From 231a2a39531a031b93d3af03ca1b8c8e7dabe419 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 22 Jan 2024 09:56:45 +0200 Subject: [PATCH 01/40] Print values if the test helper function `almost_equal()` fails --- tests/common.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/tests/common.py b/tests/common.py index 304fb4e6..f4c3665c 100644 --- a/tests/common.py +++ b/tests/common.py @@ -91,7 +91,10 @@ def almost_equal(a: float, """ if ratio is not None: return abs(a - b) / abs(a) < ratio - return round(abs(a - b), places) == 0 + result = round(abs(a - b), places) == 0 + if not result: + print(f'{a} != {b}') + return result def copy_model(model_path: str, name: str = '') -> str: From e051789309f73f38ddf292373883f7795e04c387 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 19 Jan 2024 09:24:26 +0200 Subject: [PATCH 02/40] RMG Cantera files are now in the updated YAML format --- t3/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/t3/main.py b/t3/main.py index 1695c0a9..d30723f5 100755 --- a/t3/main.py +++ b/t3/main.py @@ -369,7 +369,7 @@ def set_paths(self, 'RMG job log': os.path.join(iteration_path, 'RMG', 'job.log'), 'RMG coll vio': os.path.join(iteration_path, 'RMG', 'collision_rate_violators.log'), 'RMS': os.path.join(iteration_path, 'RMG', 'rms'), - 'cantera annotated': os.path.join(iteration_path, 'RMG', 'cantera', 'chem_annotated.cti'), + 'cantera annotated': os.path.join(iteration_path, 'RMG', 'cantera', 'chem_annotated.yaml'), 'chem annotated': os.path.join(iteration_path, 'RMG', 'chemkin', 'chem_annotated.inp'), 'species dict': os.path.join(iteration_path, 'RMG', 'chemkin', 'species_dictionary.txt'), 'SA': os.path.join(iteration_path, 'SA'), From ec3e9b65a72df7c117aedcba3b398853b578a43d Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 19 Jan 2024 09:24:56 +0200 Subject: [PATCH 03/40] Fix Cantera files after running RMG --- t3/runners/rmg_runner.py | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/t3/runners/rmg_runner.py b/t3/runners/rmg_runner.py index 97465e7f..97a86215 100644 --- a/t3/runners/rmg_runner.py +++ b/t3/runners/rmg_runner.py @@ -13,6 +13,7 @@ parse_running_jobs_ids, submit_job) from t3.imports import local_t3_path, settings, submit_scripts +from t3.utils.fix_cantera import fix_cantera if TYPE_CHECKING: from t3.logger import Logger @@ -262,6 +263,7 @@ def rmg_runner(rmg_input_file_path: str, t3_project_name: Optional[str] = None, rmg_execution_type: Optional[str] = None, restart_rmg: bool = False, + fix_cantera_model: bool = True, ) -> bool: """ Run an RMG job as a subprocess under the rmg_env. @@ -277,6 +279,7 @@ def rmg_runner(rmg_input_file_path: str, t3_project_name (str, optional): The T3 project name, used for setting a job name on the server for the RMG run. rmg_execution_type (str, optional): The RMG execution type (incore or local). Also set via settings.py. restart_rmg (bool, optional): Whether to restart RMG from seed. + fix_cantera_model (bool, optional): Whether to fix the Cantera model before running the simulation. Returns: bool: Whether an exception was raised. @@ -328,9 +331,11 @@ def rmg_runner(rmg_input_file_path: str, and not(len(rmg_errors) >= 2 and error is not None and error == rmg_errors[-2]) restart_rmg = False if error is not None and 'Could not find one or more of the required files/directories ' \ 'for restarting from a seed mechanism' in error else True + if fix_cantera_model: + fix_cantera_model_files(rmg_path=os.path.dirname(rmg_input_file_path)) return not converged else: - logger.warning(f'Expected wither "incore" or "local" execution type for RMG, got {rmg_execution_type}.\n' + logger.warning(f'Expected either "incore" or "local" execution type for RMG, got {rmg_execution_type}.\n' f'Not executing RMG.') return True @@ -409,6 +414,17 @@ def backup_rmg_files(project_directory: str): dst=os.path.join(restart_backup_dir, folder)) +def fix_cantera_model_files(rmg_path: str) -> None: + """ + Fix a Cantera model file that has undeclared duplicate reactions. + + Args: + rmg_path (str): The path to the RMG folder. + """ + fix_cantera(model_path=os.path.join(rmg_path, 'cantera', 'chem_annotated.yaml')) + fix_cantera(model_path=os.path.join(rmg_path, 'cantera', 'chem.yaml')) + + # def get_names_by_sub_folders(pwd: str) -> List[str]: # """ # Get the names of the runs. From 00e34afb610dbd8173dad8cdcbb7af32307575c3 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 Jan 2024 10:37:10 +0200 Subject: [PATCH 04/40] Removed global_observables from adapters and factory and minor related modifications to schema --- t3/schema.py | 7 ++++--- t3/simulate/cantera_constantHP.py | 4 ---- t3/simulate/cantera_constantTP.py | 4 ---- t3/simulate/cantera_constantUV.py | 4 ---- t3/simulate/factory.py | 3 --- t3/simulate/rmg_constantTP.py | 7 ------- 6 files changed, 4 insertions(+), 25 deletions(-) diff --git a/t3/schema.py b/t3/schema.py index 0cca7633..9d9a6abc 100644 --- a/t3/schema.py +++ b/t3/schema.py @@ -103,8 +103,9 @@ class T3Sensitivity(BaseModel): adapter: constr(max_length=255) = 'RMGConstantTP' atol: confloat(gt=0, lt=1e-1) = 1e-6 rtol: confloat(gt=0, lt=1e-1) = 1e-4 - global_observables: Optional[List[constr(min_length=2, max_length=3)]] = None + global_observables: Optional[List[str]] = None # ['IDT', 'ESR', 'SL'] SA_threshold: confloat(gt=0, lt=0.5) = 0.01 + max_sa_workers: conint(ge=1) = 24 pdep_SA_threshold: Optional[confloat(gt=0, lt=0.5)] = 0.001 ME_methods: List[constr(min_length=2, max_length=3)] = ['CSE', 'MSC'] top_SA_species: conint(ge=0) = 10 @@ -130,8 +131,8 @@ def check_global_observables(cls, value): """T3Sensitivity.global_observables validator""" if value is not None: for i, entry in enumerate(value): - if entry.lower() not in ['igd', 'esr', 'sl']: - raise ValueError(f'The global observables list must contain a combination of "IgD", "ESR", and "SL", ' + if entry.lower() not in ['idt', 'esr', 'sl']: + raise ValueError(f'The global observables list must contain a combination of "IDT", "ESR", and "SL", ' f'Got {entry} in {value}') if entry.lower() in [value[j].lower() for j in range(i)]: raise ValueError(f'The global observables list must not contain repetitions, got {value}') diff --git a/t3/simulate/cantera_constantHP.py b/t3/simulate/cantera_constantHP.py index e4bdd732..836ae024 100644 --- a/t3/simulate/cantera_constantHP.py +++ b/t3/simulate/cantera_constantHP.py @@ -31,7 +31,6 @@ class CanteraConstantHP(SimulateAdapter): observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. sa_atol (float, optional): The relative tolerance used when performing sensitivity analysis. - global_observables (Optional[List[str]]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. Attributes: all_data (list): List containing the following RMG GenericData objects grouped as a tuple: @@ -40,7 +39,6 @@ class CanteraConstantHP(SimulateAdapter): cantera_reactor_type (str): String specifying the type of Cantera reactor to use. cantera_simulation (ct.ReactorNet): Cantera reactor net object. conditions (list): List whose entries are reaction conditions for simulation. - global_observables (List[str]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. inert_list (list): List of possible inert species in the model inert_index_list (list): List of indices corresponding to the inert species present in the model. initialconds (dict): Key is the Cantera species. Value is the initial mol fraction. @@ -70,7 +68,6 @@ def __init__(self, observable_list: Optional[list] = None, sa_atol: float = 1e-6, sa_rtol: float = 1e-4, - global_observables: Optional[List[str]] = None ): self.t3 = t3 @@ -82,7 +79,6 @@ def __init__(self, self.observable_list = observable_list or list() self.sa_atol = sa_atol self.sa_rtol = sa_rtol - self.global_observables = global_observables # initialize other attributes self.sensitive_species = list() diff --git a/t3/simulate/cantera_constantTP.py b/t3/simulate/cantera_constantTP.py index 4b7b89ca..48a186a0 100644 --- a/t3/simulate/cantera_constantTP.py +++ b/t3/simulate/cantera_constantTP.py @@ -30,7 +30,6 @@ class CanteraConstantTP(SimulateAdapter): observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. sa_atol (float, optional): The relative tolerance used when performing sensitivity analysis. - global_observables (Optional[List[str]]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. Attributes: all_data (list): List containing the following RMG GenericData objects grouped as a tuple: @@ -39,7 +38,6 @@ class CanteraConstantTP(SimulateAdapter): cantera_reactor_type (str): String specifying the type of Cantera reactor to use. cantera_simulation (ct.ReactorNet): Cantera reactor net object. conditions (list): List whose entries are reaction conditions for simulation. - global_observables (List[str]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. inert_list (list): List of possible inert species in the model inert_index_list (list): List of indices corresponding to the inert species present in the model. initialconds (dict): Key is the Cantera species. Value is the initial mol fraction. @@ -69,7 +67,6 @@ def __init__(self, observable_list: Optional[list] = None, sa_atol: float = 1e-6, sa_rtol: float = 1e-4, - global_observables: Optional[List[str]] = None ): self.t3 = t3 @@ -81,7 +78,6 @@ def __init__(self, self.observable_list = observable_list or list() self.sa_atol = sa_atol self.sa_rtol = sa_rtol - self.global_observables = global_observables # initialize other attributes self.sensitive_species = list() diff --git a/t3/simulate/cantera_constantUV.py b/t3/simulate/cantera_constantUV.py index 907b11c8..bffbed7a 100644 --- a/t3/simulate/cantera_constantUV.py +++ b/t3/simulate/cantera_constantUV.py @@ -30,7 +30,6 @@ class CanteraConstantUV(SimulateAdapter): observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. sa_atol (float, optional): The relative tolerance used when performing sensitivity analysis. - global_observables (Optional[List[str]]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. Attributes: all_data (list): List containing the following RMG GenericData objects grouped as a tuple: @@ -39,7 +38,6 @@ class CanteraConstantUV(SimulateAdapter): cantera_reactor_type (str): String specifying the type of Cantera reactor to use. cantera_simulation (ct.ReactorNet): Cantera reactor net object. conditions (list): List whose entries are reaction conditions for simulation. - global_observables (List[str]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. inert_list (list): List of possible inert species in the model inert_index_list (list): List of indices corresponding to the inert species present in the model. initialconds (dict): Key is the Cantera species. Value is the initial mol fraction. @@ -69,7 +67,6 @@ def __init__(self, observable_list: Optional[list] = None, sa_atol: float = 1e-6, sa_rtol: float = 1e-4, - global_observables: Optional[List[str]] = None ): self.t3 = t3 @@ -81,7 +78,6 @@ def __init__(self, self.observable_list = observable_list or list() self.sa_atol = sa_atol self.sa_rtol = sa_rtol - self.global_observables = global_observables # initialize other attributes self.sensitive_species = list() diff --git a/t3/simulate/factory.py b/t3/simulate/factory.py index e426a1b1..bbbe1907 100755 --- a/t3/simulate/factory.py +++ b/t3/simulate/factory.py @@ -40,7 +40,6 @@ def simulate_factory(simulate_method: str, observable_list: Optional[list] = None, sa_atol: float = 1e-6, sa_rtol: float = 1e-4, - global_observables: Optional[List[str]] = None, ) -> SimulateAdapter: """ A factory generating the simulate adapter corresponding to ``simulate_adapter``. @@ -57,7 +56,6 @@ def simulate_factory(simulate_method: str, observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. sa_rtol (float, optional): The relative tolerance used when performing sensitivity analysis. - global_observables (Optional[List[str]]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera. Raises: ValueError: If the provided simulate_method is not in the keys for the _registered_simulate_adapters dictionary. @@ -80,6 +78,5 @@ def simulate_factory(simulate_method: str, observable_list=observable_list, sa_atol=sa_atol, sa_rtol=sa_rtol, - global_observables=global_observables, ) return simulate_adapter_class diff --git a/t3/simulate/rmg_constantTP.py b/t3/simulate/rmg_constantTP.py index 6261afe8..0c187c59 100755 --- a/t3/simulate/rmg_constantTP.py +++ b/t3/simulate/rmg_constantTP.py @@ -43,11 +43,9 @@ class RMGConstantTP(SimulateAdapter): observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. sa_atol (float, optional): The relative tolerance used when performing sensitivity analysis. - global_observables (Optional[List[str]]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. Attributes: atol (float): The absolute tolerance used when integrating during an RMG iteration. - global_observables (List[str]): List of global observables ['IgD', 'ESR', 'SL'] used by Cantera adapters. logger (Logger): Instance of T3's Logger class. observable_list (list): Species used for SA. Entries are species labels as strings. Example: ['OH'] observable_species (list): Species object representations of the species used for SA. @@ -70,7 +68,6 @@ def __init__(self, observable_list: Optional[list] = None, sa_atol: float = 1e-6, sa_rtol: float = 1e-4, - global_observables: Optional[List[str]] = None, ): self.t3 = t3 @@ -85,10 +82,6 @@ def __init__(self, self.sa_atol = sa_atol self.sa_rtol = sa_rtol - # cantera argument not used by this adapter - self.global_observables = global_observables - - # initialize other attributes self.observable_species = list() self.rmg_model = None self.rmg_input_file = None From dbd660c5779cb37dc1d4d5defbac28f0119dd9cb Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 19 Jan 2024 14:39:50 +0200 Subject: [PATCH 05/40] Added get_o2_stoichiometry() to common --- t3/common.py | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/t3/common.py b/t3/common.py index fc4a47fa..933287bf 100644 --- a/t3/common.py +++ b/t3/common.py @@ -302,3 +302,40 @@ def get_parameter_from_header(header: str) -> Optional[str]: text.append(header[i]) return ''.join(text) + +def get_o2_stoichiometry(smiles: Optional[str] = None, + adjlist: Optional[str] = None, + inchi: Optional[str] = None, + ) -> float: + """ + Get the stoichiometry number of O2 for complete combustion of the ``fuel`` molecule. + + Args: + smiles (Optional[str]): A SMILES string for the fuel molecule. + adjlist (Optional[str]): An adjacency list string for the fuel molecule. + inchi (Optional[str]): An InChI string for the fuel molecule. + + Returns: + float: The stoichiometry of O2 for complete combustion. + """ + if smiles is None and adjlist is None and inchi is None: + raise ValueError('Must provide either a SMILES, an adjacency list, or an InChI string for the fuel molecule.') + if adjlist is None: + fuel = Species(smiles=smiles, inchi=inchi) + else: + fuel = Species().from_adjacency_list(adjlist) + c, h, n, o, other = 0, 0, 0, 0, 0 + for atom in fuel.molecule[0].atoms: + if atom.is_carbon(): + c += 1 + elif atom.is_hydrogen(): + h += 1 + elif atom.is_nitrogen(): + n += 1 + elif atom.is_oxygen(): + o += 1 + else: + other += 1 + if other: + raise ValueError(f'Cannot calculate O2 stoichiometry for {fuel.label} with {other} atoms which are not C/H/N/O.') + return 0.5 * (2 * c + 0.5 * h - o) From 1d10501288317b6b7cd478f8415e716444ae0d5e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 19 Jan 2024 14:40:07 +0200 Subject: [PATCH 06/40] Tests: get_o2_stoichiometry() --- tests/test_common.