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 2747, + label = "C4H3 + CH3SH_r1 <=> C4H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 2748, + label = "CH3SH_r1 + C3H5 <=> C3H6 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(434,'cm^3/(mol*s)'), n=3.06, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 2749, + label = "CH3SH_r1 + C4H7-4 <=> C4H8-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(193,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 2750, + label = "CH3SH_r1 + C5H9-5 <=> C5H10-3 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 2751, + label = "CH3SH_r1 + C5H7-2 <=> C5H8-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(381,'cm^3/(mol*s)'), n=3.06, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 2752, + label = "CH3SH_r1 + C6H9 <=> C6H10 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.9,'cm^3/(mol*s)'), n=3.06, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 2753, + label = "C3H3-2 + CH3SH_r1 <=> C3H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 2754, + label = "C4H5-5 + CH3SH_r1 <=> C4H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(61.4,'cm^3/(mol*s)'), n=3.06, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 2755, + label = "C5H7-3 + CH3SH_r1 <=> C5H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.4,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 2756, + label = "C5H3 + CH3SH_r1 <=> C5H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 2757, + label = "C6H5-2 + CH3SH_r1 <=> C6H6-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.02,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 2758, + label = "CH3SH_r1 + C6H5 <=> C6H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(583,'cm^3/(mol*s)'), n=3.06, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad +""", +) + +entry( + index = 2759, + label = "CH3SH_r1 + C7H7 <=> C7H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.06, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 2760, + label = "CH3SH_r1 + C8H9 <=> C8H10 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(21.5,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 2761, + label = "CH3SH_r1 + C9H11 <=> C9H12 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.33,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 2762, + label = "CH3S-2 + CH3SH_r1 <=> CH3SH_r2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(42.9,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 2763, + label = "C2H5S + CH3SH_r1 <=> C2H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(85.5,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 2764, + label = "C3H7S + CH3SH_r1 <=> C3H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 2765, + label = "CH3SH_r1 + C2H3S-2 <=> C2H4S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 2766, + label = "CH3SH_r1 + C3H5S <=> C3H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(172,'cm^3/(mol*s)'), n=3.06, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 2767, + label = "CH3SH_r1 + C4H7S <=> C4H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 2768, + label = "C2H3S-3 + CH3SH_r1 <=> C2H4S-3 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 2769, + label = "CH3SH_r1 + C3H3S <=> C3H4S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(155,'cm^3/(mol*s)'), n=3.06, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 2770, + label = "C3H5S-2 + CH3SH_r1 <=> C3H6S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 2771, + label = "C4H7S-2 + CH3SH_r1 <=> C4H8S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 2772, + label = "C2H3S2 + CH3SH_r1 <=> C2H4S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(549,'cm^3/(mol*s)'), n=3.06, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 2773, + label = "C3H5S2 + CH3SH_r1 <=> C3H6S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(200,'cm^3/(mol*s)'), n=3.06, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 2774, + label = "C3H3S-2 + CH3SH_r1 <=> C3H4S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(164,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 2775, + label = "C4H5S + CH3SH_r1 <=> C4H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(49.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 2776, + label = "C7H7S + CH3SH_r1 <=> C7H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79.6,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 2777, + label = "C8H9S + CH3SH_r1 <=> C8H10S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19.6,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 2778, + label = "CH3SH_r1 + C2H3S <=> C2H4S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 2779, + label = "CHS2 + CH3SH_r1 <=> CH2S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 2780, + label = "H + C2H4S-4 <=> H2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24000,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;H_rad +""", +) + +entry( + index = 2781, + label = "C2H4S-4 + CH3_r3 <=> CH4b + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(433,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_methyl +""", +) + +entry( + index = 2782, + label = "C2H4S-4 + C2H5 <=> C2H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(28.9,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 2783, + label = "C2H4S-4 + C3H7 <=> C3H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(54.9,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 2784, + label = "C2H4S-4 + C4H9-4 <=> iC4H10b + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(197,'cm^3/(mol*s)'), n=3.06, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 2785, + label = "C2H4S-4 + C2H3 <=> C2H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(571,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 2786, + label = "C2H4S-4 + C3H5-2 <=> C3H6-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(224,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 2787, + label = "C2H4S-4 + C4H5-3 <=> C4H6-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(203,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 2788, + label = "C4H3 + C2H4S-4 <=> C4H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(35.7,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 2789, + label = "C2H4S-4 + C3H5 <=> C3H6 + C2H3S-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(340,'cm^3/(mol*s)'), n=3.06, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 2790, + label = "C2H4S-4 + C4H7-4 <=> C4H8-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(152,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 2791, + label = "C2H4S-4 + C5H9-5 <=> C5H10-3 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 2792, + label = "C2H4S-4 + C5H7-2 <=> C5H8-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 2793, + label = "C2H4S-4 + C6H9 <=> C6H10 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.52,'cm^3/(mol*s)'), n=3.06, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 2794, + label = "C3H3-2 + C2H4S-4 <=> C3H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(227,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 2795, + label = "C4H5-5 + C2H4S-4 <=> C4H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(74.6,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 2796, + label = "C5H7-3 + C2H4S-4 <=> C5H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(22.6,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 2797, + label = "C5H3 + C2H4S-4 <=> C5H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(86.7,'cm^3/(mol*s)'), n=3.06, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 2798, + label = "C6H5-2 + C2H4S-4 <=> C6H6-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.41,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 2799, + label = "C2H4S-4 + C6H5 <=> C6H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(799,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cb_rad +""", +) + +entry( + index = 2800, + label = "C2H4S-4 + C7H7 <=> C7H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 2801, + label = "C2H4S-4 + C8H9 <=> C8H10 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17,'cm^3/(mol*s)'), n=3.06, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 2802, + label = "C2H4S-4 + C9H11 <=> C9H12 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.66,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 2803, + label = "CH3S-2 + C2H4S-4 <=> CH3SH_r2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(64.9,'cm^3/(mol*s)'), n=3.06, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 2804, + label = "C2H5S + C2H4S-4 <=> C2H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 2805, + label = "C3H7S + C2H4S-4 <=> C3H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.06, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 2806, + label = "C2H4S-4 + C2H3S-2 <=> C2H4S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(109,'cm^3/(mol*s)'), n=3.06, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 2807, + label = "C2H4S-4 + C3H5S <=> C3H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(82,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 2808, + label = "C2H4S-4 + C4H7S <=> C4H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(50.