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/tests/test_common.py b/tests/test_common.py index 6d0bcec0..5caf1115 100644 --- a/tests/test_common.py +++ b/tests/test_common.py @@ -181,3 +181,18 @@ def test_get_parameter_from_header(): label = common.get_parameter_from_header('dln[ethane(1)]/dln[k8]: H(6)+ethane(1)=H2(12)+C2H5(5)') assert label == 'k8' + + +def test_get_o2_stoichiometry(): + """Test the get_o2_stoichiometry() function""" + assert common.get_o2_stoichiometry(smiles='C') == 2 # 1 CO2 + 2 H2O + assert common.get_o2_stoichiometry(adjlist="""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}""") == 2 + assert common.get_o2_stoichiometry(inchi='InChI=1S/CH4/h1H4') == 2 + assert common.get_o2_stoichiometry(smiles='CCCCC') == 8 # 5 CO2 + 6 H2O + assert common.get_o2_stoichiometry(smiles='CCCCCC') == 9.5 # 6 CO2 + 7 H2O + assert common.get_o2_stoichiometry(smiles='CCO') == 3 # 2 CO2 + 3 H2O - O + assert common.get_o2_stoichiometry(smiles='NCC') == 7.5 / 2 # 2 CO2 + 3.5 H2O From 456f12c97631b28d61dfb1106c2622de0d4e9b6e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 Jan 2024 10:43:49 +0200 Subject: [PATCH 07/40] Added 'role' to species in schema Also added descriptions to commented input --- examples/commented/input.yml | 6 +++++- t3/schema.py | 11 +++++++++++ 2 files changed, 16 insertions(+), 1 deletion(-) diff --git a/examples/commented/input.yml b/examples/commented/input.yml index a90a0446..2f6641b1 100644 --- a/examples/commented/input.yml +++ b/examples/commented/input.yml @@ -36,7 +36,7 @@ t3: adapter: RMGConstantTP # *required* (this is how SA is requested), can use any implemented simulation adapter atol: 1e-6 # optional, default: 1e-6 rtol: 1e-4 # optional, default: 1e-4 - global_observables: ['IgD', 'ESR', 'SL'] # optional, only implemented in the Cantera adapter, default: ``None`` + global_observables: ['IDT', 'ESR', 'SL'] # optional, only implemented in the Cantera adapter, default: ``None`` SA_threshold: 0.01 # optional, default: 0.01 pdep_SA_threshold: 0.001 # optional, used to determine wells and reactions (to be implemented) to calculate # thermo and rates for from a PES of a sensitive reaction, default: 0.001 @@ -93,6 +93,8 @@ rmg: reactive: true # optional, default: ``True`` xyz: [ethane.log] # each entry could be a string/dictionary XYZ format or a file path to parse the information from seed_all_rads: ['radical', 'alkoxyl', 'peroxyl'] # radical derivatives that will be added the RMG input file + role: 'fuel' # optional mark if this is a 'fuel', 'oxygen', or 'nitrogen' **instead** of specifying concentration, default: ``None`` + equivalence_ratios: [0.5, 1.0, 1.5] # optional, but must be given if the role is 'fuel', default: ``None`` - label: OH smiles: '[OH]' observable: true # optional, will be used as both SA and UA observable, default: ``False`` @@ -101,6 +103,7 @@ rmg: - label: O2 smiles: '[O][O]' concentration: 3.5 + role: 'oxygen' # optional mark if this is a 'fuel', 'oxygen', or 'nitrogen' **instead** of specifying concentration, default: ``None`` - label: N2 adjlist: | 1 N u0 p1 c0 {2,T} @@ -108,6 +111,7 @@ rmg: concentration: 3.5 * 3.76 constant: true # optional, only allowed to be ``True`` in liquid phase simulations, default: ``False`` balance: true # optional, only allowed to be ``True`` in gas phase simulations, default: ``False`` + role: 'nitrogen' # optional mark if this is a 'fuel', 'oxygen', or 'nitrogen' **instead** of specifying concentration, default: ``None`` - label: water smiles: O solvent: true # optional, only allowed to be ``True`` in liquid phase simulations, required for one species for liquid phase simulations, default: ``False`` diff --git a/t3/schema.py b/t3/schema.py index 9d9a6abc..9b6b0a38 100644 --- a/t3/schema.py +++ b/t3/schema.py @@ -216,6 +216,8 @@ class RMGSpecies(BaseModel): """ label: str concentration: Union[confloat(ge=0), Tuple[confloat(ge=0), confloat(ge=0)]] = 0 + equivalence_ratios: Optional[List[confloat(gt=0)]] = None + role: Optional[str] = None smiles: Optional[str] = None inchi: Optional[str] = None adjlist: Optional[str] = None @@ -241,6 +243,15 @@ def check_ranged_concentration_not_constant(cls, value, values): f"Got{label}: {values['concentration']}.") return value + @validator('role') + def check_species_role(cls, value): + """RMGSpecies.role validator""" + if value not in ['fuel', 'oxygen', 'nitrogen', None]: + raise ValueError(f'The species role must be either "fuel", "oxygen", or "nitrogen".\nGot: {value}') + if value == 'fuel' and value['equivalence_ratios'] is None: + raise ValueError(f'If the species role is "fuel", then the equivalence ratios must be specified.') + return value + @validator('concentration') def check_concentration_range_order(cls, value, values): """Make sure the concentration range is ordered from the smallest to the largest""" From 0675d18b373796f2f42201d84c0efa380bccd0ba Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 22 Jan 2024 09:49:46 +0200 Subject: [PATCH 08/40] Added determine_concentrations_by_equivalence_ratios() to common --- t3/common.py | 36 +++++++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/t3/common.py b/t3/common.py index 933287bf..997bc5ee 100644 --- a/t3/common.py +++ b/t3/common.py @@ -5,7 +5,7 @@ import datetime import os import string -from typing import Dict, Optional, Tuple, Union +from typing import Dict, List, Optional, Tuple, Union from rmgpy.species import Species @@ -303,6 +303,40 @@ def get_parameter_from_header(header: str) -> Optional[str]: return ''.join(text) +def determine_concentrations_by_equivalence_ratios(species: List[dict]): + """ + Determine species concentrations based on the equivalence ratios if given. + + Args: + species (list): Entries are species dictionaries following the schema format for RMG species. + + Returns: + dict: A species dictionary with the concentrations as a list (not a range). + """ + objects = {'fuel': None, 'oxygen': None, 'nitrogen': None} + for spc in species: + if spc['role'] == 'fuel': + objects['fuel'] = spc.copy() + elif spc['role'] == 'oxygen': + objects['oxygen'] = spc.copy() + elif spc['role'] == 'nitrogen': + objects['nitrogen'] = spc.copy() + if objects['fuel'] is None or 'equivalence_ratios' not in objects['fuel'] or objects['fuel']['equivalence_ratios'] is None: + return objects + if objects['fuel'] is not None and objects['oxygen'] is not None: + objects['fuel']['concentration'] = objects['fuel']['concentration'] or 1 + o2_stoichiometry = get_o2_stoichiometry(smiles=objects['fuel']['smiles'], + adjlist=objects['fuel']['adjlist'] if 'adjlist' in objects['fuel'].keys() else None, + inchi=objects['fuel']['inchi'] if 'inchi' in objects['fuel'].keys() else None + ) + objects['oxygen']['concentration'] = [eq_ratio * o2_stoichiometry for eq_ratio in objects['fuel']['equivalence_ratios']] + if objects['nitrogen'] is not None and not ('concentration' in objects['nitrogen'] + and isinstance(objects['nitrogen']['concentration'], list) + and len(objects['nitrogen']['concentration']) > 1): + objects['nitrogen']['concentration'] = [o2 * 3.76 for o2 in objects['oxygen']['concentration']] + return objects + + def get_o2_stoichiometry(smiles: Optional[str] = None, adjlist: Optional[str] = None, inchi: Optional[str] = None, From f50595e11d0f594d0f09ce0eec464e1319b97983 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 20 Jan 2024 17:32:19 +0200 Subject: [PATCH 09/40] Tests: determine_concentrations_by_equivalence_ratios() --- tests/test_common.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/tests/test_common.py b/tests/test_common.py index 5caf1115..6c83e8d1 100644 --- a/tests/test_common.py +++ b/tests/test_common.py @@ -183,6 +183,23 @@ def test_get_parameter_from_header(): assert label == 'k8' +def test_determine_concentrations_by_equivalence_ratios(): + """Test determining the concentrations of fuel/oxygen/nitrogen species using the equivalence ratio.""" + t3 = run_minimal(project_directory=os.path.join(TEST_DATA_BASE_PATH, 'determine_species')) + t3.rmg['species'] = [{'label': 'propane', 'smiles': 'CCC', 'adjlist': None, 'inchi': None, 'role': 'fuel', + 'equivalence_ratios': [0.5, 1.0, 1.5]}, + {'label': 'O2', 'smiles': '[O][O]', 'adjlist': None, 'inchi': None, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'adjlist': None, 'inchi': None, 'concentration': 0, 'role': 'nitrogen'}] + objects = common.determine_concentrations_by_equivalence_ratios(species=t3.rmg['species']) + assert objects['fuel']['label'] == 'propane' + assert objects['fuel']['role'] == 'fuel' + assert objects['fuel']['concentration'] == 1 + assert objects['oxygen']['label'] == 'O2' + assert objects['oxygen']['concentration'] == [2.5, 5.0, 7.5] + assert objects['nitrogen']['label'] == 'N2' + assert objects['nitrogen']['concentration'] == [2.5 * 3.76, 5.0 * 3.76, 7.5 * 3.76] + + def test_get_o2_stoichiometry(): """Test the get_o2_stoichiometry() function""" assert common.get_o2_stoichiometry(smiles='C') == 2 # 1 CO2 + 2 H2O From 1ea8b574f4528099702e5d7cf0169875d0e4d689 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 16 Apr 2024 21:40:09 +0300 Subject: [PATCH 10/40] Added update_species_concentrations() in main --- t3/main.py | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/t3/main.py b/t3/main.py index d30723f5..fa81e86c 100755 --- a/t3/main.py +++ b/t3/main.py @@ -49,8 +49,10 @@ PROJECTS_BASE_PATH, VALID_CHARS, delete_root_rmg_log, + determine_concentrations_by_equivalence_ratios, get_species_by_label, - time_lapse) + time_lapse, + ) from t3.logger import Logger from t3.runners.rmg_runner import rmg_runner from t3.schema import InputBase @@ -185,6 +187,7 @@ def __init__(self, self.rmg['database'] = auto_complete_rmg_libraries(database=self.rmg['database']) self.qm = self.schema['qm'] self.verbose = self.schema['verbose'] + self.update_species_concentrations() if clean_dir and os.path.isdir(self.project_directory): self.cleanup() @@ -1413,6 +1416,18 @@ def add_library_to_rmg_run(self, elif library_name in self.rmg['database'][library_type] and not exists_function(library_name): self.rmg['database'][library_type].pop(self.rmg['database'][library_type].index(library_name)) + def update_species_concentrations(self): + """ + Update the species concentrations based on species roles and equivalence ratios. + """ + objects = determine_concentrations_by_equivalence_ratios(species=self.rmg['species']) + for spc in self.rmg['species']: + if spc['role'] == 'fuel' and spc['concentration'] == 0 and objects['fuel'] is not None: + spc['concentration'] = objects['fuel']['concentration'] + elif (spc['role'] == 'oxygen' or (spc['role'] == 'nitrogen' and spc['concentration'] == 0)) \ + and objects[spc['role']] is not None: + spc['concentration'] = [min(objects[spc['role']]['concentration']), max(objects[spc['role']]['concentration'])] + def check_overtime(self) -> bool: """ Check that the timer hasn't run out. From d2ae8c37f1e581a16e09ee8b70e659da99c37612 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 20 Jan 2024 17:35:02 +0200 Subject: [PATCH 11/40] Tests: update_species_concentrations() --- tests/test_main.py | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/tests/test_main.py b/tests/test_main.py index 35e25d04..8a8e1492 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -1040,6 +1040,38 @@ def test_get_species_label_by_structure(): assert label_2 == 'CH2(S)' +def test_update_species_concentrations(): + """Test the update_species_concentrations() function""" + t3 = run_minimal(project_directory=os.path.join(DATA_BASE_PATH, 'minimal_data'), + iteration=1, + set_paths=True, + ) + t3.rmg['species'] = [{'label': 'propane', 'smiles': 'CCC', 'adjlist': None, 'inchi': None, 'role': 'fuel', + 'concentration': 0, 'equivalence_ratios': [0.5, 1.0, 1.5]}, + {'label': 'O2', 'smiles': '[O][O]', 'adjlist': None, 'inchi': None, 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'adjlist': None, 'inchi': None, 'concentration': 0, 'role': 'nitrogen'}] + t3.update_species_concentrations() + assert t3.rmg['species'][0]['label'] == 'propane' + assert t3.rmg['species'][0]['role'] == 'fuel' + assert t3.rmg['species'][0]['concentration'] == 1 + assert t3.rmg['species'][1]['label'] == 'O2' + assert t3.rmg['species'][1]['concentration'] == [2.5, 7.5] + assert t3.rmg['species'][2]['label'] == 'N2' + assert t3.rmg['species'][2]['concentration'] == [2.5 * 3.76, 7.5 * 3.76] + + t3.rmg['species'] = [{'label': 'propane', 'smiles': 'CCC', 'adjlist': None, 'inchi': None, 'role': 'fuel', + 'concentration': 0, 'equivalence_ratios': [0.5, 1.0, 1.5]}, + {'label': 'O2', 'smiles': '[O][O]', 'adjlist': None, 'inchi': None, 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'adjlist': None, 'inchi': None, 'concentration': [30, 50], 'role': 'nitrogen'}] + t3.update_species_concentrations() + assert t3.rmg['species'][0]['label'] == 'propane' + assert t3.rmg['species'][0]['concentration'] == 1 + assert t3.rmg['species'][1]['label'] == 'O2' + assert t3.rmg['species'][1]['concentration'] == [2.5, 7.5] + assert t3.rmg['species'][2]['label'] == 'N2' + assert t3.rmg['species'][2]['concentration'] == [30, 50] + + def test_check_overtime(): """Test checking overtime""" t3 = run_minimal(project_directory=os.path.join(TEST_DATA_BASE_PATH, 'minimal_data'), From 658f6c4f2653f0b8b107ecf1c8c62000e4686e65 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Wed, 14 Feb 2024 11:30:40 +0200 Subject: [PATCH 12/40] Added the Cantra IDT adapter --- t3/simulate/cantera_IDT.py | 913 +++++++++++++++++++++++++++++++++++++ 1 file changed, 913 insertions(+) create mode 100644 t3/simulate/cantera_IDT.py diff --git a/t3/simulate/cantera_IDT.py b/t3/simulate/cantera_IDT.py new file mode 100644 index 00000000..3bea6bf8 --- /dev/null +++ b/t3/simulate/cantera_IDT.py @@ -0,0 +1,913 @@ +""" +Cantera Simulator Adapter module for ignition delay time (IDT) calculations. +Used to run mechanism analysis with Cantera for IDT. +""" + +from typing import List, Optional, Tuple +import concurrent.futures as cf +import matplotlib.pyplot as plt +from matplotlib.ticker import ScalarFormatter +import os +import traceback + +import cantera as ct +import math +import numpy as np + +from arc.common import read_yaml_file, save_yaml_file + +from t3.common import determine_concentrations_by_equivalence_ratios, remove_numeric_parentheses +from t3.logger import Logger +from t3.simulate.adapter import SimulateAdapter +from t3.simulate.factory import register_simulate_adapter + + +DELTA_H = 0.1 # a +|- 0.1 kJ/mol perturbation +DELTA_K = 0.05 # a *|/ (1 + 5%) perturbation +R = 8.31446261815324 # J/(mol*K) +EA_UNIT_CONVERSION = {'J/mol': 1, 'kJ/mol': 1e+3, 'cal/mol': 4.184, 'kcal/mol': 4.184e+3} +P_UNIT_CONVERSION = {'bar': 1, 'atm': 1.01325, 'Pa': 1e-5} + + +class CanteraIDT(SimulateAdapter): + """ + CanteraIDT is an adapter for the abstract class SimulateAdapter that simulates ignition delay time. + + Args: + t3 (dict): The T3.t3 attribute, which is a dictionary containing the t3 block from the input yaml or API. + rmg (dict): The T3.rmg attribute, which is a dictionary containing the rmg block from the input yaml or API. + paths (dict): The T3.paths attribute, which is a dictionary containing relevant paths. + logger (Logger): Instance of T3's Logger class. + atol (float): The absolute tolerance used when integrating. + rtol (float): The relative tolerance used when integrating. + observable_list (Optional[list]): Species used for SA. Entries are species labels as strings. Example: ['OH'] + sa_atol (float, optional): The absolute tolerance used when performing sensitivity analysis. + sa_atol (float, optional): The relative tolerance used when performing sensitivity analysis. + + + Attributes: + atol (float): The absolute tolerance used when integrating. + cantera_simulation (ct.ReactorNet): Cantera reactor net object. + inert_list (list): List of possible inert species in the model + inert_index_list (list): List of indices corresponding to the inert species present in the model. + logger (Logger): Instance of T3's Logger class. + model (ct.Solution): Cantera solution object for the mechanism. + num_ct_reactions (int): Number of reactions in the model. + num_ct_species (int): Number of species in the model. + paths (dict): The T3.paths attribute, which is a dictionary containing relevant paths. + rmg (dict): The T3.rmg attribute, which is a dictionary containing the rmg block from the input yaml or API. + rtol (float): The relative tolerance used when integrating. + rxn_identifier_lookup (dict): Keys are reactions (str). Values are index in the model. + sa_atol (float): The absolute tolerance used when performing sensitivity analysis. + sa_rtol (float): The relative tolerance used when performing sensitivity analysis. + radical_label (str): The label of the prominent ignition radical: OH if present, else H (e.g., in hydrazine). + spc_identifier_lookup (dict): Keys are species (str). Values are index in the model. + t3 (dict): The T3.t3 attribute, which is a dictionary containing the t3 block from the input yaml or API. + """ + + def __init__(self, + t3: dict, + rmg: dict, + paths: dict, + logger: Logger, + atol: float = 1e-16, + rtol: float = 1e-8, + observable_list: Optional[list] = None, + sa_atol: float = 1e-6, + sa_rtol: float = 1e-4, + ): + self.t3 = t3 + self.rmg = rmg + self.paths = paths + self.logger = logger + self.atol = atol + self.rtol = rtol + self.sa_atol = sa_atol + self.sa_rtol = sa_rtol + + self.model = None + self.cantera_simulation = None + self.reactor_idt_dict = None + self.inert_list = ['He', 'Ne', 'Ar', 'Kr', 'Xe', 'N2'] + self.inert_index_list = list() + self.spc_identifier_lookup, self.rxn_identifier_lookup = dict(), dict() + self.num_ct_reactions = None + self.num_ct_species = None + self.T_list, self.P_list, self.reaction_time_list, self.species_names_without_indices = list(), list(), list(), list() + self.idt_sa_dict = dict() + + self.set_up() + self.radical_label = self.determine_radical_label() + + def set_up(self): + """ + Read in the Cantera input file and set up attributes. + """ + self.model = ct.Solution(infile=self.paths['cantera annotated']) + self.num_ct_reactions = len(self.model.reactions()) + self.num_ct_species = len(self.model.species()) + self.inert_index_list = [i for i, species in enumerate(self.model.species()) if species.name in self.inert_list] + self.spc_identifier_lookup = {spc.name: i for i, spc in enumerate(self.model.species())} + self.rxn_identifier_lookup = {rxn.equation: i for i, rxn in enumerate(self.model.reactions())} + self.species_names_without_indices = [remove_numeric_parentheses(self.model.species()[i].name) + for i in range(self.num_ct_species)] + + def simulate(self): + """ + Simulate the mechanism and compute ignition delay times. + """ + if self.logger is not None: + self.logger.info('Running a simulation using CanteraIDT...') + self.reactor_idt_dict = self.simulate_idt_for_all_reactors(save_yaml=True) + + def simulate_idt_for_all_reactors(self, + save_yaml: bool = True, + save_fig: bool = True, + energy: str = 'on', + max_idt: float = 1.0, + ) -> dict: + """ + Simulate an IdealGasReactor to find the IDT value for all working points with parallelization. + + Args: + save_yaml (bool, optional): Save the IDT dictionary to a YAML file. + save_fig (bool, optional): Whether to save the figures. + energy (str, optional): The energy mode to use. Options are 'off', 'on', 'off after ignition'. + max_idt (int, optional): Maximum IDT in seconds. + + Returns: + dict: The IDT dictionary. + """ + idt_dict = dict() + infile = self.paths['cantera annotated'] + equivalence_ratios, concentration_combinations = self.get_concentration_combinations() + reactor_idt_dict = dict() + for r, reactor in enumerate(self.rmg['reactors']): + T_list, P_list = get_t_and_p_lists(reactor) + if equivalence_ratios is not None and concentration_combinations is not None: + combinations = [ + (r, T, P, X, equivalence_ratios[idx], infile, save_fig, energy, max_idt) + for T in T_list + for P in P_list + for idx, X in enumerate(concentration_combinations) + ] + else: + X = {spc['label']: spc['concentration'] for spc in self.rmg['species'] if spc['concentration']} + phi = None if equivalence_ratios is None else equivalence_ratios[0] + combinations = [ + (r, T, P, X, phi, infile, save_fig, energy, max_idt) + for T in T_list for P in P_list + ] + results = list() + for args in combinations: + results.append(self.simulate_idt_for_a_point(*args)) + for i, (_, T, P, X, _, _, _, _, _) in enumerate(combinations): + if results[i] is not None: + if equivalence_ratios is not None: + eq_ratio = equivalence_ratios[i % len(equivalence_ratios)] + idt_dict.setdefault(eq_ratio, {}).setdefault(P, {})[T] = results[i] + else: + idt_dict.setdefault(0, {}).setdefault(P, {})[T] = results[i] + + if len(T_list) >= 3 and save_fig: + plot_idt_vs_temperature(idt_dict, figs_path=self.paths['figs'], reactor_index=r) + reactor_idt_dict[r] = idt_dict + if save_yaml: + save_yaml_file(os.path.join(self.paths['figs'], 'idt_dict.yaml'), reactor_idt_dict) + return reactor_idt_dict + + def simulate_idt_for_a_point(self, + r: int, + t: float, + p: float, + x: dict, + phi: Optional[float], + infile: str, + save_fig: bool = True, + energy: str = 'on', + max_idt: int = 1, + ) -> Optional[float]: + """ + Simulate an IdealGasReactor to find the IDT value for a specific working point. + + Args: + r (int): The reactor index. + t (float): Temperature in K. + p (float): Pressure in bar. + x (dict): Concentrations dictionary. + phi (Optional[float]): Equivalence ratio. + infile (str): The path to the Cantera input file. + save_fig (bool, optional): Save the figure. + energy (str, optional): The energy mode to use. Options are 'off', 'on', 'off after ignition'. + max_idt (int, optional): Maximum IDT in seconds. + + Returns: + Optional[float]: The IDT in seconds. + """ + fig_name = f'R{r}_{phi}_{p:.2f}_bar_{t:.2f}_K.png' if phi is not None else f'R{r}_{p:.2f}_bar_{t:.2f}_K.png' + model = ct.Solution(infile=infile) + model.TPX = t, p * 1e5, x + reactor = ct.IdealGasReactor(contents=model, energy=energy) + net = ct.ReactorNet([reactor]) + net.atol, net.rtol, net.atol_sensitivity, net.rtol_sensitivity = self.atol, self.rtol, self.sa_atol, self.sa_rtol + time_history = ct.SolutionArray(model, extra='t') + t_, counter = 0, 0 + while t_ < max_idt: + t_ = net.step() + time_history.append(reactor.thermo.state, t=t_) + if counter % 100 == 0: + concentrations = np.asarray([x[0] for x in time_history(self.radical_label).X], dtype=np.float32) + max_c_idx = np.argmax(concentrations) + if concentrations[max_c_idx] > concentrations[-1] * 1.2 \ + and len(concentrations) > max_c_idx * 1.1 \ + and time_history.t[-1] > time_history.t[max_c_idx] * 1.2: + break + counter += 1 + idt = compute_idt(time_history=time_history, + radical_label=self.radical_label, + figs_path=self.paths['figs'], + fig_name=fig_name if save_fig else None, + ) + return idt + + def determine_radical_label(self) -> str: + """ + Determine the label of the prominent ignition radical: OH if present, else H (e.g., in hydrazine). + + Returns: + str: The label of the prominent ignition radical. + """ + h, oh = None, None + for i, species in enumerate(self.species_names_without_indices): + if species.lower() == 'oh': + oh = self.model.species()[i].name + if species.lower() == 'h': + h = self.model.species()[i].name + if oh is not None: + break + return oh or h + + def get_cantera_species_label(self, rmg_label: str) -> Optional[str]: + """ + Determine the corresponding label in the Cantera model for an RMG input species. + + Returns: + Optional[str]: The label of the corresponding Cantera species. + """ + for i, label in enumerate(self.species_names_without_indices): + if label == rmg_label: + return self.model.species()[i].name + if label == remove_numeric_parentheses(rmg_label): + return self.model.species()[i].name + return None + + def get_concentration_combinations(self) -> Tuple[Optional[List[float]], Optional[List[dict]]]: + """ + Get concentration combinations according to the equivalence ratios of the fuel. + + Returns: Tuple[Optional[List[float]], Optional[List[dict]]] + - List[float]: List of equivalence ratios. + - List[dict]: List of dictionaries, each is a combination of concentrations for an IDT simulation. + """ + objects = determine_concentrations_by_equivalence_ratios(species=self.rmg['species']) + fuel_idx = None + for i, spc in enumerate(self.rmg['species']): + if 'role' in spc.keys() and spc['role'] == 'fuel': + fuel_idx = i + break + if fuel_idx is None: + return None, None + equivalence_ratios = self.rmg['species'][fuel_idx]['equivalence_ratios'] + concentration_combinations = list() + for i, _ in enumerate(equivalence_ratios): + concentration_dict = dict() + for spc in self.rmg['species']: + if spc['role'] is None: + cantera_label = self.get_cantera_species_label(spc['label']) + if cantera_label is not None and spc['concentration'] != 0: + concentration_dict[cantera_label] = spc['concentration'] + if spc['role'] == 'fuel': + cantera_label = self.get_cantera_species_label(spc['label']) + if cantera_label is not None: + concentration_dict[cantera_label] = objects['fuel']['concentration'] + elif spc['role'] in ['oxygen', 'nitrogen'] and len(objects[spc['role']]['concentration']) == len(equivalence_ratios): + cantera_label = self.get_cantera_species_label(spc['label']) + if cantera_label is not None: + concentration_dict[cantera_label] = objects[spc['role']]['concentration'][i] + concentration_combinations.append(concentration_dict) + return equivalence_ratios, concentration_combinations + + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: + """ + Obtain the SA coefficients for IDT using brute force. + + Args: + top_SA_species (int, optional): The number of top sensitive species to return. + top_SA_reactions (int, optional): The number of top sensitive reactions to return. + max_workers (int, optional): The maximal number of workers to use for parallel processing. + save_yaml (bool, optional): Save the SA dictionary to a YAML file. + + Returns: + sa_dict (Optional[dict]): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py + """ + if not self.reactor_idt_dict: + self.simulate() + sa_dict = {'thermo': {'IDT': dict()}, 'kinetics': {'IDT': dict()}} + tasks = [('thermo', i) for i in range(self.num_ct_species)] + \ + [('kinetics', i) for i in range(self.num_ct_reactions)] + with cf.ProcessPoolExecutor(max_workers=max_workers) as executor: + future_to_task = {executor.submit(worker, + task, + self.paths['cantera annotated'], + self.paths['SA'], + self.t3, + self.paths, + self.rmg, + self.logger, + max_idt=1.0, + ): task for task in tasks} + for future in cf.as_completed(future_to_task): + task = future_to_task[future] + try: + idt_dict = future.result() + sa_dict[task[0]]['IDT'][task[1]] = idt_dict + except Exception as e: + self.logger.error(f"Task {task} generated an exception:\n{e}\n{traceback.format_exc()}") + + idt_sa_dict = compute_idt_sa(reactor_idt_dict=self.reactor_idt_dict, + perturbed_idt_dict=sa_dict, + ) + self.idt_sa_dict = get_top_sa_coefficients(idt_sa_dict=idt_sa_dict, + top_species=top_SA_species, + top_reactions=top_SA_reactions) + if save_yaml: + save_yaml_file(path=self.paths['SA IDT dict'], content=idt_sa_dict) + save_yaml_file(path=self.paths['SA IDT dict top X'], content=self.idt_sa_dict) + return self.idt_sa_dict + + +def worker(task: tuple, + model_path: str, + work_dir: str, + t3: dict, + paths: dict, + rmg: dict, + logger: Logger, + max_idt: float = 1.0, + ) -> dict: + """ + Worker function to perturb a model parameter and run IDT calculation for SA computation. + + Args: + task (tuple): Tuple containing ('thermo', index) or ('kinetics', index). + model_path (str): Path to the Cantera input file. + work_dir (str): The path to the working directory. + t3 (dict): The T3.t3 attribute, which is a dictionary containing the t3 directives. + paths (dict): The T3.paths attribute, which is a dictionary containing relevant paths. + rmg (dict): The T3.rmg attribute, which is a dictionary containing the rmg block from the input yaml or API. + logger (Logger): Instance of T3's Logger class. + max_idt (float, optional): Maximum IDT in seconds. + + Returns: + dict: The IDT dictionary. + """ + if not isinstance(task, tuple) or len(task) != 2: + raise ValueError(f'Task must be a tuple of length 2, got: {task}') + perturbed_model_path = os.path.join(work_dir, f'{task[0]}_{task[1]}.yaml') + kind, index = task + try: + if kind == 'thermo': + success = perturb_enthalpy(original_path=model_path, + perturbed_path=perturbed_model_path, + species_index=index, + logger=logger, + ) + elif kind == 'kinetics': + success = perturb_reaction_rate_coefficient(original_path=model_path, + perturbed_path=perturbed_model_path, + reaction_index=index, + logger=logger, + ) + else: + raise ValueError(f'Unknown task type {kind}') + if success: + new_paths = {**paths, 'cantera annotated': perturbed_model_path} + ct_idt_adapter = CanteraIDT(t3=t3, paths=new_paths, rmg=rmg, logger=logger) + return ct_idt_adapter.simulate_idt_for_all_reactors(save_yaml=False, save_fig=False, energy='on', max_idt=max_idt) + else: + return dict() + finally: + os.remove(perturbed_model_path) if os.path.exists(perturbed_model_path) else None + + +def compute_idt(time_history: ct.SolutionArray, + radical_label: str, + figs_path: Optional[str] = None, + fig_name: Optional[str] = None, + ) -> Optional[float]: + """ + Finds the ignition point by approximating dT/dt as a first order forward difference + and then finds the point of maximum slope. + + Args: + time_history (ct.SolutionArray): Cantera solution array. + radical_label (str): The label of the prominent ignition radical. + figs_path (str): The path to the figures' directory. + fig_name (str): The name of the figure to save. + + Returns: + Optional[float]: The IDT in seconds. + + Todo: + - solve possible noise in dc/dt. ** add IDT(1000/T) figure. + """ + figs_path = os.path.join(figs_path, 'IDTs') + if not os.path.isdir(figs_path): + os.makedirs(figs_path, exist_ok=True) + times = time_history.t + concentration = np.asarray([x[0] for x in time_history(radical_label).X], dtype=np.float32) + if all(c == 0 for c in concentration): + return None + dc_dt = np.diff(concentration) / np.diff(times) + idt_index_dc_dt = np.argmax(dc_dt) + idt_index_c = np.argmax(concentration) + idt = float(times[idt_index_dc_dt]) + if idt_index_dc_dt > len(times) - 10 or idt < 1e-12 or max(concentration) < concentration[0] * 100: + return None + if figs_path is not None and fig_name is not None: + try: + plt.plot(times, concentration) + plt.plot(times[idt_index_dc_dt], concentration[idt_index_dc_dt], 'o') + plt.xlabel('Time (s)') + plt.ylabel(f'[{radical_label}]') + plt.title(f'IDT = {idt:.2e} s') + ax = plt.gca() + ax.xaxis.set_major_formatter(ScalarFormatter(useMathText=True)) + ax.xaxis.get_major_formatter().set_scientific(True) + if times[idt_index_c] > times[idt_index_dc_dt] * 2.5: + x_min = min(times[idt_index_dc_dt] * 0.8, times[np.argmax(concentration)] * 0.1) + x_max = max(times[idt_index_dc_dt] * 1.2, times[np.argmax(concentration)] * 1.5) + if times[idt_index_dc_dt] < x_max * 0.05: + x_min = 0 + else: + x_min, x_max = times[idt_index_dc_dt] * 0.8, times[idt_index_dc_dt] * 1.2 + plt.xlim(x_min, x_max) + plt.savefig(os.path.join(figs_path, fig_name)) + plt.close() + except (AttributeError, ValueError): + pass + return idt + + +def get_t_and_p_lists(reactor: dict, + num_t_points: int = 25, + ) -> Tuple[List[float], List[float]]: + """ + Get temperature and pressure lists for a single RMG reactor. + + Args: + reactor (dict): RMG reactor dictionary. + num_t_points (int, optional): Number of temperature points to consider. + + Returns: Tuple[List[float], List[float]] + - List[float]: List of temperatures. + - List[float]: List of pressures. + """ + if isinstance(reactor['T'], (int, float)): + T_list = [reactor['T']] + elif len(reactor['T']) == 2: + inverse_ts = np.linspace(1 / reactor['T'][1], + 1 / reactor['T'][0], num=min(int(abs(reactor['T'][1] - reactor['T'][0]) / 10), num_t_points)) + T_list = [1 / inverse_t for inverse_t in inverse_ts[::-1]] + else: + T_list = [float(t) for t in reactor['T']] + if isinstance(reactor['P'], (int, float)): + P_list = [reactor['P']] + elif len(reactor['P']) == 2: + base = 10 + log_p = np.linspace(math.log(reactor['P'][0], base), math.log(reactor['P'][1], base), num=3) # 3 pressures in log10 space + P_list = [base ** p for p in log_p] + else: + P_list = [float(p) for p in reactor['P']] + T_list = [float(t) for t in T_list] + P_list = [float(p) for p in P_list] + return T_list, P_list + + +def plot_idt_vs_temperature(idt_dict: dict, + figs_path: str, + reactor_index: int = 0, + exp_data: dict = None, + ) -> None: + """ + Plot IDT vs. 1000/T per phi and P condition combination. + If exp_data is provided, plot the experimental data as well and only consider phi and P values that appear in it. + + idt_dict[equivalence_ratios[i]][P][T] + + Args: + idt_dict (dict): A dictionary containing IDT values. + figs_path (str): The path to the figures' directory. + reactor_index (int, optional): The reactor index. + exp_data (dict): Experimental data in the same format as idt_dict, IDT units are in s. + """ + figs_path = os.path.join(figs_path, 'IDT_vs_T') + if not os.path.isdir(figs_path): + os.makedirs(figs_path) + for phi, phi_data in idt_dict.items(): + if exp_data is not None and phi not in exp_data: + continue + for p, phi_p_data in phi_data.items(): + if exp_data is not None and p not in exp_data[phi]: + continue + fig_name = f'R{reactor_index}_{phi}_{p:.2f}_bar.png' + try: + fig, ax = plt.subplots() + ax.set_xlabel('1000/T (1/K)') + ax.set_ylabel('IDT (s)') + ax.set_title(f'IDT vs. 1000/T, phi = {phi}, P = {p:.2f} bar') + ax.scatter([1000 / t for t in phi_p_data.keys()], phi_p_data.values(), label='simulation', color='blue', + marker='o', linestyle='-') + ax.set_yscale('log') + if exp_data is not None: + ax.scatter([1000 / t for t in exp_data[phi][p].keys()], [e * 1e-6 for e in exp_data[phi][p].values()], + label='experiment', color='orange', marker="D") + ax.set_yscale('log') + ax.legend(loc='lower right') + fig.savefig(os.path.join(figs_path, fig_name)) + except (AttributeError, ValueError): + pass + + +def perturb_enthalpy(original_path: str, + perturbed_path: str, + species_index: int, + logger: Optional[Logger] = None, + ) -> bool: + """ + Perturb the enthalpy of a single species in the model. + + Args: + original_path (str): Path to the original Cantera input file. + perturbed_path (str): Path to the perturbed Cantera input file. + species_index (int): The index of the species to perturb. + logger (Logger, optional): Instance of T3's Logger class. + + Returns: + bool: ``True`` if the perturbation was successful, ``False`` otherwise. + """ + content = read_yaml_file(original_path) + for i in range(len(content['species'])): + if i == species_index: + if content['species'][i]['thermo']['model'] != 'NASA7': + if logger is not None: + logger.warning(f"Species '{content['species'][i]['name']}' does not use the expected NASA " + f"polynomials format for thermo, not perturbing it.") + return False + content['species'][i]['thermo']['data'][0][5] += DELTA_H * 1e3 / R + if len(content['species'][i]['thermo']['data']) == 2: + content['species'][i]['thermo']['data'][1][5] += DELTA_H * 1e3 / R + break + save_yaml_file(perturbed_path, content) + return True + + +def perturb_reaction_rate_coefficient(original_path: str, + perturbed_path: str, + reaction_index: int, + logger: Optional[Logger] = None, + ) -> bool: + """ + Perturb the rate coefficient of a single reaction in the model by modifying the pre-exponential factor. + + Args: + original_path (str): Path to the original Cantera input file. + perturbed_path (str): Path to the perturbed Cantera input file. + reaction_index (int): The index of the reaction to perturb. + logger (Logger, optional): Instance of T3's Logger class. + + Returns: + bool: ``True`` if the perturbation was successful, ``False`` otherwise. + """ + content = read_yaml_file(original_path) + for i in range(len(content['reactions'])): + if i == reaction_index: + if 'rate-constant' in content['reactions'][i] and 'A' in content['reactions'][i]['rate-constant']: + # relevant for Arrhenius and three-body rate expressions + content['reactions'][i]['rate-constant']['A'] *= (1 + DELTA_K) + elif 'type' in content['reactions'][i] and content['reactions'][i]['type'] == 'falloff': + content['reactions'][i]['low-P-rate-constant']['A'] *= (1 + DELTA_K) + content['reactions'][i]['high-P-rate-constant']['A'] *= (1 + DELTA_K) + elif 'type' in content['reactions'][i] and content['reactions'][i]['type'] == 'pressure-dependent-Arrhenius': + for j in range(len(content['reactions'][i]['rate-constants'])): + content['reactions'][i]['rate-constants'][j]['A'] *= (1 + DELTA_K) + elif 'type' in content['reactions'][i] and content['reactions'][i]['type'] == 'Chebyshev': + content['reactions'][i]['data'][0][0] += math.log10(1 + DELTA_K) + else: + if logger is not None: + logger.warning(f"Reaction '{content['reactions'][i]['equation']}' does not use the expected " + f"Arrhenius rate expression, not perturbing it.") + return False + break + save_yaml_file(perturbed_path, content) + return True + + +def compute_idt_sa(reactor_idt_dict: dict, + perturbed_idt_dict: dict, + ) -> dict: + """ + Compute the sensitivity analysis coefficients for IDT. + for kinetics use: dln(IDT)/dln(k_i) = [k_i * d(IDT)] / [IDT * d(k_i)], dimensionless + for thermo use: dln(IDT)/d(H298) = d(IDT) / [IDT * d(H298)], units: mol/kJ + + Args: + reactor_idt_dict (dict): The IDT dictionary. + perturbed_idt_dict (dict): The perturbed IDT dictionary. + + Returns: + dict: The IDT SA dictionary structured as idt_sa_dict[kind]['IDT'][r][phi][p][t]. + """ + idt_sa_dict = dict() + for token in ['thermo', 'kinetics']: + idt_sa_dict[token] = {'IDT': dict()} + for r, reactor_idt_data in reactor_idt_dict.items(): + idt_sa_dict[token]['IDT'][r] = dict() + for phi, phi_data in reactor_idt_data.items(): + idt_sa_dict[token]['IDT'][r][phi] = dict() + for p, p_data in phi_data.items(): + idt_sa_dict[token]['IDT'][r][phi][p] = dict() + for t, idt in p_data.items(): + idt_sa_dict[token]['IDT'][r][phi][p][t] = dict() + if idt is None: + continue + for index, perturbed_idt_data in perturbed_idt_dict[token]['IDT'].items(): + perturbed_idt_value = perturbed_idt_data[r][phi][p][t] + if perturbed_idt_value is None: + continue + delta_idt = perturbed_idt_value - idt + if token == 'kinetics': + sa_coeff = delta_idt / (idt * DELTA_K) # [k_i * d(IDT)] / [IDT * d(k_i)]; k_i / d(k_i) = 1 / DELTA_K + elif token == 'thermo': + sa_coeff = delta_idt / (idt * DELTA_H) # d(IDT) / [IDT * d(H298)]; in mol/kJ + else: + raise ValueError(f'Unknown token: {token}') + idt_sa_dict[token]['IDT'][r][phi][p][t][index] = sa_coeff + return idt_sa_dict + + +def get_top_sa_coefficients(idt_sa_dict: dict, + top_species: int = 10, + top_reactions: int = 10, + ) -> dict: + """ + Get the top sensitivity coefficients for IDT based on absolute values. + + Args: + idt_sa_dict (dict): The IDT SA dictionary. + top_species (int, optional): The number of top sensitive species to return. + top_reactions (int, optional): The number of top sensitive reactions to return. + + Returns: + dict: The top sensitivity coefficients dictionary. + """ + top_sa_dict = dict() + for token in ['thermo', 'kinetics']: + n = top_species if token == 'thermo' else top_reactions + top_sa_dict[token] = {'IDT': dict()} + for r, reactor_idt_data in idt_sa_dict[token]['IDT'].items(): + top_sa_dict[token]['IDT'][r] = dict() + for phi, phi_data in reactor_idt_data.items(): + top_sa_dict[token]['IDT'][r][phi] = dict() + for p, p_data in phi_data.items(): + top_sa_dict[token]['IDT'][r][phi][p] = dict() + for t, idt_data in p_data.items(): + top_sa_dict[token]['IDT'][r][phi][p][t] = dict() + top_species_indices = sorted(idt_data, key=lambda x: abs(idt_data[x]), reverse=True)[:n] + for index in top_species_indices: + top_sa_dict[token]['IDT'][r][phi][p][t][index] = idt_data[index] + return top_sa_dict + + + + + + + +def get_h298(model: ct.Solution, species_index: int) -> float: + """ + Get the enthalpy of formation at 298 K for a species in kJ/mol. + + Args: + model (ct.Solution): Cantera solution object for the mechanism. + species_index (int): The index of the species. + + Returns: + float: The enthalpy of formation at 298 K in kJ/mol. + """ + model.TP = 298, 1e5 + return model.standard_enthalpies_RT[species_index] * ct.gas_constant * 298 / 1e6 # J/kmol to kJ/mol + + +def calculate_arrhenius_rate_coefficient(A: float, n: float, Ea: float, T: float, Ea_units: str) -> float: + """ + Calculate the Arrhenius rate coefficient. + + Args: + A (float): Pre-exponential factor. + n (float): Temperature exponent. + Ea (float): Activation energy in J/mol. + T (float): Temperature in Kelvin. + Ea_units (str): Units of the rate coefficient. + + Returns: + float: The rate coefficient at the specified temperature. + """ + if Ea_units not in EA_UNIT_CONVERSION: + raise ValueError(f"Unsupported Ea units: {Ea_units}") + return A * (T ** n) * math.exp(-1 * (Ea * EA_UNIT_CONVERSION[Ea_units]) / (R * T)) + + +def calculate_troe_rate_coefficient(reaction_data: dict, T: float, P: float, Ea_units: str) -> float: + """ + Calculate the Troe (or Lindemann) rate coefficient. + + Args: + reaction_data (dict): Dictionary containing reaction parameters (the Cantera YAML dict of a single reaction). + T (float): Temperature in Kelvin. + P (float): Pressure in bar. + Ea_units (str): Units of the activation energy. + + Returns: + float: The rate coefficient at the specified temperature and pressure. + """ + high_params = reaction_data['high-P-rate-constant'] + low_params = reaction_data['low-P-rate-constant'] + k0 = calculate_arrhenius_rate_coefficient(A=low_params['A'], n=low_params['b'], Ea=low_params['Ea'], T=T, Ea_units=Ea_units) + kinf = calculate_arrhenius_rate_coefficient(A=high_params['A'], n=high_params['b'], Ea=high_params['Ea'], T=T, Ea_units=Ea_units) + C = P / (R * T * 10) # bath gas concentration in mol/cm^3 + Pr = k0 * C / kinf + F = 1 + if 'Troe' in reaction_data: + troe_params = reaction_data['Troe'] + alpha = troe_params.get('A', 0.0) + T1, T2, T3 = troe_params.get('T1', 1e+30), troe_params.get('T2', 1e+30), troe_params.get('T3', 1e-30) + Fcent = (1 - alpha) * math.exp(-T / T3) + alpha * math.exp(-T / T1) + Fcent += math.exp(-T2 / T) if T2 != 0.0 else 0.0 + c = -0.4 - 0.67 * math.log10(Fcent) + n = 0.75 - 1.27 * math.log10(Fcent) + d = 0.14 + F = 10.0 ** (math.log10(Fcent) / (1 + ((math.log10(Pr) + c) / (n - d * (math.log10(Pr) + c))) ** 2)) + return kinf * (Pr / (1 + Pr)) * F + + +def calculate_plog_rate_coefficient(reaction_data: dict, T: float, P: float, Ea_units: str) -> float: + """ + Calculate the PLOG rate coefficient. + + Args: + reaction_data (dict): Dictionary containing reaction parameters (the Cantera YAML dict of a single reaction). + T (float): Temperature in Kelvin. + P (float): Pressure in bar. + Ea_units (str): Units of the activation energy. + + Returns: + float: The rate coefficient at the specified temperature and pressure. + """ + i, p_low, p_high = 0, 0.0, 0.0 + for i in range(len(reaction_data['rate-constants']) - 1): + p_low = get_pressure_from_cantera(reaction_data['rate-constants'][i]['P']) + p_high = get_pressure_from_cantera(reaction_data['rate-constants'][i + 1]['P']) + if p_low <= P <= p_high: + break + k_low = calculate_arrhenius_rate_coefficient(A=reaction_data['rate-constants'][i]['A'], + n=reaction_data['rate-constants'][i]['b'], + Ea=reaction_data['rate-constants'][i]['Ea'], + T=T, Ea_units=Ea_units) + k_high = calculate_arrhenius_rate_coefficient(A=reaction_data['rate-constants'][i + 1]['A'], + n=reaction_data['rate-constants'][i + 1]['b'], + Ea=reaction_data['rate-constants'][i + 1]['Ea'], + T=T, Ea_units=Ea_units) + if P == p_low: + return k_low + if P == p_high: + return k_high + return k_low * 10 ** (math.log10(P / p_low) / math.log10(p_high / p_low) * math.log10(k_high / k_low)) + + +def calculate_chebyshev_rate_coefficient(reaction_data: dict, T: float, P: float) -> float: + """ + Calculate the Chebyshev rate coefficient. + + Args: + reaction_data (dict): Dictionary containing reaction parameters (the Cantera YAML dict of a single reaction). + T (float): Temperature in Kelvin. + P (float): Pressure in bar. + + Returns: + float: The rate coefficient at the specified temperature and pressure. + """ + T_min, T_max = reaction_data['temperature-range'][0], reaction_data['temperature-range'][1] + P_min = get_pressure_from_cantera(reaction_data['pressure-range'][0]) + P_max = get_pressure_from_cantera(reaction_data['pressure-range'][1]) + Tr = (2.0 / T - 1.0 / T_min - 1.0 / T_max) / (1.0 / T_max - 1.0 / T_min) + Pr = (2.0 * math.log10(P) - math.log10(P_min) - math.log10(P_max)) / (math.log10(P_max) - math.log10(P_min)) + n_T = len(reaction_data['data']) + n_P = len(reaction_data['data'][0]) + k = 0 + for t in range(n_T): + for p in range(n_P): + k += reaction_data['data'][t][p] * chebyshev(t, Tr) * chebyshev(p, Pr) + return 10 ** k + + +def chebyshev(n: int, x: float) -> float: + """ + Calculate the Chebyshev polynomial of the first kind. + + Args: + n (int): Polynomial degree. + x (float): Value at which to evaluate the polynomial. + + Returns: + float: The interpolated Chebyshev polynomial value. + """ + if n == 0: + return 1 + if n == 1: + return x + t, t0, t1 = 0.0, 1, x + for i in range(1, n): + t = 2 * x * t1 - t0 + t0 = t1 + t1 = t + return t + + +def get_pressure_from_cantera(p: str) -> float: + """ + Get the pressure in bar from a Cantera pressure string. + + Args: + p (str): Cantera pressure string. + + Returns: + float: Pressure in bar. + """ + p_units = p.split()[1] + p_factor = P_UNIT_CONVERSION[p_units] + return float(p.split()[0]) * p_factor + + +def get_rate_coefficient(reaction_data, T: float, P: Optional[float] = 1, Ea_units: str = 'J/mol') -> float: + """ + Compute the rate coefficient based on the reaction type. + Supports Arrhenius, ThreeBody, and Falloff types. + + Args: + reaction_data (dict): Dictionary containing reaction parameters (the Cantera YAML dict of a single reaction). + T (float): Temperature in Kelvin. + P (float, optional): Pressure in bar (needed for some reaction types). + Ea_units (str): Units of the activation energy. + + Returns: + float: The rate coefficient at the specified temperature (and pressure if needed). + """ + rate_info = reaction_data.get('rate-constant', {}) + if ('A' in rate_info and 'b' in rate_info and 'Ea' in rate_info and len(rate_info) == 3) \ + or ('type' in reaction_data and reaction_data['type'] == 'three-body'): + return calculate_arrhenius_rate_coefficient(A=rate_info['A'], n=rate_info['b'], Ea=rate_info['Ea'], T=T, Ea_units=Ea_units) + elif "type" in reaction_data and reaction_data['type'] == 'falloff': + return calculate_troe_rate_coefficient(reaction_data, T, P, Ea_units) + elif 'type' in reaction_data and reaction_data['type'] == 'pressure-dependent-Arrhenius': + return calculate_plog_rate_coefficient(reaction_data, T, P, Ea_units) + elif 'type' in reaction_data and reaction_data['type'] == 'Chebyshev': + return calculate_chebyshev_rate_coefficient(reaction_data, T, P) + else: + raise ValueError("Unsupported reaction type or missing parameters.") + + +def get_Ea_units(path: str) -> str: + """ + Get the units of the activation energy from a Cantera YAML file. + + Args: + path (str): Path to the Cantera YAML file. + + Returns: + str: Units of the activation energy. + """ + content = read_yaml_file(path) + units = content.get('units', {}) + Ea_units = units.get('activation-energy', 'kcal/mol') + if Ea_units not in ['J/mol', 'kJ/mol', 'cal/mol', 'kcal/mol']: + raise ValueError(f"Unsupported Ea units: {Ea_units} read from file {path}") + return Ea_units + + +register_simulate_adapter("CanteraIDT", CanteraIDT) From 00384b3839e0ff786cd4a25b2d91083f19026ac6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 Jan 2024 10:38:15 +0200 Subject: [PATCH 13/40] Tests: Cantera IDT --- tests/data/models/eA_units.yaml | 85 + tests/data/sa_idt.yaml | 7978 ++ .../RMG/cantera/chem_annotated.yaml | 18217 +++++ .../RMG/cantera/chem_annotated.yaml | 6051 ++ .../RMG/cantera/chem_annotated.yaml | 5024 ++ .../RMG/cantera/chem_annotated.yaml | 62300 ++++++++++++++++ .../RMG/cantera/chem_annotated.yaml | 3033 + .../RMG/cantera/chem_annotated.yaml | 337 + .../test_cantera_IDT.py | 594 + 9 files changed, 103619 insertions(+) create mode 100644 tests/data/models/eA_units.yaml create mode 100644 tests/data/sa_idt.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_idt_test/iteration_0/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_idt_test/iteration_1/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_idt_test/iteration_2/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_idt_test/iteration_3/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_idt_test/iteration_4/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/data/cantera_simulator_test/iteration_0/RMG/cantera/chem_annotated.yaml create mode 100644 tests/test_simulate_adapters/test_cantera_IDT.py diff --git a/tests/data/models/eA_units.yaml b/tests/data/models/eA_units.yaml new file mode 100644 index 00000000..3446294f --- /dev/null +++ b/tests/data/models/eA_units.yaml @@ -0,0 +1,85 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Thu, 05 Oct 2023 14:11:31 +0300 + +units: {length: cm, time: s, quantity: mol, activation-energy: J/mol} + + +reactions: + +# Arrhenius +- equation: H(3) + H3N2(6) <=> H2(4) + H2N2(7) # Reaction 10 + rate-constant: {A: 7476.0, b: 2.796, Ea: 4.684} + note: |- + Reaction index: Chemkin #10; RMG #322 + Library reaction: primaryNitrogenLibrary + Flux pairs: H3N2(6), H2N2(7); H(3), H2(4); + + +# Troe +- equation: NH2(5) + NH2(5) (+M) <=> H4N2(1) (+M) # Reaction 3 + type: falloff + low-P-rate-constant: {A: 1.6e+34, b: -5.49, Ea: 1.987} + high-P-rate-constant: {A: 5.6e+14, b: -0.414, Ea: 0.066} + Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {N2(2): 1.0, Ar: 0.5, ammonia(9): 2.93} + note: |- + Reaction index: Chemkin #3; RMG #125 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(5), H4N2(1); NH2(5), H4N2(1); + Reaction library: 'primaryNitrogenLibrary' + + +# Lindemann +- equation: H4N2(1) (+M) <=> H(3) + H3N2(6) (+M) # Reaction 5 + type: falloff + low-P-rate-constant: {A: 1.95e+47, b: -8.5, Ea: 82.384} + high-P-rate-constant: {A: 5.69e+14, b: -0.28, Ea: 81.034} + note: |- + Reaction index: Chemkin #5; RMG #126 + Library reaction: primaryNitrogenLibrary + Flux pairs: H4N2(1), H(3); H4N2(1), H3N2(6); + Reaction library: 'primaryNitrogenLibrary' + + +# 3rd body +- equation: NH2(5) + NH2(5) + M <=> H2(4) + H2N2(7) + M # Reaction 7 + type: three-body + rate-constant: {A: 1.74e+08, b: 1.02, Ea: 11.784} + note: |- + Reaction index: Chemkin #7; RMG #187 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(5), H2N2(7); NH2(5), H2(4); + + +# PLOG +- equation: NH2(5) + NH2(5) <=> H(3) + H3N2(6) # Reaction 6 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 9.2e+11, b: -0.01, Ea: 10.014} + - {P: 1.0 atm, A: 1.2e+12, b: -0.03, Ea: 10.084} + - {P: 10.0 atm, A: 4.7e+12, b: -0.2, Ea: 10.62} + note: |- + Reaction index: Chemkin #6; RMG #473 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2(5), H3N2(6); NH2(5), H(3); + + +# Chebyshev +- equation: H4N2(1) <=> H2(4) + H2N2(7) # Reaction 11 + type: Chebyshev + temperature-range: [340.0, 2500.0] + pressure-range: [0.007 atm, 29.608 atm] + data: + - [-6.823, 0.2943, -0.07467, 0.02156] + - [13.96, 0.4017, -0.06942, 0.01479] + - [-0.4696, 0.1761, -6.242e-03, 4.085e-04] + - [-0.2516, 0.04881, 9.199e-03, -8.436e-04] + - [-0.116, 5.018e-03, 5.064e-03, -3.472e-05] + - [-0.04623, -2.717e-03, 1.152e-03, 8.955e-06] + note: |- + Reaction index: Chemkin #11; RMG #1723 + PDep reaction: PDepNetwork #24 + Flux pairs: H4N2(1), H2(4); H4N2(1), H2N2(7); + diff --git a/tests/data/sa_idt.yaml b/tests/data/sa_idt.yaml new file mode 100644 index 00000000..5954125b --- /dev/null +++ b/tests/data/sa_idt.yaml @@ -0,0 +1,7978 @@ +kinetics: + IDT: + 0: + 1.0: + 10.0: + 820.5128205128206: + 0: 3.845971568076569e-07 + 1: 2.5870539529161925e-07 + 2: 0.0 + 3: 0.0 + 4: -1.194412741286216e-07 + 5: 4.1300192207339497e-07 + 6: -3.928031092065438e-08 + 7: 1.6454948658104874e-07 + 8: 4.6073377070792344e-07 + 9: 2.0792672211562297e-07 + 10: 1.2050438092010993e-07 + 11: 4.375964011802845e-07 + 12: 4.076019549568237e-07 + 13: 0.07391125154021669 + 14: -0.03726010109416115 + 15: -1.059560681387252e-06 + 16: 7.350731094207144e-06 + 17: 5.475413932304184e-07 + 18: 0.0 + 19: 0.0 + 20: -5.636522167471382e-05 + 21: -6.48867217554673e-06 + 22: -0.34772633557931926 + 23: 0.00013122521423157373 + 24: 0.0016436679295337134 + 25: 6.065009181935872e-05 + 26: 0.006685298645745742 + 27: 0.004935614910063586 + 28: 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0.0005997343637554963 + 21: -0.0008580228862978956 + 22: 0.00026087226174994414 + 23: -0.0006324800808102298 + 24: -0.00019089211769256464 + 25: 0.0 + 26: 7.700495207146566e-05 + 27: -0.000269776330965628 + 28: 5.826854755044431e-05 + 29: -0.000210330354224247 + 30: 0.00043785713949390925 + 2000.0: + 0: 0.0 + 1: 0.0 + 2: 0.0 + 3: 0.0056417741975125545 + 4: -0.006821261336671581 + 5: 0.01210001530866201 + 6: -0.003575609137733701 + 7: 0.0 + 8: -0.0004906129857460915 + 9: 0.00021025782798741893 + 10: 0.0012149600916090855 + 11: 0.003058814430615631 + 12: 0.0007494059798529375 + 13: -0.0008277880934085449 + 14: 1.8691892314823713e-05 + 15: -0.00013483993845229397 + 16: 5.081858935360687e-05 + 17: 0.0004732974721062835 + 18: -0.027582072400766624 + 19: 0.01896165943937473 + 20: 0.0001829591561262035 + 21: -0.0005801596074498528 + 22: -0.0004676580418639132 + 23: -0.0006528884395166922 + 24: -0.001310798627769729 + 25: 0.0 + 26: -0.0007658203545624228 + 27: -0.0008972909873407294 + 28: 0.0005771563391599941 + 29: 3.786572912628957e-05 + 30: 6.510052796643813e-05 diff --git a/tests/test_simulate_adapters/data/cantera_idt_test/iteration_0/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_0/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..472dad36 --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_0/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,18217 @@ +cantera-version: 2.6.0 +date: Wed, 10 Jan 2024 23:56:51 +0200 +elements: +- atomic-weight: 13.003 + symbol: Ci +- atomic-weight: 2.014 + symbol: D +- atomic-weight: 17.999 + symbol: Oi +- atomic-weight: 3.016 + symbol: T +- atomic-weight: 195.083 + symbol: X +generator: ck2yaml +input-files: +- chem_annotated.inp +- tran.dat +phases: +- elements: + - H + - D + - T + - C + - Ci + - O + - Oi + - N + - Ne + - Ar + - He + - Si + - S + - F + - Cl + - Br + - I + - X + kinetics: gas + name: gas + species: + - Ar + - Ne + - NH3(1) + - N2(2) + - O2(3) + - H2(4) + - H(5) + - N(6) + - NH(7) + - NH2(8) + - NNH(9) + - N2H2(10) + - H2NN(11) + - N2H3(12) + - N2H4(13) + - NO(14) + - HNO(15) + - HON(16) + - H2NO(17) + - HNOH(18) + - NH2OH(19) + - N2O(20) + - NO2(21) + - HONO(22) + - HNO2(23) + - NO3(24) + - HONO2(25) + - He(26) + - OH(27) + - O(28) + - H2O(29) + - HO2(30) + - H2O2(31) + - O3(32) + - NH(S)(80) + - NH2NO(81) + - ONONO2(83) + - N2H3O(84) + - N2O4(85) + - N2O3(88) + - H2NNO2(99) + - H2NONO(100) + - HNO(T)(118) + - NH2OOH(134) + - HONHOO(136) + - HNOO(137) + - HONHO(221) + - O1O[N]1(226) + - '[O]N[O](227)' + - N[N]O(233) + - O[N]O(236) + - NO[O](250) + - NNO[O](257) + - N2O2(392) + - H2N2O2(395) + - '[NH]OO(448)' + - O1ON1(630) + state: + P: 1 atm + T: 300.0 + thermo: ideal-gas + transport: mixture-averaged +reactions: +- efficiencies: + Ar: 0.0 + H(5): 0.0 + H2(4): 0.0 + H2O(29): 14.3 + He(26): 0.0 + N2(2): 0.0 + O2(3): 0.0 + equation: H(5) + H(5) + M <=> H2(4) + M + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2(4); H(5), H2(4); + rate-constant: + A: 7.0e+17 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: O2(3) + H(5) + H(5) <=> O2(3) + H2(4) + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), H2(4); H(5), H2(4); + rate-constant: + A: 8.8e+22 + Ea: 0.8 + b: -1.835 +- equation: Ar + H2(4) <=> Ar + H(5) + H(5) + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(5); Ar, Ar; Ar, H(5); + rate-constant: + A: 5.84e+18 + Ea: 104.38 + b: -1.1 +- equation: He(26) + H2(4) <=> He(26) + H(5) + H(5) + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(5); He(26), He(26); He(26), H(5); + rate-constant: + A: 5.84e+18 + Ea: 104.38 + b: -1.1 +- equation: H(5) + H(5) + H2(4) <=> H2(4) + H2(4) + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H2(4); H(5), H2(4); H(5), H2(4); + rate-constant: + A: 1.0e+17 + Ea: 0.0 + b: -0.6 +- equation: N2(2) + H(5) + H(5) <=> N2(2) + H2(4) + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2(2), N2(2); H(5), H2(4); H(5), H2(4); + rate-constant: + A: 5.4e+18 + Ea: 0.0 + b: -1.3 +- equation: H(5) + H(5) + H(5) <=> H(5) + H2(4) + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2(4); H(5), H(5); H(5), H(5); + rate-constant: + A: 3200000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(3) + H(5) + H(5) <=> OH(27) + OH(27) + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(27); H(5), OH(27); H(5), OH(27); + rate-constant: + A: 4.0e+22 + Ea: 0.8 + b: -1.835 +- efficiencies: + Ar: 0.75 + H2(4): 2.5 + H2O(29): 5.0 + He(26): 0.75 + O2(3): 0.0 + equation: O(28) + H(5) + M <=> OH(27) + M + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(28), OH(27); H(5), OH(27); + rate-constant: + A: 6.75e+18 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: O(28) + O2(3) + H(5) <=> O2(3) + OH(27) + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), OH(27); O(28), OH(27); + rate-constant: + A: 7.35e+22 + Ea: 0.8 + b: -1.835 +- efficiencies: + H2(4): 3.0 + H2O(29): 0.0 + He(26): 1.1 + N2(2): 2.0 + O2(3): 0.0 + equation: H2O(29) + M <=> H(5) + OH(27) + M + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(29), H(5); H2O(29), OH(27); + rate-constant: + A: 6.06e+27 + Ea: 120.77 + b: -3.312 + type: three-body +- equation: H2O(29) + H2O(29) <=> H(5) + OH(27) + H2O(29) + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(29), H2O(29); H2O(29), H(5); H2O(29), OH(27); + rate-constant: + A: 1.0e+26 + Ea: 120.16 + b: -2.44 +- equation: O2(3) + H(5) + OH(27) <=> O2(3) + H2O(29) + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(3), O2(3); H(5), H2O(29); OH(27), H2O(29); + rate-constant: + A: 2.56e+22 + Ea: 0.8 + b: -1.835 +- Troe: + A: 0.0 + T1: 1.0e-10 + T2: 1.0e+30 + T3: 1750.0 + efficiencies: + Ar: 0.72 + H2(4): 1.5 + H2O(29): 16.6 + He(26): 0.57 + equation: O2(3) + H(5) (+M) <=> HO2(30) (+M) + high-P-rate-constant: + A: 4660000000000.0 + Ea: 0.0 + b: 0.44 + low-P-rate-constant: + A: 1.225e+19 + Ea: 0.0 + b: -1.2 + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(30); H(5), HO2(30); + type: falloff +- equation: O2(3) + H(5) <=> O(28) + OH(27) + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(27); H(5), O(28); + rate-constant: + A: 104000000000000.0 + Ea: 15.286 + b: 0.0 +- equation: OH(27) + OH(27) <=> O(28) + H2O(29) + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(27), H2O(29); OH(27), O(28); + rate-constant: + A: 2668000.0 + Ea: -1.647 + b: 1.82 +- equation: OH(27) + HO2(30) <=> O2(3) + H2O(29) + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), O2(3); OH(27), H2O(29); + rate-constant: + A: 2140000.0 + Ea: 2.18 + b: 1.65 +- efficiencies: + Ar: 0.0 + H2O(29): 5.0 + He(26): 0.0 + N(6): 2.0 + N2(2): 2.0 + NO(14): 2.0 + O(28): 28.8 + O2(3): 8.0 + O3(32): 8.0 + equation: O(28) + O(28) + M <=> O2(3) + M + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(28), O2(3); O(28), O2(3); + rate-constant: + A: 1.0e+17 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: Ar + O(28) + O(28) <=> Ar + O2(3) + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: primaryH2O2 + Flux pairs: O(28), O2(3); Ar, Ar; O(28), Ar; + rate-constant: + A: 18860000000000.0 + Ea: -1.788 + b: 0.0 +- equation: He(26) + O(28) + O(28) <=> He(26) + O2(3) + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: primaryH2O2 + Flux pairs: O(28), O2(3); He(26), He(26); O(28), He(26); + rate-constant: + A: 18860000000000.0 + Ea: -1.788 + b: 0.0 +- equation: O(28) + H2O(29) <=> H(5) + HO2(30) + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(29), HO2(30); O(28), H(5); + rate-constant: + A: 220000000.0 + Ea: 61.6 + b: 2.0 +- equation: OH(27) + H2O(29) <=> HO2(30) + H2(4) + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(29), HO2(30); OH(27), H2(4); + rate-constant: + A: 7900000000.0 + Ea: 71.7 + b: 0.43 +- Troe: + A: 0.42 + T1: 1.0e+30 + T3: 1.0e+30 + efficiencies: + H2(4): 3.7 + H2O(29): 7.5 + H2O2(31): 7.7 + He(26): 0.65 + N2(2): 1.5 + O2(3): 1.2 + equation: H2O2(31) (+M) <=> OH(27) + OH(27) (+M) + high-P-rate-constant: + A: 2000000000000.0 + Ea: 48.75 + b: 0.9 + low-P-rate-constant: + A: 2.49e+24 + Ea: 48.75 + b: -2.3 + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(31), OH(27); H2O2(31), OH(27); + type: falloff +- equation: H(5) + H2O2(31) <=> HO2(30) + H2(4) + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(31), HO2(30); H(5), H2(4); + rate-constant: + A: 5020000.0 + Ea: 4.3 + b: 2.07 +- equation: H(5) + H2O2(31) <=> OH(27) + H2O(29) + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(31), H2O(29); H(5), OH(27); + rate-constant: + A: 20300000.0 + Ea: 2.62 + b: 2.02 +- equation: O(28) + H2O2(31) <=> OH(27) + HO2(30) + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(31), HO2(30); O(28), OH(27); + rate-constant: + A: 9550000.0 + Ea: 3.97 + b: 2.0 +- duplicate: true + equation: OH(27) + H2O2(31) <=> HO2(30) + H2O(29) + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: primaryH2O2 + rate-constant: + A: 1740000000000.0 + Ea: 0.318 + b: 0.0 +- duplicate: true + equation: OH(27) + H2O2(31) <=> HO2(30) + H2O(29) + note: |- + Reaction index: Chemkin #28; RMG #27 + Library reaction: primaryH2O2 + rate-constant: + A: 75900000000000.0 + Ea: 7.269 + b: 0.0 +- equation: O(28) + H2(4) <=> H(5) + OH(27) + note: |- + Reaction index: Chemkin #29; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(28), OH(27); H2(4), H(5); + rate-constant: + A: 50800.0 + Ea: 6.292 + b: 2.67 +- equation: OH(27) + H2(4) <=> H(5) + H2O(29) + note: |- + Reaction index: Chemkin #30; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(27), H2O(29); H2(4), H(5); + rate-constant: + A: 214000000.0 + Ea: 3.45 + b: 1.52 +- equation: O(28) + HO2(30) <=> O2(3) + OH(27) + note: |- + Reaction index: Chemkin #31; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), O2(3); O(28), OH(27); + rate-constant: + A: 28500000000.0 + Ea: -0.724 + b: 1.0 +- equation: H(5) + HO2(30) <=> OH(27) + OH(27) + note: |- + Reaction index: Chemkin #32; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), OH(27); H(5), OH(27); + rate-constant: + A: 70790000000000.0 + Ea: 0.295 + b: 0.0 +- equation: O2(3) + H2(4) <=> H(5) + HO2(30) + note: |- + Reaction index: Chemkin #33; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(30); H2(4), H(5); + rate-constant: + A: 740000.0 + Ea: 53.5 + b: 2.43 +- equation: HO2(30) + HO2(30) <=> O2(3) + H2O2(31) + note: |- + Reaction index: Chemkin #34; RMG #33 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), H2O2(31); HO2(30), O2(3); + rate-constant: + A: 0.0193 + Ea: -9.857 + b: 4.12 +- equation: HO2(30) + HO2(30) <=> O3(32) + H2O(29) + note: |- + Reaction index: Chemkin #35; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), O3(32); HO2(30), H2O(29); + rate-constant: + A: 100.0 + Ea: 0.0 + b: 0.0 +- efficiencies: + Ar: 0.0 + He(26): 0.0 + O(28): 4.0 + O2(3): 0.95 + O3(32): 2.5 + equation: O(28) + O2(3) + M <=> O3(32) + M + note: |- + Reaction index: Chemkin #36; RMG #35 + Library reaction: primaryH2O2 + Flux pairs: O(28), O3(32); O2(3), O3(32); + rate-constant: + A: 6.53e+17 + Ea: 0.0 + b: -1.5 + type: three-body +- duplicate: true + equation: Ar + O(28) + O2(3) <=> Ar + O3(32) + note: |- + Reaction index: Chemkin #37; RMG #36 + Library reaction: primaryH2O2 + rate-constant: + A: 4.29e+17 + Ea: 0.0 + b: -1.5 +- duplicate: true + equation: Ar + O(28) + O2(3) <=> Ar + O3(32) + note: |- + Reaction index: Chemkin #38; RMG #36 + Library reaction: primaryH2O2 + rate-constant: + A: 5.1e+21 + Ea: 0.0 + b: -3.2 +- duplicate: true + equation: He(26) + O(28) + O2(3) <=> He(26) + O3(32) + note: |- + Reaction index: Chemkin #39; RMG #37 + Library reaction: primaryH2O2 + rate-constant: + A: 4.29e+17 + Ea: 0.0 + b: -1.5 +- duplicate: true + equation: He(26) + O(28) + O2(3) <=> He(26) + O3(32) + note: |- + Reaction index: Chemkin #40; RMG #37 + Library reaction: primaryH2O2 + rate-constant: + A: 5.1e+21 + Ea: 0.0 + b: -3.2 +- equation: O(28) + O3(32) <=> O2(3) + O2(3) + note: |- + Reaction index: Chemkin #41; RMG #38 + Library reaction: primaryH2O2 + Flux pairs: O3(32), O2(3); O(28), O2(3); + rate-constant: + A: 4820000000000.0 + Ea: 4.094 + b: 0.0 +- equation: O3(32) + H(5) <=> O2(3) + OH(27) + note: |- + Reaction index: Chemkin #42; RMG #39 + Library reaction: primaryH2O2 + Flux pairs: O3(32), O2(3); H(5), OH(27); + rate-constant: + A: 84300000000000.0 + Ea: 0.934 + b: 0.0 +- equation: O3(32) + H(5) <=> O(28) + HO2(30) + note: |- + Reaction index: Chemkin #43; RMG #40 + Library reaction: primaryH2O2 + Flux pairs: O3(32), HO2(30); H(5), O(28); + rate-constant: + A: 100.0 + Ea: 0.0 + b: 0.0 +- equation: O3(32) + OH(27) <=> O2(3) + HO2(30) + note: |- + Reaction index: Chemkin #44; RMG #41 + Library reaction: primaryH2O2 + Flux pairs: O3(32), HO2(30); OH(27), O2(3); + rate-constant: + A: 1000000000000.0 + Ea: 1.87 + b: 0.0 +- equation: O3(32) + HO2(30) <=> O2(3) + O2(3) + OH(27) + note: |- + Reaction index: Chemkin #45; RMG #42 + Library reaction: primaryH2O2 + Flux pairs: O3(32), O2(3); HO2(30), OH(27); HO2(30), O2(3); + rate-constant: + A: 0.000585 + Ea: -1.377 + b: 4.57 +- equation: O3(32) + H2(4) <=> OH(27) + HO2(30) + note: |- + Reaction index: Chemkin #46; RMG #43 + Library reaction: primaryH2O2 + Flux pairs: O3(32), HO2(30); H2(4), OH(27); + rate-constant: + A: 60000000000.0 + Ea: 20.0 + b: 0.0 +- equation: O2(3) + H2(4) <=> OH(27) + OH(27) + note: |- + Reaction index: Chemkin #47; RMG #44 + Library reaction: primaryH2O2 + Flux pairs: O2(3), OH(27); H2(4), OH(27); + rate-constant: + A: 2040000000000.0 + Ea: 69.155 + b: 0.44 +- equation: O2(3) + H2(4) <=> O(28) + H2O(29) + note: |- + Reaction index: Chemkin #48; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(3), H2O(29); H2(4), O(28); + rate-constant: + A: 30000000000000.0 + Ea: 69.545 + b: 0.0 +- equation: O2(3) + O2(3) + H2(4) <=> HO2(30) + HO2(30) + note: |- + Reaction index: Chemkin #49; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(3), HO2(30); H2(4), HO2(30); O2(3), HO2(30); + rate-constant: + A: 2.0e+17 + Ea: 25.83 + b: 0.0 +- equation: O(28) + OH(27) + M <=> HO2(30) + M + note: |- + Reaction index: Chemkin #50; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O(28), HO2(30); OH(27), HO2(30); + rate-constant: + A: 1000000000000000.0 + Ea: 0.0 + b: 0.0 + type: three-body +- equation: H(5) + HO2(30) + M <=> H2O2(31) + M + note: |- + Reaction index: Chemkin #51; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: H(5), H2O2(31); HO2(30), H2O2(31); + rate-constant: + A: 600000000000000.0 + Ea: -0.27 + b: 1.25 + type: three-body +- equation: O(28) + H2O2(31) <=> O2(3) + H2O(29) + note: |- + Reaction index: Chemkin #52; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H2O2(31), O2(3); O(28), H2O(29); + rate-constant: + A: 843000000000.0 + Ea: 3.97 + b: 0.0 +- equation: HO2(30) + HO2(30) <=> O2(3) + OH(27) + OH(27) + note: |- + Reaction index: Chemkin #53; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: HO2(30), O2(3); HO2(30), OH(27); HO2(30), OH(27); + rate-constant: + A: 6.41e+17 + Ea: 16.971 + b: -1.54 +- efficiencies: + H2O(29): 16.25 + equation: N2(2) + M <=> N(6) + N(6) + M + note: |- + Reaction index: Chemkin #54; RMG #505 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2(2), N(6); N2(2), N(6); + rate-constant: + A: 1.89e+18 + Ea: 224.95 + b: -0.8 + type: three-body +- equation: N(6) + NH(7) <=> N2(2) + H(5) + note: |- + Reaction index: Chemkin #55; RMG #171 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(7), N2(2); N(6), H(5); + rate-constant: + A: 641000000000.0 + Ea: 0.018 + b: 0.51 +- efficiencies: + N(6): 0.0 + equation: NH(7) + M <=> N(6) + H(5) + M + note: |- + Reaction index: Chemkin #56; RMG #181 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(7), N(6); NH(7), H(5); + rate-constant: + A: 265000000000000.0 + Ea: 75.5 + b: 0.0 + type: three-body +- equation: N(6) + NH(7) <=> N(6) + N(6) + H(5) + note: |- + Reaction index: Chemkin #57; RMG #182 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(7), N(6); N(6), H(5); N(6), N(6); + rate-constant: + A: 775000000000000.0 + Ea: 54.159 + b: -0.2 +- equation: N(6) + HO2(30) <=> O2(3) + NH(7) + note: |- + Reaction index: Chemkin #58; RMG #396 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), O2(3); N(6), NH(7); + rate-constant: + A: 27.7894 + Ea: 1.313 + b: 3.472 +- equation: HO2(30) + NH(7) <=> N(6) + H2O2(31) + note: |- + Reaction index: Chemkin #59; RMG #397 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2O2(31); NH(7), N(6); + rate-constant: + A: 0.211726 + Ea: 3.695 + b: 4.021 +- equation: H(5) + NH(7) <=> N(6) + H2(4) + note: |- + Reaction index: Chemkin #60; RMG #467 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(7), N(6); H(5), H2(4); + rate-constant: + A: 106816000.0 + Ea: 0.474 + b: 1.649 +- equation: OH(27) + NH(7) <=> N(6) + H2O(29) + note: |- + Reaction index: Chemkin #61; RMG #475 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2O(29); NH(7), N(6); + rate-constant: + A: 26100000.0 + Ea: -0.945 + b: 1.66 +- equation: N(6) + OH(27) <=> O(28) + NH(7) + note: |- + Reaction index: Chemkin #62; RMG #1647 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: OH(27), O(28); N(6), NH(7); + rate-constant: + A: 6400000000000.0 + Ea: 21.249 + b: 0.1 +- equation: NH(7) + NH(7) <=> N2(2) + H(5) + H(5) + note: |- + Reaction index: Chemkin #63; RMG #1648 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH(7), N2(2); NH(7), H(5); NH(7), H(5); + rate-constant: + A: 51000000000000.0 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.5 + T1: 1.0e+30 + T3: 1.0e-30 + efficiencies: + Ar: 0.32 + N2(2): 1.0 + NH3(1): 4.39 + O2(3): 0.5 + equation: H(5) + NH2(8) (+M) <=> NH3(1) (+M) + high-P-rate-constant: + A: 160000000000000.0 + Ea: 0.0 + b: 0.0 + low-P-rate-constant: + A: 3.6e+22 + Ea: 0.0 + b: -1.76 + note: |- + Reaction index: Chemkin #64; RMG #176 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), NH3(1); NH2(8), NH3(1); + type: falloff +- equation: H(5) + NH2(8) <=> NH(7) + H2(4) + note: |- + Reaction index: Chemkin #65; RMG #177 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), NH(7); H(5), H2(4); + rate-constant: + A: 109000.0 + Ea: 1.812 + b: 2.59 +- equation: OH(27) + NH2(8) <=> NH(7) + H2O(29) + note: |- + Reaction index: Chemkin #66; RMG #238 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2O(29); NH2(8), NH(7); + rate-constant: + A: 40400.0 + Ea: -0.616 + b: 2.52 +- equation: O(28) + NH3(1) <=> OH(27) + NH2(8) + note: |- + Reaction index: Chemkin #67; RMG #239 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), OH(27); NH3(1), NH2(8); + rate-constant: + A: 443.0 + Ea: 6.74 + b: 3.18 +- equation: NH(7) + NH(7) <=> N(6) + NH2(8) + note: |- + Reaction index: Chemkin #68; RMG #247 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH(7), NH2(8); NH(7), N(6); + rate-constant: + A: 0.566 + Ea: 0.342 + b: 3.88 +- equation: NH(7) + NH2(8) <=> N(6) + NH3(1) + note: |- + Reaction index: Chemkin #69; RMG #249 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), NH3(1); NH(7), N(6); + rate-constant: + A: 9580.0 + Ea: 0.107 + b: 2.46 +- equation: NH2(8) + NH2(8) <=> NH(7) + NH3(1) + note: |- + Reaction index: Chemkin #70; RMG #252 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), NH3(1); NH2(8), NH(7); + rate-constant: + A: 5.64 + Ea: 0.552 + b: 3.53 +- equation: H(5) + NH3(1) <=> H2(4) + NH2(8) + note: |- + Reaction index: Chemkin #71; RMG #253 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH3(1), NH2(8); H(5), H2(4); + rate-constant: + A: 640000.0 + Ea: 10.171 + b: 2.39 +- equation: OH(27) + NH3(1) <=> H2O(29) + NH2(8) + note: |- + Reaction index: Chemkin #72; RMG #254 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2O(29); NH3(1), NH2(8); + rate-constant: + A: 2000000.0 + Ea: 0.566 + b: 2.04 +- duplicate: true + equation: HO2(30) + NH2(8) <=> O2(3) + NH3(1) + note: |- + Reaction index: Chemkin #73; RMG #346 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 6.04e+18 + Ea: 0.306 + b: -1.91 +- duplicate: true + equation: HO2(30) + NH2(8) <=> O2(3) + NH3(1) + note: |- + Reaction index: Chemkin #74; RMG #346 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 59100000.0 + Ea: -1.373 + b: 1.59 +- duplicate: true + equation: HO2(30) + NH(7) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #75; RMG #409 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 2.17541e-26 + Ea: 17.99 + b: 11.138 +- duplicate: true + equation: HO2(30) + NH(7) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #76; RMG #409 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 3947.27 + Ea: -1.36 + b: 2.958 +- equation: NH(7) + H2O2(31) <=> HO2(30) + NH2(8) + note: |- + Reaction index: Chemkin #77; RMG #410 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2O2(31), HO2(30); NH(7), NH2(8); + rate-constant: + A: 0.000171391 + Ea: 3.349 + b: 4.921 +- duplicate: true + equation: HO2(30) + NH(7) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #78; RMG #415 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 2.39523e-26 + Ea: 17.915 + b: 11.126 +- duplicate: true + equation: HO2(30) + NH(7) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #79; RMG #415 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 4342.52 + Ea: -1.385 + b: 2.946 +- equation: HO2(30) + NH3(1) <=> H2O2(31) + NH2(8) + note: |- + Reaction index: Chemkin #80; RMG #417 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2O2(31); NH3(1), NH2(8); + rate-constant: + A: 0.132333 + Ea: 18.41 + b: 4.138 +- equation: O(28) + NH2(8) <=> OH(27) + NH(7) + note: |- + Reaction index: Chemkin #81; RMG #471 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), OH(27); NH2(8), NH(7); + rate-constant: + A: 3090.0 + Ea: -2.78 + b: 2.84 +- equation: NH2(8) + M <=> H(5) + NH(7) + M + note: |- + Reaction index: Chemkin #82; RMG #501 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), H(5); NH2(8), NH(7); + rate-constant: + A: 6800000000000.0 + Ea: 29.398 + b: 0.0 + type: three-body +- equation: N(6) + NH2(8) <=> N2(2) + H(5) + H(5) + note: |- + Reaction index: Chemkin #83; RMG #1052 + Library reaction: NOx2018 + Flux pairs: NH2(8), N2(2); N(6), H(5); N(6), H(5); + rate-constant: + A: 70000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + NNH(9) <=> N2(2) + OH(27) + note: |- + Reaction index: Chemkin #84; RMG #168 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), OH(27); NNH(9), N2(2); + rate-constant: + A: 12000000000000.0 + Ea: -0.217 + b: 0.145 +- equation: O2(3) + NNH(9) <=> N2(2) + HO2(30) + note: |- + Reaction index: Chemkin #85; RMG #173 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(30); NNH(9), N2(2); + rate-constant: + A: 560000000000000.0 + Ea: -0.013 + b: -0.385 +- equation: H(5) + NNH(9) <=> N2(2) + H2(4) + note: |- + Reaction index: Chemkin #86; RMG #174 + Library reaction: primaryNitrogenLibrary + Flux pairs: NNH(9), N2(2); H(5), H2(4); + rate-constant: + A: 240000000.0 + Ea: -0.894 + b: 1.5 +- duplicate: true + equation: OH(27) + NNH(9) <=> N2(2) + H2O(29) + note: |- + Reaction index: Chemkin #87; RMG #175 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 2.4e+22 + Ea: 2.444 + b: -2.88 +- duplicate: true + equation: OH(27) + NNH(9) <=> N2(2) + H2O(29) + note: |- + Reaction index: Chemkin #88; RMG #175 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 1250000.0 + Ea: -1.192 + b: 2.0 +- equation: NH(7) + NNH(9) <=> N2(2) + NH2(8) + note: |- + Reaction index: Chemkin #89; RMG #1056 + Library reaction: NOx2018 + Flux pairs: NNH(9), N2(2); NH(7), NH2(8); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NNH(9) + NH2(8) <=> N2(2) + NH3(1) + note: |- + Reaction index: Chemkin #90; RMG #1057 + Library reaction: NOx2018 + Flux pairs: NNH(9), N2(2); NH2(8), NH3(1); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(30) + NNH(9) <=> N2(2) + H2O2(31) + note: |- + Reaction index: Chemkin #91; RMG #1650 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(30), H2O2(31); NNH(9), N2(2); + rate-constant: + A: 14000.0 + Ea: -1.192 + b: 2.69 +- data: + - - 8.779 + - 1.471 + - -0.01631 + - -0.006453 + - - 0.6038 + - 0.01824 + - 0.01013 + - 0.003917 + - - 0.01891 + - -0.001245 + - -0.0006028 + - -0.0001593 + - - 0.006633 + - 1.293e-05 + - -8.187e-07 + - -7.018e-06 + - - 0.001326 + - 4.084e-05 + - 2.17e-05 + - 7.392e-06 + - - 0.0002009 + - 1.03e-05 + - 5.521e-06 + - 1.938e-06 + equation: NNH(9) <=> N2(2) + H(5) + note: |- + Reaction index: Chemkin #92; RMG #1711 + PDep reaction: PDepNetwork #2 + Flux pairs: NNH(9), N2(2); NNH(9), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O(28) + N2H2(10) <=> OH(27) + NNH(9) + note: |- + Reaction index: Chemkin #93; RMG #213 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), OH(27); N2H2(10), NNH(9); + rate-constant: + A: 111000000.0 + Ea: 0.805 + b: 1.62 +- duplicate: true + equation: OH(27) + N2H2(10) <=> NNH(9) + H2O(29) + note: |- + Reaction index: Chemkin #94; RMG #214 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 6740.0 + Ea: -0.507 + b: 2.8 +- duplicate: true + equation: OH(27) + N2H2(10) <=> NNH(9) + H2O(29) + note: |- + Reaction index: Chemkin #95; RMG #214 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 76500.0 + Ea: -2.351 + b: 2.25 +- equation: NH(7) + NH2(8) + M <=> H(5) + N2H2(10) + M + note: |- + Reaction index: Chemkin #96; RMG #248 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), N2H2(10); NH(7), H(5); + rate-constant: + A: 426000000000000.0 + Ea: -0.078 + b: -0.272 + type: three-body +- equation: NH2(8) + NH2(8) + M <=> H2(4) + N2H2(10) + M + note: |- + Reaction index: Chemkin #97; RMG #250 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), N2H2(10); NH2(8), H2(4); + rate-constant: + A: 174000000.0 + Ea: 11.784 + b: 1.02 + type: three-body +- equation: H2(4) + N2H2(10) <=> N2(2) + H2(4) + H2(4) + note: |- + Reaction index: Chemkin #98; RMG #338 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(10), N2(2); H2(4), H2(4); H2(4), H2(4); + rate-constant: + A: 3220000.0 + Ea: 21.4 + b: 1.8 +- equation: H(5) + N2H2(10) <=> NNH(9) + H2(4) + note: |- + Reaction index: Chemkin #99; RMG #385 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(10), NNH(9); H(5), H2(4); + rate-constant: + A: 482000000.0 + Ea: 0.739 + b: 1.76 +- equation: NH2(8) + N2H2(10) <=> NNH(9) + NH3(1) + note: |- + Reaction index: Chemkin #100; RMG #387 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(10), NNH(9); NH2(8), NH3(1); + rate-constant: + A: 271100.0 + Ea: -1.034 + b: 2.226 +- equation: N(6) + N2H2(10) <=> NH(7) + NNH(9) + note: |- + Reaction index: Chemkin #101; RMG #400 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H2(10), NNH(9); N(6), NH(7); + rate-constant: + A: 2.18748 + Ea: 3.882 + b: 3.969 +- equation: HO2(30) + NNH(9) <=> O2(3) + N2H2(10) + note: |- + Reaction index: Chemkin #102; RMG #448 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), O2(3); NNH(9), N2H2(10); + rate-constant: + A: 8.30235e-06 + Ea: 1.24 + b: 4.809 +- equation: HO2(30) + N2H2(10) <=> NNH(9) + H2O2(31) + note: |- + Reaction index: Chemkin #103; RMG #452 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2O2(31); N2H2(10), NNH(9); + rate-constant: + A: 3.36973 + Ea: -0.43 + b: 3.535 +- efficiencies: + H2O(29): 7.0 + equation: N2H2(10) + M <=> H(5) + NNH(9) + M + note: |- + Reaction index: Chemkin #104; RMG #1104 + Library reaction: NOx2018 + Flux pairs: N2H2(10), H(5); N2H2(10), NNH(9); + rate-constant: + A: 1.9e+27 + Ea: 66.107 + b: -3.05 + type: three-body +- equation: NH(7) + N2H2(10) <=> NNH(9) + NH2(8) + note: |- + Reaction index: Chemkin #105; RMG #1106 + Library reaction: NOx2018 + Flux pairs: N2H2(10), NNH(9); NH(7), NH2(8); + rate-constant: + A: 2400000.0 + Ea: -1.192 + b: 2.0 +- data: + - - -20.39 + - 1.317 + - -0.09449 + - -0.03082 + - - 18.17 + - 0.08328 + - 0.03912 + - 0.009697 + - - -0.1287 + - 0.008573 + - 0.00512 + - 0.002184 + - - -0.03527 + - 0.0007054 + - 0.0004976 + - 0.000276 + - - -0.009149 + - 4.141e-06 + - 1.715e-05 + - 1.931e-05 + - - -0.002301 + - -1.176e-05 + - -4.915e-06 + - -4.526e-07 + equation: N2H2(10) <=> NH(7) + NH(7) + note: |- + Reaction index: Chemkin #106; RMG #1718 + PDep reaction: PDepNetwork #9 + Flux pairs: N2H2(10), NH(7); N2H2(10), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: NH2(8) + NH2(8) + M <=> H2(4) + H2NN(11) + M + note: |- + Reaction index: Chemkin #107; RMG #251 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2(8), H2NN(11); NH2(8), H2(4); + rate-constant: + A: 71700.0 + Ea: 8.803 + b: 1.88 + type: three-body +- equation: H2NN(11) + NH3(1) <=> N2H2(10) + NH3(1) + note: |- + Reaction index: Chemkin #108; RMG #341 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NN(11), N2H2(10); NH3(1), NH3(1); + rate-constant: + A: 0.207 + Ea: 7.433 + b: 3.64 +- equation: O(28) + H2NN(11) <=> OH(27) + NNH(9) + note: |- + Reaction index: Chemkin #109; RMG #343 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), OH(27); H2NN(11), NNH(9); + rate-constant: + A: 330000000.0 + Ea: 0.226 + b: 1.5 +- equation: NNH(9) + H2NN(11) <=> NNH(9) + N2H2(10) + note: |- + Reaction index: Chemkin #110; RMG #454 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NN(11), N2H2(10); NNH(9), NNH(9); + rate-constant: + A: 0.84716 + Ea: 1.472 + b: 3.912 +- equation: H(5) + H2NN(11) <=> NNH(9) + H2(4) + note: |- + Reaction index: Chemkin #111; RMG #1110 + Library reaction: NOx2018 + Flux pairs: H2NN(11), NNH(9); H(5), H2(4); + rate-constant: + A: 480000000.0 + Ea: -0.894 + b: 1.5 +- equation: H(5) + H2NN(11) <=> H(5) + N2H2(10) + note: |- + Reaction index: Chemkin #112; RMG #1111 + Library reaction: NOx2018 + Flux pairs: H2NN(11), N2H2(10); H(5), H(5); + rate-constant: + A: 70000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(27) + H2NN(11) <=> NNH(9) + H2O(29) + note: |- + Reaction index: Chemkin #113; RMG #1112 + Library reaction: NOx2018 + Flux pairs: OH(27), H2O(29); H2NN(11), NNH(9); + rate-constant: + A: 2400000.0 + Ea: -1.192 + b: 2.0 +- equation: HO2(30) + H2NN(11) <=> NNH(9) + H2O2(31) + note: |- + Reaction index: Chemkin #114; RMG #1115 + Library reaction: NOx2018 + Flux pairs: HO2(30), H2O2(31); H2NN(11), NNH(9); + rate-constant: + A: 29000.0 + Ea: -1.6 + b: 2.69 +- equation: NH2(8) + H2NN(11) <=> NNH(9) + NH3(1) + note: |- + Reaction index: Chemkin #115; RMG #1117 + Library reaction: NOx2018 + Flux pairs: H2NN(11), NNH(9); NH2(8), NH3(1); + rate-constant: + A: 1800000.0 + Ea: -1.152 + b: 1.94 +- data: + - - -0.2815 + - 0.6587 + - -0.1287 + - 0.004505 + - - 6.357 + - 0.3223 + - 0.0007242 + - -0.01177 + - - -0.1075 + - 0.05186 + - 0.01571 + - 6.243e-05 + - - -0.0388 + - 0.006284 + - 0.003577 + - 0.0004965 + - - -0.01037 + - -8.035e-05 + - 5.419e-05 + - 0.0001824 + - - -0.00253 + - -0.0002205 + - -2.834e-05 + - 1.21e-05 + equation: H2NN(11) <=> N2H2(10) + note: |- + Reaction index: Chemkin #116; RMG #1725 + PDep reaction: PDepNetwork #14 + Flux pairs: H2NN(11), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.508 + - 0.4396 + - -0.1615 + - 0.02149 + - - -0.06425 + - -0.2297 + - 0.06513 + - 0.004264 + - - -0.1936 + - 0.02539 + - 0.002926 + - -0.008304 + - - -0.02797 + - 0.003775 + - -0.003924 + - 0.0011 + - - -0.002227 + - -0.00299 + - -0.000541 + - 0.001391 + - - -0.00889 + - 0.009633 + - -0.001794 + - -0.0006315 + equation: H(5) + NNH(9) <=> H2NN(11) + note: |- + Reaction index: Chemkin #117; RMG #2630 + PDep reaction: PDepNetwork #142 + Flux pairs: H(5), H2NN(11); NNH(9), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -2.39 + - 1.357 + - -0.07673 + - -0.02767 + - - 7.56 + - 0.05905 + - 0.03012 + - 0.009484 + - - -0.1573 + - 0.02158 + - 0.01094 + - 0.003393 + - - -0.03063 + - -0.001774 + - -0.0004885 + - 0.0001948 + - - -0.008972 + - -0.0003933 + - -0.0001456 + - 1.671e-06 + - - -0.002419 + - 4.36e-05 + - -1.175e-06 + - -1.772e-05 + equation: H2NN(11) <=> N2(2) + H2(4) + note: |- + Reaction index: Chemkin #118; RMG #1727 + PDep reaction: PDepNetwork #14 + Flux pairs: H2NN(11), N2(2); H2NN(11), H2(4); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.155 + - -0.4712 + - -0.1417 + - -0.01161 + - - 1.489 + - 0.582 + - 0.1499 + - 6.577e-05 + - - 0.2631 + - -0.0617 + - 0.01702 + - 0.01594 + - - 0.1027 + - -0.05609 + - -0.02267 + - -0.001165 + - - 0.05981 + - -0.004609 + - -0.007838 + - -0.003901 + - - 0.0288 + - 0.006101 + - 0.001579 + - -0.0008454 + equation: NH2(8) + N2H3(12) <=> N2H2(10) + NH3(1) + note: |- + Reaction index: Chemkin #119; RMG #56 + Library reaction: HydrazinePDep + Flux pairs: N2H3(12), N2H2(10); NH2(8), NH3(1); + pressure-range: + - 0.01 atm + - 98.692 atm + temperature-range: + - 300.0 + - 3000.0 + type: Chebyshev +- equation: NH2(8) + N2H3(12) <=> N2H2(10) + NH3(1) + note: |- + Reaction index: Chemkin #120; RMG #57 + Library reaction: HydrazinePDep + Flux pairs: N2H3(12), N2H2(10); NH2(8), NH3(1); + rate-constant: + A: 0.608 + Ea: 1.194 + b: 3.57 +- data: + - - 11.86 + - -0.7205 + - -0.1358 + - 0.001997 + - - 0.3031 + - 0.8023 + - 0.1103 + - -0.01647 + - - -0.01974 + - 0.01336 + - 0.04838 + - 0.01213 + - - 0.01467 + - -0.08085 + - -0.01121 + - 0.004424 + - - 0.0409 + - -0.02737 + - -0.01294 + - -0.001374 + - - 0.02875 + - 0.001341 + - -0.003043 + - -0.001334 + equation: NH2(8) + N2H3(12) <=> H2NN(11) + NH3(1) + note: |- + Reaction index: Chemkin #121; RMG #60 + Library reaction: HydrazinePDep + Flux pairs: N2H3(12), H2NN(11); NH2(8), NH3(1); + pressure-range: + - 0.01 atm + - 98.692 atm + temperature-range: + - 300.0 + - 3000.0 + type: Chebyshev +- equation: NH2(8) + N2H3(12) <=> H2NN(11) + NH3(1) + note: |- + Reaction index: Chemkin #122; RMG #61 + Library reaction: HydrazinePDep + Flux pairs: N2H3(12), H2NN(11); NH2(8), NH3(1); + rate-constant: + A: 13.03 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.842 + T1: 28.0 + T2: 7300.0 + T3: 80000.0 + efficiencies: + Ar: 1.0 + N2(2): 2.0 + equation: N2H3(12) (+M) <=> H(5) + N2H2(10) (+M) + high-P-rate-constant: + A: 127500000000.0 + Ea: 48.065 + b: 0.819 + low-P-rate-constant: + A: 3.84e+40 + Ea: 54.463 + b: -6.88 + note: |- + Reaction index: Chemkin #123; RMG #380 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(12), H(5); N2H3(12), N2H2(10); + type: falloff +- equation: H(5) + N2H3(12) <=> H2(4) + N2H2(10) + note: |- + Reaction index: Chemkin #124; RMG #381 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(12), N2H2(10); H(5), H2(4); + rate-constant: + A: 7476.0 + Ea: 4.684 + b: 2.796 +- equation: H(5) + N2H3(12) <=> H2(4) + H2NN(11) + note: |- + Reaction index: Chemkin #125; RMG #382 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(12), H2NN(11); H(5), H2(4); + rate-constant: + A: 6243000.0 + Ea: 0.247 + b: 1.89 +- equation: NH(7) + N2H3(12) <=> NNH(9) + NH3(1) + note: |- + Reaction index: Chemkin #126; RMG #463 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(12), NNH(9); NH(7), NH3(1); + rate-constant: + A: 40824.2 + Ea: -0.731 + b: 2.383 +- equation: O(28) + N2H3(12) <=> OH(27) + N2H2(10) + note: |- + Reaction index: Chemkin #127; RMG #1095 + Library reaction: NOx2018 + Flux pairs: O(28), OH(27); N2H3(12), N2H2(10); + rate-constant: + A: 170000000.0 + Ea: -0.646 + b: 1.5 +- equation: OH(27) + N2H3(12) <=> H2O(29) + N2H2(10) + note: |- + Reaction index: Chemkin #128; RMG #1098 + Library reaction: NOx2018 + Flux pairs: OH(27), H2O(29); N2H3(12), N2H2(10); + rate-constant: + A: 1200000.0 + Ea: -1.192 + b: 2.0 +- equation: OH(27) + N2H3(12) <=> H2O(29) + H2NN(11) + note: |- + Reaction index: Chemkin #129; RMG #1099 + Library reaction: NOx2018 + Flux pairs: OH(27), H2O(29); N2H3(12), H2NN(11); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(30) + N2H3(12) <=> H2O2(31) + N2H2(10) + note: |- + Reaction index: Chemkin #130; RMG #1101 + Library reaction: NOx2018 + Flux pairs: HO2(30), H2O2(31); N2H3(12), N2H2(10); + rate-constant: + A: 14000.0 + Ea: -1.6 + b: 2.69 +- equation: NH(7) + N2H3(12) <=> NH2(8) + N2H2(10) + note: |- + Reaction index: Chemkin #131; RMG #1103 + Library reaction: NOx2018 + Flux pairs: N2H3(12), N2H2(10); NH(7), NH2(8); + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NH2(8) + NH2(8) <=> H(5) + N2H3(12) + note: |- + Reaction index: Chemkin #132; RMG #1635 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2(8), N2H3(12); NH2(8), H(5); + rate-constants: + - A: 920000000000.0 + Ea: 10.014 + P: 0.1 atm + b: -0.01 + - A: 1200000000000.0 + Ea: 10.084 + P: 1.0 atm + b: -0.03 + - A: 4700000000000.0 + Ea: 10.62 + P: 10.0 atm + b: -0.2 + type: pressure-dependent-Arrhenius +- data: + - - 7.894 + - -0.08512 + - -0.03811 + - -0.01127 + - - 1.552 + - 0.131 + - 0.05649 + - 0.01566 + - - 0.3602 + - -0.05453 + - -0.01962 + - -0.003593 + - - 0.1238 + - 0.005699 + - -0.001158 + - -0.001786 + - - 0.04925 + - 0.003922 + - 0.002622 + - 0.0008463 + - - 0.01833 + - -0.0005031 + - 0.0001436 + - 0.000322 + equation: N2H3(12) + N2H3(12) <=> H2NN(11) + N2H4(13) + note: |- + Reaction index: Chemkin #133; RMG #71 + Library reaction: HydrazinePDep + Flux pairs: N2H3(12), N2H4(13); N2H3(12), H2NN(11); + pressure-range: + - 0.01 atm + - 98.692 atm + temperature-range: + - 300.0 + - 3000.0 + type: Chebyshev +- Troe: + A: 0.29 + T1: 21.0 + T2: 13400.0 + T3: 1460.0 + efficiencies: + Ar: 1.0 + N2(2): 2.0 + NH3(1): 5.86 + O2(3): 1.22 + equation: N2H4(13) (+M) <=> NH2(8) + NH2(8) (+M) + high-P-rate-constant: + A: 7.6e+19 + Ea: 66.77 + b: -1.0 + low-P-rate-constant: + A: 4.845e+42 + Ea: 68.54 + b: -7.3 + note: |- + Reaction index: Chemkin #134; RMG #190 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), NH2(8); N2H4(13), NH2(8); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: N2H4(13) (+M) <=> H(5) + N2H3(12) (+M) + high-P-rate-constant: + A: 569000000000000.0 + Ea: 