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 2809, + label = "C2H3S-3 + C2H4S-4 <=> C2H4S-3 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(398,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 2810, + label = "C2H4S-4 + C3H3S <=> C3H4S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(212,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 2811, + label = "C3H5S-2 + C2H4S-4 <=> C3H6S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(102,'cm^3/(mol*s)'), n=3.06, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 2812, + label = "C4H7S-2 + C2H4S-4 <=> C4H8S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(22.5,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 2813, + label = "C2H3S2 + C2H4S-4 <=> C2H4S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(285,'cm^3/(mol*s)'), n=3.06, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 2814, + label = "C3H5S2 + C2H4S-4 <=> C3H6S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 2815, + label = "C3H3S-2 + C2H4S-4 <=> C3H4S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(218,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 2816, + label = "C4H5S + C2H4S-4 <=> C4H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(66.8,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 2817, + label = "C7H7S + C2H4S-4 <=> C7H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(68.6,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 2818, + label = "C8H9S + C2H4S-4 <=> C8H10S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(17.1,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 2819, + label = "CHS + C2H4S-4 <=> CH2S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1190,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad +""", +) + +entry( + index = 2820, + label = "C2H4S-4 + C2H3S <=> C2H4S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(689,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 2821, + label = "CHS2 + C2H4S-4 <=> CH2S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(527,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;CS_rad/S +""", +) + +entry( + index = 2822, + label = "H + CH2S2-2 <=> H2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;H_rad +""", +) + +entry( + index = 2823, + label = "CH2S2-2 + CH3_r3 <=> CH4b + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(195,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_methyl +""", +) + +entry( + index = 2824, + label = "CH2S2-2 + C2H5 <=> C2H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.64,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs +""", +) + +entry( + index = 2825, + label = "CH2S2-2 + C3H7 <=> C3H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(10.9,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2826, + label = "CH2S2-2 + C4H9-4 <=> iC4H10b + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(25.9,'cm^3/(mol*s)'), n=3.06, Ea=(-25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3 +""", +) + +entry( + index = 2827, + label = "C2H3 + CH2S2-2 <=> C2H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad +""", +) + +entry( + index = 2828, + label = "CH2S2-2 + C3H5-2 <=> C3H6-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.06, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2829, + label = "CH2S2-2 + C4H5-3 <=> C4H6-4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(91.6,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd +""", +) + +entry( + index = 2830, + label = "C4H3 + CH2S2-2 <=> C4H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(16.1,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct +""", +) + +entry( + index = 2831, + label = "CH2S2-2 + C3H5 <=> C3H6 + CHS2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(18.72,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd +""", +) + +entry( + index = 2832, + label = "CH2S2-2 + C4H7-4 <=> C4H8-4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.57,'cm^3/(mol*s)'), n=3.06, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs +""", +) + +entry( + index = 2833, + label = "CH2S2-2 + C5H9-5 <=> C5H10-3 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2 +""", +) + +entry( + index = 2834, + label = "CH2S2-2 + C5H7-2 <=> C5H8-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.14,'cm^3/(mol*s)'), n=3.06, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd +""", +) + +entry( + index = 2835, + label = "CH2S2-2 + C6H9 <=> C6H10 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=3.06, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs +""", +) + +entry( + index = 2836, + label = "C3H3-2 + CH2S2-2 <=> C3H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(10.8,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct +""", +) + +entry( + index = 2837, + label = "C4H5-5 + CH2S2-2 <=> C4H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.36,'cm^3/(mol*s)'), n=3.06, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs +""", +) + +entry( + index = 2838, + label = "C5H7-3 + CH2S2-2 <=> C5H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.475,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2 +""", +) + +entry( + index = 2839, + label = "C5H3 + CH2S2-2 <=> C5H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.436,'cm^3/(mol*s)'), n=3.06, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt +""", +) + +entry( + index = 2840, + label = "C6H5-2 + CH2S2-2 <=> C6H6-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs +""", +) + +entry( + index = 2841, + label = "CH2S2-2 + C6H5 <=> C6H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(360,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cb_rad +""", +) + +entry( + index = 2842, + label = "CH2S2-2 + C7H7 <=> C7H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.48,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb +""", +) + +entry( + index = 2843, + label = "CH2S2-2 + C8H9 <=> C8H10 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.621,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs +""", +) + +entry( + index = 2844, + label = "CH2S2-2 + C9H11 <=> C9H12 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2 +""", +) + +entry( + index = 2845, + label = "CH3S-2 + CH2S2-2 <=> CH3SH_r2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S +""", +) + +entry( + index = 2846, + label = "C2H5S + CH2S2-2 <=> C2H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.91,'cm^3/(mol*s)'), n=3.06, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS +""", +) + +entry( + index = 2847, + label = "C3H7S + CH2S2-2 <=> C3H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.15,'cm^3/(mol*s)'), n=3.06, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S +""", +) + +entry( + index = 2848, + label = "CH2S2-2 + C2H3S-2 <=> C2H4S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.38,'cm^3/(mol*s)'), n=3.06, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS +""", +) + +entry( + index = 2849, + label = "CH2S2-2 + C3H5S <=> C3H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.69,'cm^3/(mol*s)'), n=3.06, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs +""", +) + +entry( + index = 2850, + label = "CH2S2-2 + C4H7S <=> C4H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.06, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2 +""", +) + +entry( + index = 2851, + label = "C2H3S-3 + CH2S2-2 <=> C2H4S-3 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(27.1,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2852, + label = "CH2S2-2 + C3H3S <=> C3H4S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(95.5,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS +""", +) + +entry( + index = 2853, + label = "C3H5S-2 + CH2S2-2 <=> C3H6S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.845,'cm^3/(mol*s)'), n=3.06, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS +""", +) + +entry( + index = 2854, + label = "C4H7S-2 + CH2S2-2 <=> C4H8S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.124,'cm^3/(mol*s)'), n=3.06, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS +""", +) + +entry( + index = 2855, + label = "C2H3S2 + CH2S2-2 <=> C2H4S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.12,'cm^3/(mol*s)'), n=3.06, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS +""", +) + +entry( + index = 2856, + label = "C3H5S2 + CH2S2-2 <=> C3H6S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.52,'cm^3/(mol*s)'), n=3.06, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS +""", +) + +entry( + index = 2857, + label = "C3H3S-2 + CH2S2-2 <=> C3H4S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.57,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS +""", +) + +entry( + index = 2858, + label = "C4H5S + CH2S2-2 <=> C4H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.319,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS +""", +) + +entry( + index = 2859, + label = "C7H7S + CH2S2-2 <=> C7H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.571,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS +""", +) + +entry( + index = 2860, + label = "C8H9S + CH2S2-2 <=> C8H10S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0945,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS +""", +) + +entry( + index = 2861, + label = "CHS + CH2S2-2 <=> CH2S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(535,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;CS_pri_rad +""", +) + +entry( + index = 2862, + label = "CH2S2-2 + C2H3S <=> C2H4S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(206,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs +""", +) + +entry( + index = 2863, + label = "CHS2 + CH2S2-2 <=> CH2S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(35.8,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/CS;CS_rad/S +""", +) + +entry( + index = 2864, + label = "H + C2H2S <=> H2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;H_rad +""", +) + +entry( + index = 2865, + label = "C2H2S + CH3_r3 <=> CH4b + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(438,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_methyl +""", +) + +entry( + index = 2866, + label = "C2H2S + C2H5 <=> C2H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 2867, + label = "C2H2S + C3H7 <=> C3H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.06, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 2868, + label = "C2H2S + C4H9-4 <=> iC4H10b + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(74,'cm^3/(mol*s)'), n=3.06, Ea=(-30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 2869, + label = "C2H2S + C2H3 <=> C2H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(577,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 2870, + label = "C2H2S + C3H5-2 <=> C3H6-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(-24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 2871, + label = "C2H2S + C4H5-3 <=> C4H6-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(205,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 2872, + label = "C2H2S + C4H3 <=> C4H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(36.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 2873, + label = "C2H2S + C3H5 <=> C3H6 + C2HS", + degeneracy = 2.0, + kinetics = Arrhenius(A=(306,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 2874, + label = "C2H2S + C4H7-4 <=> C4H8-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(98.3,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 2875, + label = "C2H2S + C5H9-5 <=> C5H10-3 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 2876, + label = "C2H2S + C5H7-2 <=> C5H8-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(135,'cm^3/(mol*s)'), n=3.06, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 2877, + label = "C2H2S + C6H9 <=> C6H10 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.89,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 2878, + label = "C3H3-2 + C2H2S <=> C3H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 2879, + label = "C2H2S + C4H5-5 <=> C4H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19.5,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 2880, + label = "C2H2S + C5H7-3 <=> C5H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.26,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 2881, + label = "C5H3 + C2H2S <=> C5H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 2882, + label = "C6H5-2 + C2H2S <=> C6H6-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.603,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 2883, + label = "C2H2S + C6H5 <=> C6H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(807,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cb_rad +""", +) + +entry( + index = 2884, + label = "C2H2S + C7H7 <=> C7H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(106,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 2885, + label = "C2H2S + C8H9 <=> C8H10 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 2886, + label = "C2H2S + C9H11 <=> C9H12 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.1,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 2887, + label = "C2H2S + CH3S-2 <=> CH3SH_r2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(68.5,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 2888, + label = "C2H2S + C2H5S <=> C2H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(99.4,'cm^3/(mol*s)'), n=3.06, Ea=(-18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 2889, + label = "C2H2S + C3H7S <=> C3H8S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(20.9,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 2890, + label = "C2H2S + C2H3S-2 <=> C2H4S-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 2891, + label = "C2H2S + C3H5S <=> C3H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(16.8,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 2892, + label = "C2H2S + C4H7S <=> C4H8S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.45,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 2893, + label = "C2H2S + C2H3S-3 <=> C2H4S-3 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(421,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 2894, + label = "C2H2S + C3H3S <=> C3H4S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 2895, + label = "H + C6H6S <=> H2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19300,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;H_rad +""", +) + +entry( + index = 2896, + label = "C6H6S + CH3_r3 <=> CH4b + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_methyl +""", +) + +entry( + index = 2897, + label = "C6H6S + C2H5 <=> C2H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(23.2,'cm^3/(mol*s)'), n=3.06, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs +""", +) + +entry( + index = 2898, + label = "C6H6S + C3H7 <=> C3H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(44.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 2899, + label = "C6H6S + C4H9-4 <=> iC4H10b + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(158,'cm^3/(mol*s)'), n=3.06, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3 +""", +) + +entry( + index = 2900, + label = "C2H3 + C6H6S <=> C2H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(458,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad +""", +) + +entry( + index = 2901, + label = "C6H6S + C3H5-2 <=> C3H6-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(180,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 2902, + label = "C6H6S + C4H5-3 <=> C4H6-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd +""", +) + +entry( + index = 2903, + label = "C4H3 + C6H6S <=> C4H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct +""", +) + +entry( + index = 2904, + label = "C6H6S + C3H5 <=> C3H6 + C6H5S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(272,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd +""", +) + +entry( + index = 2905, + label = "C6H6S + C4H7-4 <=> C4H8-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(122,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs +""", +) + +entry( + index = 2906, + label = "C6H6S + C5H9-5 <=> C5H10-3 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(19.9,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2 +""", +) + +entry( + index = 2907, + label = "C6H6S + C5H7-2 <=> C5H8-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(136,'cm^3/(mol*s)'), n=3.06, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd +""", +) + +entry( + index = 2908, + label = "C6H6S + C6H9 <=> C6H10 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.83,'cm^3/(mol*s)'), n=3.06, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs +""", +) + +entry( + index = 2909, + label = "C3H3-2 + C6H6S <=> C3H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(182,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct +""", +) + +entry( + index = 2910, + label = "C4H5-5 + C6H6S <=> C4H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(59.9,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs +""", +) + +entry( + index = 2911, + label = "C5H7-3 + C6H6S <=> C5H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18.2,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2 +""", +) + +entry( + index = 2912, + label = "C5H3 + C6H6S <=> C5H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(69.6,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt +""", +) + +entry( + index = 2913, + label = "C6H5-2 + C6H6S <=> C6H6-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.14,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs +""", +) + +entry( + index = 2914, + label = "C6H6S + C6H5 <=> C6H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(641,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cb_rad +""", +) + +entry( + index = 2915, + label = "C6H6S + C7H7 <=> C7H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(94.3,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb +""", +) + +entry( + index = 2916, + label = "C6H6S + C8H9 <=> C8H10 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(13.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs +""", +) + +entry( + index = 2917, + label = "C6H6S + C9H11 <=> C9H12 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.34,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2 +""", +) + +entry( + index = 2918, + label = "CH3S-2 + C6H6S <=> CH3SH_r2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(52.1,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S +""", +) + +entry( + index = 2919, + label = "C2H5S + C6H6S <=> C2H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS +""", +) + +entry( + index = 2920, + label = "C3H7S + C6H6S <=> C3H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(30.7,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S +""", +) + +entry( + index = 2921, + label = "C6H6S + C2H3S-2 <=> C2H4S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(87.5,'cm^3/(mol*s)'), n=3.06, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS +""", +) + +entry( + index = 2922, + label = "C6H6S + C3H5S <=> C3H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs +""", +) + +entry( + index = 2923, + label = "C6H6S + C4H7S <=> C4H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(40.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2 +""", +) + +entry( + index = 2924, + label = "C2H3S-3 + C6H6S <=> C2H4S-3 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(320,'cm^3/(mol*s)'), n=3.06, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 2925, + label = "C6H6S + C3H3S <=> C3H4S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS +""", +) + +entry( + index = 2926, + label = "C3H5S-2 + C6H6S <=> C3H6S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(81.5,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS +""", +) + +entry( + index = 2927, + label = "C4H7S-2 + C6H6S <=> C4H8S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS +""", +) + +entry( + index = 2928, + label = "C2H3S2 + C6H6S <=> C2H4S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(229,'cm^3/(mol*s)'), n=3.06, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS +""", +) + +entry( + index = 2929, + label = "C3H5S2 + C6H6S <=> C3H6S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(84.4,'cm^3/(mol*s)'), n=3.06, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS +""", +) + +entry( + index = 2930, + label = "C3H3S-2 + C6H6S <=> C3H4S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(175,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS +""", +) + +entry( + index = 2931, + label = "C4H5S + C6H6S <=> C4H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(53.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS +""", +) + +entry( + index = 2932, + label = "C7H7S + C6H6S <=> C7H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(55,'cm^3/(mol*s)'), n=3.06, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS +""", +) + +entry( + index = 2933, + label = "C8H9S + C6H6S <=> C8H10S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(13.7,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS +""", +) + +entry( + index = 2934, + label = "CHS + C6H6S <=> CH2S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(953,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad +""", +) + +entry( + index = 2935, + label = "C6H6S + C2H3S <=> C2H4S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(553,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs +""", +) + +entry( + index = 2936, + label = "CHS2 + C6H6S <=> CH2S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(423,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;CS_rad/S +""", +) + +entry( + index = 2937, + label = "H + HSSH_r12 <=> H2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;H_rad +""", +) + +entry( + index = 2938, + label = "HSSH_r12 + CH3_r3 <=> CH4b + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(800,'cm^3/(mol*s)'), n=3.06, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_methyl +""", +) + +entry( + index = 2939, + label = "HSSH_r12 + C2H5 <=> C2H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(72.6,'cm^3/(mol*s)'), n=3.06, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2940, + label = "HSSH_r12 + C3H7 <=> C3H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(188.4,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2941, + label = "HSSH_r12 + C4H9-4 <=> iC4H10b + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(920,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2942, + label = "HSSH_r12 + C2H3 <=> C2H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1054,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2943, + label = "HSSH_r12 + C3H5-2 <=> C3H6-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(564,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2944, + label = "HSSH_r12 + C4H5-3 <=> C4H6-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(374,'cm^3/(mol*s)'), n=3.06, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2945, + label = "C4H3 + HSSH_r12 <=> C4H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2946, + label = "HSSH_r12 + C3H5 <=> C3H6 + HSS_r3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(576,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2947, + label = "HSSH_r12 + C4H7-4 <=> C4H8-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(352,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2948, + label = "HSSH_r12 + C5H9-5 <=> C5H10-3 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(78,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2949, + label = "HSSH_r12 + C5H7-2 <=> C5H8-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2950, + label = "HSSH_r12 + C6H9 <=> C6H10 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(18.02,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2951, + label = "C3H3-2 + HSSH_r12 <=> C3H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(478,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2952, + label = "C4H5-5 + HSSH_r12 <=> C4H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2953, + label = "C5H7-3 + HSSH_r12 <=> C5H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(88.6,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2954, + label = "C5H3 + HSSH_r12 <=> C5H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(208,'cm^3/(mol*s)'), n=3.06, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2955, + label = "C6H5-2 + HSSH_r12 <=> C6H6-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2956, + label = "HSSH_r12 + C6H5 <=> C6H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1474,'cm^3/(mol*s)'), n=3.06, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2957, + label = "HSSH_r12 + C7H7 <=> C7H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(198.8,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2958, + label = "HSSH_r12 + C8H9 <=> C8H10 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(39.2,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2959, + label = "HSSH_r12 + C9H11 <=> C9H12 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2960, + label = "HSSH_r12 + CH3S-2 <=> CH3SH_r2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(119.2,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2961, + label = "HSSH_r12 + C2H5S <=> C2H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(328,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2962, + label = "HSSH_r12 + C3H7S <=> C3H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2963, + label = "HSSH_r12 + C2H3S-2 <=> C2H4S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(179,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2964, + label = "HSSH_r12 + C3H5S <=> C3H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(183.6,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2965, + label = "HSSH_r12 + C4H7S <=> C4H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(154.4,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2966, + label = "HSSH_r12 + C2H3S-3 <=> C2H4S-3 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 2967, + label = "HSSH_r12 + C3H3S <=> C3H4S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(390,'cm^3/(mol*s)'), n=3.06, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2968, + label = "HSSH_r12 + C3H5S-2 <=> C3H6S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(171.2,'cm^3/(mol*s)'), n=3.06, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2969, + label = "HSSH_r12 + C4H7S-2 <=> C4H8S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2970, + label = "HSSH_r12 + C2H3S2 <=> C2H4S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(466,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2971, + label = "HSSH_r12 + C3H5S2 <=> C3H6S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(234,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2972, + label = "HSSH_r12 + C3H3S-2 <=> C3H4S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(456,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2973, + label = "C4H5S + HSSH_r12 <=> C4H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(190.8,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2974, + label = "HSSH_r12 + C7H7S <=> C7H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(115.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2975, + label = "HSSH_r12 + C8H9S <=> C8H10S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(39.4,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2976, + label = "CHS + HSSH_r12 <=> CH2S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2200,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2977, + label = "HSSH_r12 + C2H3S <=> C2H4S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1734,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2978, + label = "CHS2 + HSSH_r12 <=> CH2S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(968,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 2979, + label = "H2S_r + CH3S <=> CH3SH_r1 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1910,'cm^3/(mol*s)'), n=3.15, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;S_rad/NonDeC +""", +) + +entry( + index = 2980, + label = "H2S_r + C2H3S-4 <=> C2H4S-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.15, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;S_rad/Cd +""", +) + +entry( + index = 2981, + label = "H2S_r + C2HS <=> C2H2S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2980,'cm^3/(mol*s)'), n=3.15, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;S_rad/Ct +""", +) + +entry( + index = 2982, + label = "H2S_r + C6H5S <=> C6H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(934,'cm^3/(mol*s)'), n=3.15, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;S_rad/Cb +""", +) + +entry( + index = 2983, + label = "HSS_r3 + H2S_r <=> HSSH_r12 + SH", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2740,'cm^3/(mol*s)'), n=3.15, Ea=(43.9738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S_pri;S_rad/NonDeS +""", +) + +entry( + index = 2984, + label = "SH + CH3SH_r1 <=> H2S_r + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(903,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad +""", +) + +entry( + index = 2985, + label = "CH3SH_r1 + C2H3S-4 <=> C2H4S-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(675,'cm^3/(mol*s)'), n=3.15, Ea=(35.7732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd +""", +) + +entry( + index = 2986, + label = "C2HS + CH3SH_r1 <=> C2H2S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(716,'cm^3/(mol*s)'), n=3.15, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct +""", +) + +entry( + index = 2987, + label = "CH3SH_r1 + C6H5S <=> C6H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(537,'cm^3/(mol*s)'), n=3.15, Ea=(28.2838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb +""", +) + +entry( + index = 2988, + label = "HSS_r3 + CH3SH_r1 <=> HSSH_r12 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(557,'cm^3/(mol*s)'), n=3.15, Ea=(67.3206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS +""", +) + +entry( + index = 2989, + label = "SH + C2H4S-4 <=> H2S_r + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(931,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;S_pri_rad +""", +) + +entry( + index = 2990, + label = "C2H4S-4 + CH3S <=> CH3SH_r1 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1810,'cm^3/(mol*s)'), n=3.15, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC +""", +) + +entry( + index = 2991, + label = "C2HS + C2H4S-4 <=> C2H2S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2110,'cm^3/(mol*s)'), n=3.15, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct +""", +) + +entry( + index = 2992, + label = "C2H4S-4 + C6H5S <=> C6H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(682,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb +""", +) + +entry( + index = 2993, + label = "HSS_r3 + C2H4S-4 <=> HSSH_r12 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(459,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS +""", +) + +entry( + index = 2994, + label = "SH + C2H2S <=> H2S_r + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(493,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;S_pri_rad +""", +) + +entry( + index = 2995, + label = "C2H2S + CH3S <=> CH3SH_r1 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(250,'cm^3/(mol*s)'), n=3.15, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC +""", +) + +entry( + index = 2996, + label = "C2H2S + C2H3S-4 <=> C2H4S-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(275,'cm^3/(mol*s)'), n=3.15, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd +""", +) + +entry( + index = 2997, + label = "C2H2S + C6H5S <=> C6H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(964,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb +""", +) + +entry( + index = 2998, + label = "HSS_r3 + C2H2S <=> HSSH_r12 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(351,'cm^3/(mol*s)'), n=3.15, Ea=(33.0118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS +""", +) + +entry( + index = 2999, + label = "SH + C6H6S <=> H2S_r + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(199,'cm^3/(mol*s)'), n=3.15, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_pri_rad +""", +) + +entry( + index = 3000, + label = "C6H6S + CH3S <=> CH3SH_r1 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(241,'cm^3/(mol*s)'), n=3.15, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC +""", +) + +entry( + index = 3001, + label = "C6H6S + C2H3S-4 <=> C2H4S-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(114,'cm^3/(mol*s)'), n=3.15, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd +""", +) + +entry( + index = 3002, + label = "C2HS + C6H6S <=> C2H2S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1240,'cm^3/(mol*s)'), n=3.15, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct +""", +) + +entry( + index = 3003, + label = "HSS_r3 + C6H6S <=> HSSH_r12 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(384,'cm^3/(mol*s)'), n=3.15, Ea=(39.0367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS +""", +) + +entry( + index = 3004, + label = "SH + HSSH_r12 <=> H2S_r + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2880,'cm^3/(mol*s)'), n=3.15, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad +""", +) + +entry( + index = 3005, + label = "HSSH_r12 + CH3S <=> CH3SH_r1 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1234,'cm^3/(mol*s)'), n=3.15, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC +""", +) + +entry( + index = 3006, + label = "HSSH_r12 + C2H3S-4 <=> C2H4S-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(380,'cm^3/(mol*s)'), n=3.15, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd +""", +) + +entry( + index = 3007, + label = "C2HS + HSSH_r12 <=> C2H2S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2220,'cm^3/(mol*s)'), n=3.15, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct +""", +) + +entry( + index = 3008, + label = "HSSH_r12 + C6H5S <=> C6H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1896,'cm^3/(mol*s)'), n=3.15, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb +""", +) + +entry( + index = 3009, + label = "C3H3-2 + C2H4O-2 <=> C3H4 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), + rank = 6, + shortDesc = """CBS-QB3 (RRHO), SSM""", + longDesc = +""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) + +Converted to training reaction from rate rule: O/H/OneDe;C_rad/H2/Ct +""", +) + +entry( + index = 3010, + label = "C3H4-1 + C2H3O-3 <=> C2H4O-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(103.257,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), + rank = 6, + shortDesc = """CBS-QB3 (RRHO), SSM""", + longDesc = +""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) + +Converted to training reaction from rate rule: Cd_Cdd/H2;O_rad/Cd\H_Cd\H2 +""", +) + +entry( + index = 3011, + label = "OH + C2H4O <=> H2O + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), + rank = 11, + shortDesc = """NIST SSM""", + longDesc = +""" +NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 +Most estimates seem to be ~ 3E+12 for 200-350 K range + +Converted to training reaction from rate rule: CO/H/Cs;O_pri_rad +""", +) + +entry( + index = 3012, + label = "H2O2 + C2H3O <=> C2H4O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;CO_rad/Cs +""", +) + +entry( + index = 3013, + label = "H2O2 + C3H5O <=> C3H6O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/CO/Cs +""", +) + +entry( + index = 3014, + label = "H2O2 + C4H7O-7 <=> C4H8O-7 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 5, + shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\CO/Cs +""", +) + +entry( + index = 3015, + label = "H2O2 + C3H7 <=> C3H8 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 11, + shortDesc = """Same as C_rad/H/Cs\H2\CO/Cs H2O2""", + longDesc = +""" +CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/NonDeC +""", +) + +entry( + index = 3016, + label = "OH + C4H8-4 <=> H2O + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CCSD(T)/6-311++G(d,p)""", + longDesc = +""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H2/CdCs;O_pri_rad +""", +) + +entry( + index = 3017, + label = "OH + C4H8-2 <=> H2O + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(12.18,'cm^3/(mol*s)'), n=3.774, Ea=(-6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CCSD(T)/6-311++G(d,p)""", + longDesc = +""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;O_pri_rad +""", +) + +entry( + index = 3018, + label = "OH + C4H8 <=> H2O + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius(A=(12,'cm^3/(mol*s)'), n=3.594, Ea=(-4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 6, + shortDesc = """CCSD(T)/6-311++G(d,p)""", + longDesc = +""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_pri_rad +""", +) + +entry( + index = 3019, + label = "H + H2 <=> H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 11, + shortDesc = """Dean, A. M. [118]""", + longDesc = +""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: X_H;H_rad +""", +) + +entry( + index = 3020, + label = "OH + H2O <=> H2O + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.417e-07,'cm^3/(mol*s)'), n=5.48, Ea=(1.14642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(700,'K')), + rank = 6, + shortDesc = """Masgrau et al. [141] Transition state theory.""", + longDesc = +""" +[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. +H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. + +pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT + +MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) + +E: Multiplied (E/R) expression by 1.987e-3 + +A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) + +Certified by MRH on 7Aug2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_pri;O_pri_rad +""", +) + +entry( + index = 3021, + label = "HO2_r3 + H2O2 <=> H2O2 + HO2_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 536.""", + longDesc = +""" +Rxn family nodes: H2O2 + O_rad/NonDeO + +The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) +by analogy: HOOH + *O-O-R. Discussed with MRH. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: H2O2;O_rad/NonDeO +""", +) + +entry( + index = 3022, + label = "H + H2 <=> H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.472,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: H2;H_rad +""", +) + +entry( + index = 3023, + label = "CH3_r3 + CH4b <=> CH4b + CH3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_methane;C_methyl +""", +) + +entry( + index = 3024, + label = "C2H5 + C2H6 <=> C2H6 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00092,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cs +""", +) + +entry( + index = 3025, + label = "C3H7 + C3H8 <=> C3H8 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000865,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 3026, + label = "C4H9-4 + iC4H10b <=> iC4H10b + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs3 +""", +) + +entry( + index = 3027, + label = "C3H5 + C3H6 <=> C3H6 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 3028, + label = "C4H7-4 + C4H8-4 <=> C4H8-4 + C4H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCs +""", +) + +entry( + index = 3029, + label = "C5H9-5 + C5H10-3 <=> C5H10-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCs2 +""", +) + +entry( + index = 3030, + label = "C5H8-2 + C5H7-2 <=> C5H8-2 + C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000391,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCd +""", +) + +entry( + index = 3031, + label = "C6H9 + C6H10 <=> C6H10 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.92e-06,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCdCs +""", +) + +entry( + index = 3032, + label = "C3H4 + C3H3-2 <=> C3H4 + C3H3-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00571,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 3033, + label = "C4H6 + C4H5-5 <=> C4H6 + C4H5-5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCs +""", +) + +entry( + index = 3034, + label = "C5H7-3 + C5H8 <=> C5H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000324,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCs2 +""", +) + +entry( + index = 3035, + label = "C5H3 + C5H4 <=> C5H4 + C5H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCt +""", +) + +entry( + index = 3036, + label = "C6H6-2 + C6H5-2 <=> C6H6-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.1e-05,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCtCs +""", +) + +entry( + index = 3037, + label = "C7H7 + C7H8 <=> C7H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00342,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb +""", +) + +entry( + index = 3038, + label = "C8H9 + C8H10 <=> C8H10 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.00095,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs +""", +) + +entry( + index = 3039, + label = "C9H11 + C9H12 <=> C9H12 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.08e-06,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2 +""", +) + +entry( + index = 3040, + label = "C2H3 + C2H4 <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00925,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd_pri;Cd_pri_rad +""", +) + +entry( + index = 3041, + label = "C3H5-2 + C3H6-2 <=> C3H6-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 3042, + label = "C4H5-3 + C4H6-4 <=> C4H6-4 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 3043, + label = "C6H5 + C6H6 <=> C6H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: Cb_H;Cb_rad +""", +) + +entry( + index = 3044, + label = "C3H3 + C3H4-1 <=> C3H4-1 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0308,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_Cdd_rad/H +""", +) + +entry( + index = 3045, + label = "CH3S-2 + CH3SH_r2 <=> CH3SH_r2 + CH3S-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/S +""", +) + +entry( + index = 3046, + label = "C4H3 + C4H4 <=> C4H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 3047, + label = "C2H5S + C2H6S <=> C2H6S + C2H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000844,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CsS +""", +) + +entry( + index = 3048, + label = "C3H7S + C3H8S <=> C3H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs2S +""", +) + +entry( + index = 3049, + label = "C2H3S-2 + C2H4S-2 <=> C2H4S-2 + C2H3S-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/CS +""", +) + +entry( + index = 3050, + label = "C3H5S + C3H6S <=> C3H6S + C3H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSCs +""", +) + +entry( + index = 3051, + label = "C4H7S + C4H8S <=> C4H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCs2 +""", +) + +entry( + index = 3052, + label = "C2H3S-3 + C2H4S-3 <=> C2H4S-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00297,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 3053, + label = "C3H3S + C3H4S <=> C3H4S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.051,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/CS +""", +) + +entry( + index = 3054, + label = "C3H5S-2 + C3H6S-2 <=> C3H6S-2 + C3H5S-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00134,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdS +""", +) + +entry( + index = 3055, + label = "C3H5S2 + C3H6S2 <=> C3H6S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000174,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCsS +""", +) + +entry( + index = 3056, + label = "C2H3S2 + C2H4S2 <=> C2H4S2 + C2H3S2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSS +""", +) + +entry( + index = 3057, + label = "C3H3S-2 + C3H4S-2 <=> C3H4S-2 + C3H3S-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtS +""", +) + +entry( + index = 3058, + label = "C4H6S + C4H5S <=> C4H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.000354,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCsS +""", +) + +entry( + index = 3059, + label = "C7H7S + C7H8S <=> C7H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS +""", +) + +entry( + index = 3060, + label = "C8H9S + C8H10S <=> C8H10S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS +""", +) + +entry( + index = 3061, + label = "CHS + CH2S <=> CH2S + CHS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0548,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS_pri;CS_pri_rad +""", +) + +entry( + index = 3062, + label = "C2H4S + C2H3S <=> C2H4S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 3063, + label = "CHS2 + CH2S2 <=> CH2S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00677,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 3064, + label = "C3H3S-3 + C3H4S-3 <=> C3H4S-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00797,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cd +""", +) + +entry( + index = 3065, + label = "C3H2S + C3HS <=> C3H2S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Ct +""", +) + +entry( + index = 3066, + label = "SH + H2S_r <=> H2S_r + SH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(301,'cm^3/(mol*s)'), n=3.15, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S_pri;S_pri_rad +""", +) + +entry( + index = 3067, + label = "CH3SH_r1 + CH3S <=> CH3SH_r1 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(668,'cm^3/(mol*s)'), n=3.15, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeC +""", +) + +entry( + index = 3068, + label = "C2H4S-4 + C2H3S-4 <=> C2H4S-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(789,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/Cd;S_rad/Cd +""", +) + +entry( + index = 3069, + label = "C2HS + C2H2S <=> C2H2S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4210,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/Ct;S_rad/Ct +""", +) + +entry( + index = 3070, + label = "C6H6S + C6H5S <=> C6H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb +""", +) + +entry( + index = 3071, + label = "HSS_r3 + HSSH_r12 <=> HSSH_r12 + HSS_r3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(113,'cm^3/(mol*s)'), n=3.15, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeS +""", +) + +entry( + index = 3072, + label = "NO3 + C3H4 <=> C3H3-2_p + HNO3_p", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.86,'m^3/(mol*s)'), n=1.87, Ea=(32393.6,'J/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Degeneracy not recalculated + +Converted to training reaction manually from rate rule: C/H3/Ct;InChI=1S/NO3/c2-1(3)4 +""", +) + +entry( + index = 3073, + label = "HNO2 + H <=> H2_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad +""", +) + +entry( + index = 3074, + label = "HNO2 + O_rad <=> OH_p23 + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet +""", +) + +entry( + index = 3075, + label = "HNO2 + OH <=> H2O_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.79,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad +""", +) + +entry( + index = 3076, + label = "HNO2 + CH3_r3 <=> CH4b + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4.84,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl +""", +) + +entry( + index = 3077, + label = "HNO2 + NH2_r3 <=> NH3_p23 + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(0.87,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 1, + shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad +""", +) + +entry( + index = 3078, + label = "N2H3_r12 + NH2_r3 <=> H2NN(T)_p1 + NH3_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65,'cm^3/(mol*s)'), n=3.41, Ea=(-4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1453 f) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3079, + label = "H2NN(T)_r3 + NH3_r <=> N2H3_p23 + NH2_p1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1453 r) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3080, + label = "N2H3_r3 + NH2_r12 <=> N2H4_p23 + NH_p1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.231,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1330 f) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3081, + label = "N2H4_r12 + NH_r3 <=> N2H3_p1 + NH2_p23", + degeneracy = 4.0, + kinetics = Arrhenius(A=(29.8,'cm^3/(mol*s)'), n=3.61, Ea=(24.3,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1330 r) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3082, + label = "NH2_r12 + N2H2(T)_r3 = NH_p1 + N2H3_p23", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.422,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1485 f) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3083, + label = "NH_r3 + N2H3_r12b <=> NH2_p23 + N2H2(T)_p1", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.353,'cm^3/(mol*s)'), n=3.81, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol"""), + rank = 3, + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" +Calculated by alongd (xq1485 r) +opt, freq: wB97x-D3/6-311++G(3df,3pd) +sp: CCSD(T)-F12a/aug-cc-pVTZ +rotors: B3LYP/6-311++G(3df,3pd) +""", +) + +entry( + index = 3084, + label = "DMS + H <=> DMSrad + H2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1530,'cm^3/(mol*s)'), n=2.79, Ea=(16.8,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3085, + label = "DMS + CH3_r3 <=> DMSrad + CH4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.96, Ea=(19.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3086, + label = "DMSO + H <=> DMSOrad + H2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=2.95, Ea=(28.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3087, + label = "DMSO + OH <=> DMSOrad + H2O", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.18, Ea=(-17.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3088, + label = "DMSO + CH3_r3 <=> DMSOrad + CH4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.25e-06,'cm^3/(mol*s)'), n=5.04, Ea=(23.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3089, + label = "DMSO2 + H <=> DMSO2rad + H2", + degeneracy = 6.0, + kinetics = Arrhenius(A=(608,'cm^3/(mol*s)'), n=2.96, Ea=(39.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3090, + label = "DMSO2 + OH <=> DMSO2rad + H2O", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.247,'cm^3/(mol*s)'), n=3.68, Ea=(4.5,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3091, + label = "DMSO2 + CH3_r3 <=> DMSO2rad + CH4", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.13e-06,'cm^3/(mol*s)'), n=5.14, Ea=(29.7,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol"""), + rank = 3, + shortDesc = """CBS-QB3""", + longDesc = +""" +Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 +""", +) + +entry( + index = 3092, + label = "I_r3 + CH4b <=> HI_p23 + CH3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e-17,'cm^3/(molecule*s)'), n=2.53, Ea=(135.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + CH3 = I + CH4 +Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory +K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 +https://doi.org/10.1016/j.cplett.2011.10.029 +""", +) + +entry( + index = 3093, + label = "HI_r12 + CH3_r3 <=> CH4p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e-19,'cm^3/(molecule*s)'), n=2.38, Ea=(-5.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + CH3 = I + CH4 +Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory +K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 +https://doi.org/10.1016/j.cplett.2011.10.029 +""", +) + +entry( + index = 3094, + label = "I_r3 + H2 <=> HI_p23 + H_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e-16,'cm^3/(molecule*s)'), n=1.93, Ea=(128.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2 => HI + H +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3095, + label = "HI_r12 + H <=> H2_p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e-16,'cm^3/(molecule*s)'), n=1.68, Ea=(-2.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + H => I + H2 +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3096, + label = "I_r3 + H2O <=> HI_p23 + OH_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.2e-17,'cm^3/(molecule*s)'), n=2.26, Ea=(181.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2O => HI + OH +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3097, + label = "HI_r12 + OH <=> H2O_p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e-17,'cm^3/(molecule*s)'), n=2.09, Ea=(-7.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + OH => I + H2O +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3098, + label = "I_r3 + HO <=> HI_p23 + O_rad_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e-16,'cm^3/(molecule*s)'), n=1.7, Ea=(124.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + OH => HI + O +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3099, + label = "HI_r12 + O_rad <=> OH_p23 + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e-16,'cm^3/(molecule*s)'), n=1.5, Ea=(4.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + O => I + OH +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3100, + label = "I_r3 + H2O2 <=> HI_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.57e-24,'cm^3/(molecule*s)'), n=3.59, Ea=(73.83,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2O2 <=> HI + HO2 +Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT +C.Fortin et al., J. Phys. Chem. A, 122, 1053-1063, 2018 +""", +) + +entry( + index = 3101, + label = "I_r3 + C3H6 <=> HI_p23 + vC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e-11,'cm^3/(molecule*s)'), n=0, Ea=(75.5,'kJ/mol'), T0=(1,'K'), Tmin=(481,'K'), Tmax=(573,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + C3H6 <=> HI + C3H5 +D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198 +Experiment +Excitation technique: Thermal +Analytical technique: Vis-UV absorption +""", +) + +entry( + index = 3102, + label = "I_r3 + C2H6 <=> HI_p23 + C2H5b", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(111,'kJ/mol'), T0=(1,'K'), Tmin=(503,'K'), Tmax=(618,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + C2H6 <=> HI + C2H5 +Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967 +Experiment +Bath gas: C2H6 +Excitation technique: Thermal +Analytical technique: Gas chromatography +""", +) + +entry( + index = 3103, + label = "HI_r12 + C6H5-2 <=> I_p1 + C6H6_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e-12,'cm^3/(molecule*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K')), + reference = Article( + authors = [b' A. Comandini, T. Malewicki and K. Brezinsky'], + title = b'Chemistry of Polycyclic Aromatic Hydrocarbons Formation from Phenyl Radical Pyrolysis and Reaction of Phenyl and Acetylene', + journal = b' J. Phys. Chem. A', + volume = b'116', + pages = b'2409-2434', + year = b'2012', + url = b'https://pubs.acs.org/doi/abs/10.1021/jp207461a', + ), + referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI", + rank = 10, + longDesc = +""" +An estimated temperature-independent rate constant for the reaction between C6H5 and HI +""", +) + +entry( + index = 3104, + label = "OH + C4H10b <=> H2O + C4H9-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.80023e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1970.25,'J/mol'), T0=(1,'K'), Tmin=(235,'K'), Tmax=(1407,'K')), + rank = 7, + shortDesc = """Measured by shock tube experiments.""", + longDesc = +""" +Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant +measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal +of PhysicalChemistry A 118.26 (2014): 4652-4660. +""", +) + +entry( + index = 3105, + label = "OH + C5H12-3 <=> H2O + C5H11-2", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.41e+10,'cm^3/(mol*s)'), n=0.94, Ea=(504.7,'cal/mol'), T0=(1,'K')), + rank = 10, + shortDesc = """From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O""", + longDesc = +""" +From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O +""", +) + +entry( + index = 3106, + label = "OH + C5H12-4 <=> H2O + C5H11-3", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.86045e+06,'cm^3/(mol*s)'), n=1.811, Ea=(-511,'cal/mol'), T0=(1,'K')), + rank = 7, + shortDesc = """Measured by shock tube experiments.""", + longDesc = +""" +Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with +selected large alkanes: shock-tube measurements and an improved group scheme." The +Journal of Physical Chemistry A 113.17 (2009): 5047-5060. +""", +) + +entry( + index = 3107, + label = "C6H5-3 + C6H5-3 <=> C6H6 + C6H4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(488, 'cm^3/(mol*s)'), n=2.9, Ea=(-2.786, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ['Tranter, R. S.', 'Klippenstein, S. J.', 'Harding, L. B.', 'Giri, B. R.', 'Yang, X.', 'Kiefer, J. H.'], + title = 'Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (32)', + pages = '8240-8261', + year = '2010', + ), + referenceType = "theory", + rank = 3, + longDesc = +""" +CASPT2(2e,2o)/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 3108, + label = "C6H5-4 + C6H5-4 <=> C6H6 + C6H4-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(78.3, 'cm^3/(mol*s)'), n=3.13, Ea=(0.982, 'kcal/mol'), T0=(1, 'K')), + reference = Article( + authors = ['Tranter, R. S.', 'Klippenstein, S. J.', 'Harding, L. B.', 'Giri, B. R.', 'Yang, X.', 'Kiefer, J. H.'], + title = 'Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (32)', + pages = '8240-8261', + year = '2010', + ), + referenceType = "theory", + rank = 3, + longDesc = +""" +CASPT2(2e,2o)/cc-pvdz (VRC-TST) +""", +) + + +entry( + index = 3109, + label = "C6H6 + H <=> H2_p + C6H5_p1", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5.38e+09, 'cm^3/(mol*s)'), + n = 1.582, + Ea = (15.689, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ['Dingyu Hou', 'Xiaoqing You'], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = 'Physical Chemistry Chemical Physics', + volume = '19', + pages = '30772-30780', + year = '2017', + ), + referenceType = "theory", + rank = 3, + longDesc = +u""" +CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3110, + label = "C10H8 + H <=> H2_p + C10H7-3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.47e+09, 'cm^3/(mol*s)'), + n = 1.619, + Ea = (15.572, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 5, + longDesc = +u""" +CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3111, + label = "C14H10 + H <=> H2_p + C14H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.33e+08, 'cm^3/(mol*s)'), + n = 1.658, + Ea = (16.676, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 7, + longDesc = +u""" +M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3112, + label = "C14H10_p + H <=> H2_p + C14H9_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.63e+08, 'cm^3/(mol*s)'), + n = 1.692, + Ea = (16.133, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 7, + longDesc = +u""" +M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3113, + label = "C18H12 + H <=> H2_p + C18H11", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.03e+09, 'cm^3/(mol*s)'), + n = 1.716, + Ea = (16.304, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 7, + longDesc = +u""" +M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3114, + label = "C16H10 + H <=> H2_p + C16H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.08e+08, 'cm^3/(mol*s)'), + n = 1.665, + Ea = (16.222, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 7, + longDesc = +u""" +M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""", +) + +entry( + index = 3115, + label = "C22H14 + H <=> H2_p + C22H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.89e+09, 'cm^3/(mol*s)'), + n = 1.508, + Ea = (19.882, 'kcal/mol'), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["Dingyu Hou", "Xiaoqing You"], + title = 'Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms', + journal = "Physical Chemistry Chemical Physics", + volume = "19", + pages = "30772-30780", + year = "2017", + ), + referenceType = "theory", + rank = 7, + longDesc = +u""" +M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p) +Rate calculations using conventional TST, done with Multiwell 2016 +1D Eckart tunneling corrections +""" +) + +entry( + index = 3116, + label = "CH3_r3 + HLi <=> CH4b + Li", + degeneracy = 1.0, + kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')), + rank = 3, + longDesc = +""" +Training reaction from kinetics library: LithiumPrimaryKinetics +Original entry: [CH3] + [Li][H] <=> [Li] + C +TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C: + +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 3, TS optical isomers: 1 + +Optimized TS geometry: +Li 2.70871273 -0.01490895 0.00158396 +C -0.96949251 0.00074660 0.00030355 +H 1.04579798 -0.00431498 -0.00287904 +H -1.12331191 -0.67940335 -0.82540465 +H -1.11719084 1.05691017 -0.17519024 +H -1.11679945 -0.37438412 1.00313346 + + +No rotors considered for this TS. +ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files + fit to dGsolv298 for library solvents: + ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile", + "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide", + "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol", + "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one", + "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",] + MAE error: 1724.5822620152626 J/mol +""", +) diff --git a/test/rmgpy/tools/isotopesTest.py b/test/rmgpy/tools/isotopesTest.py index 1e2493ffb6d..bafbbbe74db 100644 --- a/test/rmgpy/tools/isotopesTest.py +++ b/test/rmgpy/tools/isotopesTest.py @@ -1090,7 +1090,7 @@ def test_generate_isotope_reactions(self): reactants=[methyl, methyl], products=[methane, craigie], family="H_Abstraction", - template=["Xrad_H", "Y_rad"], + template=['CH3_rad_H', 'C_methyl'], degeneracy=3, ) reaction.kinetics = Arrhenius(A=(1e5, "cm^3/(mol*s)"), Ea=(0, "J/mol")) @@ -1139,7 +1139,7 @@ def test_generate_isotope_reactions_limited_labeling(self): reactants=[ethyl, methane], products=[ethane, methyl], family="H_Abstraction", - template=["C/H4", "Y_rad"], + template=['C_methane', 'C_rad/H2/Cs\\H3'], degeneracy=4, ) reaction.kinetics = Arrhenius(A=(1e5, "cm^3/(mol*s)"), Ea=(0, "J/mol")) diff --git a/test/rmgpy/tools/uncertaintyTest.py b/test/rmgpy/tools/uncertaintyTest.py index 32e074ada03..0005609e8cb 100644 --- a/test/rmgpy/tools/uncertaintyTest.py +++ b/test/rmgpy/tools/uncertaintyTest.py @@ -110,8 +110,22 @@ def test_uncertainty_assignment(self): "Cs-OsHHH", "Cs-CsHHH", "Cdd-CdsOd", + "Cds-CdsCsH", + "Cs-(Cds-Cds)HHH", + "Cs-CsCsHH", + } + rad_expected = { + "Acetyl", + "HOOJ", + "Cds_P", + "CCJ", + "CsJOH", + "CJ3", + "Allyl_P", + "CCJC", + "CH3", + "RCCJ", } - rad_expected = {"Acetyl", "HOOJ", "Cds_P", "CCJ", "CsJOH", "CJ3"} other_expected = {"ketene", "R"} assert set(self.uncertainty.all_thermo_sources) == {"GAV", "Library", "QM"} assert set(self.uncertainty.all_thermo_sources["GAV"]) == {"group", "radical", "other"} @@ -121,36 +135,31 @@ def test_uncertainty_assignment(self): assert grp == grp_expected assert rad == rad_expected assert other == other_expected - assert sorted(self.uncertainty.all_thermo_sources["Library"]) == [0, 1, 5, 13, 14] + assert sorted(self.uncertainty.all_thermo_sources["Library"]) == [0, 1, 5, 13, 16] assert not self.uncertainty.all_thermo_sources["QM"] # Check kinetics sources - rr_expected = { - "O_rad/NonDeO;O_Csrad", - "Ct_rad/Ct;O_Csrad", - "O_atom_triplet;O_Csrad", - "C_rad/H2/Cd;O_Csrad", - "CH2_triplet;O_Csrad", - "H_rad;O_Csrad", - "O_rad/NonDeC;O_Csrad", - "C_rad/Cs3;O_Csrad", - "Cd_pri_rad;O_Csrad", - "O2b;O_Csrad", - "O_pri_rad;Cmethyl_Csrad", - "C_rad/H/NonDeC;O_Csrad", - "O_pri_rad;O_Csrad", - "C_methyl;O_Csrad", - "C_rad/H2/Cs;O_Csrad", - "C_rad/H2/O;O_Csrad", - "CO_pri_rad;O_Csrad", + Disproportionation_rr_expected = { + 'Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N-Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C', + 'Root_Ext-2R!H-R_2R!H->C_4R->C', + } + H_Abstraction_rr_expected = { + 'C/H3/Cs;C_methyl', + 'C/H3/Cs\\H2\\Cs|O;Cd_Cd\\H2_rad/Cs', + 'C/H3/Cs\\H2\\O;C_methyl', + 'C/H3/Cs\\H3;C_rad/H2/Cs\\H3', + 'C/H3/Cs\\H3;C_rad/H2/Cs\\H\\Cs\\Cs|O', + 'C/H3/Cs\\H3;Cd_Cd\\H2_pri_rad', } assert set(self.uncertainty.all_kinetic_sources) == {"Rate Rules", "Training", "Library", "PDep"} - assert list(self.uncertainty.all_kinetic_sources["Rate Rules"].keys()) == ["Disproportionation"] + assert set(self.uncertainty.all_kinetic_sources["Rate Rules"].keys()) == {"Disproportionation", "H_Abstraction"} rr = set([e.label for e in self.uncertainty.all_kinetic_sources["Rate Rules"]["Disproportionation"]]) - assert rr == rr_expected - assert list(self.uncertainty.all_kinetic_sources["Training"].keys()) == ["Disproportionation"] + assert rr == Disproportionation_rr_expected + rr = set([e.label for e in self.uncertainty.all_kinetic_sources["Rate Rules"]["H_Abstraction"]]) + assert rr == H_Abstraction_rr_expected + assert set(self.uncertainty.all_kinetic_sources["Training"].keys()) == {"Disproportionation", "H_Abstraction"} assert self.uncertainty.all_kinetic_sources["Library"] == [0] - assert self.uncertainty.all_kinetic_sources["PDep"] == [4] + assert self.uncertainty.all_kinetic_sources["PDep"] == [6] # Step 3: assign and propagate uncertainties self.uncertainty.assign_parameter_uncertainties() @@ -160,7 +169,11 @@ def test_uncertainty_assignment(self): np.testing.assert_allclose( thermo_unc, - [1.5, 1.5, 2.0, 1.9, 3.1, 1.5, 1.9, 2.0, 2.0, 1.9, 2.2, 1.9, 2.0, 1.5], + [1.5, 1.5, 2.0, 1.9, 3.1, 1.5, 1.9, 2.0, 2.0, 1.9, 2.2, 1.9, 2.0, 1.5, 3.1, 1.9, 1.5, 2.0, 1.7, 1.8, 1.8, 1.9, 1.8, 1.9, 1.9], rtol=1e-4, ) - np.testing.assert_allclose(kinetic_unc, [0.5, 1.5, 5.806571, 0.5, 2.0], rtol=1e-4) + np.testing.assert_allclose( + kinetic_unc, + [0.5, 1.5, 3.169924, 3.169924, 2.553605, 0.5, 2.0, 2.553605, 2.553605, 0.5], + rtol=1e-4 + )