81.034 + b: -0.28 + low-P-rate-constant: + A: 1.95e+47 + Ea: 82.384 + b: -8.5 + note: |- + Reaction index: Chemkin #135; RMG #191 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), H(5); N2H4(13), N2H3(12); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: NH(7) + N2H4(13) <=> NH2(8) + N2H3(12) + note: |- + Reaction index: Chemkin #136; RMG #322 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), N2H3(12); NH(7), NH2(8); + rate-constant: + A: 60.9 + Ea: 5.808 + b: 3.61 +- equation: NH2(8) + N2H4(13) <=> NH3(1) + N2H3(12) + note: |- + Reaction index: Chemkin #137; RMG #333 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), N2H3(12); NH2(8), NH3(1); + rate-constant: + A: 37.9 + Ea: -0.574 + b: 3.44 +- equation: H(5) + N2H4(13) <=> NH2(8) + NH3(1) + note: |- + Reaction index: Chemkin #138; RMG #334 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), NH3(1); H(5), NH2(8); + rate-constant: + A: 301000.0 + Ea: 8.012 + b: 2.07 +- equation: NH(7) + N2H3(12) <=> N(6) + N2H4(13) + note: |- + Reaction index: Chemkin #139; RMG #405 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3(12), N2H4(13); NH(7), N(6); + rate-constant: + A: 0.000418231 + Ea: 5.369 + b: 4.355 +- equation: HO2(30) + N2H4(13) <=> H2O2(31) + N2H3(12) + note: |- + Reaction index: Chemkin #140; RMG #420 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2O2(31); N2H4(13), N2H3(12); + rate-constant: + A: 0.00431241 + Ea: 2.115 + b: 4.186 +- equation: NNH(9) + N2H4(13) <=> N2H2(10) + N2H3(12) + note: |- + Reaction index: Chemkin #141; RMG #422 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), N2H3(12); NNH(9), N2H2(10); + rate-constant: + A: 8.90238e-06 + Ea: 20.352 + b: 5.001 +- equation: H(5) + N2H4(13) <=> H2(4) + N2H3(12) + note: |- + Reaction index: Chemkin #142; RMG #493 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H4(13), N2H3(12); H(5), H2(4); + rate-constant: + A: 276000.0 + Ea: 1.218 + b: 2.56 +- equation: OH(27) + N2H4(13) <=> H2O(29) + N2H3(12) + note: |- + Reaction index: Chemkin #143; RMG #494 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2O(29); N2H4(13), N2H3(12); + rate-constants: + - A: 349000000.0 + Ea: -1.303 + P: 0.001316 atm + b: 1.544 + - A: 248000000.0 + Ea: -1.401 + P: 1.0 atm + b: 1.585 + - A: 162000000.0 + Ea: -1.527 + P: 10.0 atm + b: 1.637 + type: pressure-dependent-Arrhenius +- equation: O(28) + N2H4(13) <=> OH(27) + N2H3(12) + note: |- + Reaction index: Chemkin #144; RMG #1093 + Library reaction: NOx2018 + Flux pairs: O(28), OH(27); N2H4(13), N2H3(12); + rate-constant: + A: 150000000000.0 + Ea: -1.27 + b: 0.0 +- equation: O(28) + N2H4(13) <=> H2O(29) + N2H2(10) + note: |- + Reaction index: Chemkin #145; RMG #1094 + Library reaction: NOx2018 + Flux pairs: O(28), H2O(29); N2H4(13), N2H2(10); + rate-constant: + A: 290000000000.0 + Ea: -1.27 + b: 0.0 +- equation: HO2(30) + N2H3(12) <=> O2(3) + N2H4(13) + note: |- + Reaction index: Chemkin #146; RMG #1102 + Library reaction: NOx2018 + Flux pairs: HO2(30), O2(3); N2H3(12), N2H4(13); + rate-constant: + A: 920000.0 + Ea: 2.126 + b: 1.94 +- data: + - - -10.82 + - 1.473 + - -0.01611 + - -0.007092 + - - 11.05 + - 0.01749 + - 0.01027 + - 0.004443 + - - -0.1226 + - 0.002125 + - 0.001269 + - 0.0005671 + - - -0.03597 + - 5.444e-05 + - 3.637e-05 + - 1.953e-05 + - - -0.006194 + - -0.0004265 + - -0.0002409 + - -9.633e-05 + - - -0.005272 + - 0.0003128 + - 0.0001752 + - 6.876e-05 + equation: N2H4(13) <=> H2(4) + H2NN(11) + note: |- + Reaction index: Chemkin #147; RMG #1730 + PDep reaction: PDepNetwork #16 + Flux pairs: N2H4(13), H2(4); N2H4(13), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -2.385 + - 0.1242 + - -0.03185 + - 0.01039 + - - 7.72 + - 0.1646 + - -0.03091 + - 0.009008 + - - -0.1222 + - 0.06706 + - -0.005035 + - 0.001381 + - - -0.05052 + - 0.01794 + - 0.001179 + - -5.182e-05 + - - -0.01686 + - 0.002833 + - 0.0006458 + - 3.714e-06 + - - -0.004672 + - 6.039e-05 + - 3.261e-05 + - 4.944e-06 + equation: N2H4(13) <=> H2(4) + N2H2(10) + note: |- + Reaction index: Chemkin #148; RMG #1731 + PDep reaction: PDepNetwork #16 + Flux pairs: N2H4(13), H2(4); N2H4(13), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: N(6) + NO(14) <=> O(28) + N2(2) + note: |- + Reaction index: Chemkin #149; RMG #92 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), O(28); N(6), N2(2); + rate-constant: + A: 42900000000000.0 + Ea: 1.564 + b: 0.0 +- equation: O2(3) + N(6) <=> O(28) + NO(14) + note: |- + Reaction index: Chemkin #150; RMG #93 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NO(14); N(6), O(28); + rate-constant: + A: 9000000000.0 + Ea: 6.5 + b: 1.0 +- equation: NO(14) + H(5) <=> N(6) + OH(27) + note: |- + Reaction index: Chemkin #151; RMG #94 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), OH(27); H(5), N(6); + rate-constant: + A: 170000000000000.0 + Ea: 47.574 + b: 0.0 +- equation: O(28) + NNH(9) <=> NO(14) + NH(7) + note: |- + Reaction index: Chemkin #152; RMG #169 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), NO(14); NNH(9), NH(7); + rate-constant: + A: 520000000000.0 + Ea: -0.409 + b: 0.388 +- equation: NO(14) + NH2(8) <=> OH(27) + NNH(9) + note: |- + Reaction index: Chemkin #153; RMG #230 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), OH(27); NH2(8), NNH(9); + rate-constant: + A: 43000000000.0 + Ea: -0.866 + b: 0.294 +- equation: NO(14) + NH2(8) <=> N2(2) + H2O(29) + note: |- + Reaction index: Chemkin #154; RMG #231 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), H2O(29); NH2(8), N2(2); + rate-constant: + A: 2.6e+19 + Ea: 0.87 + b: -2.369 +- equation: NO(14) + NH(7) <=> N2(2) + OH(27) + note: |- + Reaction index: Chemkin #155; RMG #234 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), OH(27); NH(7), N2(2); + rate-constant: + A: 2700000000000.0 + Ea: -0.512 + b: -0.072 +- efficiencies: + N2(2): 1.5 + equation: NO(14) + M <=> O(28) + N(6) + M + note: |- + Reaction index: Chemkin #156; RMG #271 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), O(28); NO(14), N(6); + rate-constant: + A: 960000000000000.0 + Ea: 148.0 + b: 0.0 + type: three-body +- equation: O2(3) + NH(7) <=> NO(14) + OH(27) + note: |- + Reaction index: Chemkin #157; RMG #297 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NO(14); NH(7), OH(27); + rate-constant: + A: 1280000.0 + Ea: 0.1 + b: 1.5 +- equation: O(28) + H2NN(11) <=> NO(14) + NH2(8) + note: |- + Reaction index: Chemkin #158; RMG #342 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), NO(14); H2NN(11), NH2(8); + rate-constant: + A: 3200000000.0 + Ea: 0.684 + b: 1.03 +- equation: O(28) + NH2(8) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #159; RMG #472 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), NO(14); NH2(8), H2(4); + rate-constant: + A: 2380000000000.0 + Ea: -0.347 + b: 0.112 +- equation: OH(27) + NH(7) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #160; RMG #474 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), NO(14); NH(7), H2(4); + rate-constant: + A: 34300000000000.0 + Ea: -0.336 + b: -0.303 +- equation: O(28) + NH(7) <=> NO(14) + H(5) + note: |- + Reaction index: Chemkin #161; RMG #1053 + Library reaction: NOx2018 + Flux pairs: O(28), NO(14); NH(7), H(5); + rate-constant: + A: 92000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + N2H3(12) => NO(14) + H(5) + NH2(8) + note: |- + Reaction index: Chemkin #162; RMG #1097 + Library reaction: NOx2018 + Flux pairs: O(28), NO(14); N2H3(12), H(5); N2H3(12), NH2(8); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + N2H2(10) <=> NO(14) + NH2(8) + note: |- + Reaction index: Chemkin #163; RMG #1105 + Library reaction: NOx2018 + Flux pairs: O(28), NO(14); N2H2(10), NH2(8); + rate-constant: + A: 10000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(27) + H2NN(11) => NO(14) + H(5) + NH2(8) + note: |- + Reaction index: Chemkin #164; RMG #1113 + Library reaction: NOx2018 + Flux pairs: OH(27), NO(14); H2NN(11), H(5); H2NN(11), NH2(8); + rate-constant: + A: 2000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(30) + H2NN(11) => NO(14) + OH(27) + NH2(8) + note: |- + Reaction index: Chemkin #165; RMG #1114 + Library reaction: NOx2018 + Flux pairs: HO2(30), NO(14); H2NN(11), NH2(8); H2NN(11), OH(27); + rate-constant: + A: 9000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO(14) + N2H4(13) <=> HNO(15) + N2H3(12) + note: |- + Reaction index: Chemkin #166; RMG #183 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), HNO(15); N2H4(13), N2H3(12); + rate-constant: + A: 64.4 + Ea: 30.488 + b: 3.16 +- equation: O2(3) + NH2(8) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #167; RMG #236 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HNO(15); NH2(8), OH(27); + rate-constant: + A: 0.029 + Ea: 18.185 + b: 3.764 +- equation: HO2(30) + NH2(8) <=> HNO(15) + H2O(29) + note: |- + Reaction index: Chemkin #168; RMG #344 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), HNO(15); NH2(8), H2O(29); + rate-constant: + A: 1020000000000.0 + Ea: -0.938 + b: 0.166 +- Troe: + A: 0.82 + T1: 1.0e+30 + T2: 1.0e+30 + T3: 1.0e-30 + efficiencies: + N2(2): 1.6 + equation: NO(14) + H(5) (+M) <=> HNO(15) (+M) + high-P-rate-constant: + A: 1500000000000000.0 + Ea: 0.0 + b: -0.41 + low-P-rate-constant: + A: 240000000000000.0 + Ea: -1.55 + b: 0.206 + note: |- + Reaction index: Chemkin #169; RMG #394 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), HNO(15); H(5), HNO(15); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: N(6) + HNO(15) <=> NO(14) + NH(7) + note: |- + Reaction index: Chemkin #170; RMG #399 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NO(14); N(6), NH(7); + rate-constant: + A: 9141960.0 + Ea: 1.822 + b: 2.178 +- equation: O2(3) + NH(7) <=> O(28) + HNO(15) + note: |- + Reaction index: Chemkin #171; RMG #408 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HNO(15); NH(7), O(28); + rate-constant: + A: 461000.0 + Ea: 6.5 + b: 2.0 +- equation: HNO(15) + NNH(9) <=> NO(14) + N2H2(10) + note: |- + Reaction index: Chemkin #172; RMG #429 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NO(14); NNH(9), N2H2(10); + rate-constant: + A: 6.14893e-05 + Ea: 3.598 + b: 4.697 +- equation: O2(3) + HNO(15) <=> NO(14) + HO2(30) + note: |- + Reaction index: Chemkin #173; RMG #469 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(30); HNO(15), NO(14); + rate-constant: + A: 1.90122e-05 + Ea: 7.41 + b: 5.121 +- equation: O(28) + NH2(8) <=> H(5) + HNO(15) + note: |- + Reaction index: Chemkin #174; RMG #470 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), HNO(15); NH2(8), H(5); + rate-constant: + A: 27800000000000.0 + Ea: -0.188 + b: -0.065 +- equation: OH(27) + NH(7) <=> H(5) + HNO(15) + note: |- + Reaction index: Chemkin #175; RMG #473 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), HNO(15); NH(7), H(5); + rate-constant: + A: 151000000000000.0 + Ea: -0.308 + b: -0.314 +- equation: H(5) + HNO(15) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #176; RMG #476 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NO(14); H(5), H2(4); + rate-constant: + A: 16600000000.0 + Ea: -0.446 + b: 1.18 +- equation: HNO(15) + NH2(8) <=> NO(14) + NH3(1) + note: |- + Reaction index: Chemkin #177; RMG #502 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NO(14); NH2(8), NH3(1); + rate-constant: + A: 590.0 + Ea: -3.469 + b: 2.95 +- equation: HNO(15) + NH2(8) <=> NO(14) + NH3(1) + note: |- + Reaction index: Chemkin #178; RMG #503 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NO(14); NH2(8), NH3(1); + rate-constants: + - A: 2.18e-18 + Ea: 9.064 + P: 0.001316 atm + b: -8.17 + - A: 7.71e-17 + Ea: 6.576 + P: 0.013158 atm + b: -7.79 + - A: 2.14e-12 + Ea: 3.279 + P: 0.131579 atm + b: -6.56 + - A: 7.83e-08 + Ea: 0.469 + P: 1.0 atm + b: -5.29 + - A: 5.7e-05 + Ea: -1.157 + P: 10.0 atm + b: -4.49 + - A: 0.00131 + Ea: -1.938 + P: 100.0 atm + b: -4.11 + type: pressure-dependent-Arrhenius +- equation: NO(14) + NNH(9) <=> N2(2) + HNO(15) + note: |- + Reaction index: Chemkin #179; RMG #1058 + Library reaction: NOx2018 + Flux pairs: NO(14), HNO(15); NNH(9), N2(2); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + HNO(15) <=> NO(14) + OH(27) + note: |- + Reaction index: Chemkin #180; RMG #1074 + Library reaction: NOx2018 + Flux pairs: HNO(15), NO(14); O(28), OH(27); + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(27) + HNO(15) <=> NO(14) + H2O(29) + note: |- + Reaction index: Chemkin #181; RMG #1075 + Library reaction: NOx2018 + Flux pairs: HNO(15), NO(14); OH(27), H2O(29); + rate-constant: + A: 1200000000.0 + Ea: 0.334 + b: 1.189 +- equation: O(28) + N2H3(12) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #182; RMG #1096 + Library reaction: NOx2018 + Flux pairs: O(28), HNO(15); N2H3(12), NH2(8); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(27) + N2H3(12) <=> HNO(15) + NH3(1) + note: |- + Reaction index: Chemkin #183; RMG #1100 + Library reaction: NOx2018 + Flux pairs: OH(27), HNO(15); N2H3(12), NH3(1); + rate-constant: + A: 1000000000000.0 + Ea: 15.0 + b: 0.0 +- equation: O2(3) + NH2(8) <=> O(28) + H2NO(17) + note: |- + Reaction index: Chemkin #184; RMG #235 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), H2NO(17); NH2(8), O(28); + rate-constant: + A: 260000000000.0 + Ea: 29.05 + b: 0.487 +- equation: HO2(30) + NH2(8) <=> OH(27) + H2NO(17) + note: |- + Reaction index: Chemkin #185; RMG #347 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2NO(17); NH2(8), OH(27); + rate-constant: + A: 2190000000.0 + Ea: -1.428 + b: 0.791 +- equation: OH(27) + H2NO(17) <=> HNO(15) + H2O(29) + note: |- + Reaction index: Chemkin #186; RMG #391 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), HNO(15); OH(27), H2O(29); + rate-constant: + A: 2140000000000000.0 + Ea: -0.464 + b: -0.751 +- equation: NH(7) + H2NO(17) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #187; RMG #412 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), HNO(15); NH(7), NH2(8); + rate-constant: + A: 4251.49 + Ea: 0.892 + b: 2.559 +- equation: NO(14) + H2NO(17) <=> HNO(15) + HNO(15) + note: |- + Reaction index: Chemkin #188; RMG #435 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), HNO(15); NO(14), HNO(15); + rate-constant: + A: 0.0176994 + Ea: 20.234 + b: 4.038 +- equation: H(5) + HNO(15) <=> H2NO(17) + note: |- + Reaction index: Chemkin #189; RMG #478 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), H2NO(17); HNO(15), H2NO(17); + rate-constants: + - A: 5.67e+23 + Ea: 5.69 + P: 0.009869 atm + b: -4.59 + - A: 5.69e+25 + Ea: 4.233 + P: 0.098692 atm + b: -4.8 + - A: 2.68e+27 + Ea: 4.849 + P: 0.986923 atm + b: -4.94 + - A: 2.55e+27 + Ea: 5.539 + P: 9.869233 atm + b: -4.63 + - A: 4.84e+25 + Ea: 5.867 + P: 98.692327 atm + b: -3.87 + type: pressure-dependent-Arrhenius +- equation: H2NO(17) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #190; RMG #481 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), NO(14); H2NO(17), H2(4); + rate-constants: + - A: 1.57e+27 + Ea: 61.56 + P: 0.009869 atm + b: -5.28 + - A: 1.79e+28 + Ea: 63.29 + P: 0.098692 atm + b: -5.32 + - A: 1.42e+28 + Ea: 64.35 + P: 0.986923 atm + b: -5.05 + - A: 4.66e+26 + Ea: 64.83 + P: 9.869233 atm + b: -4.39 + - A: 1.65e+23 + Ea: 64.22 + P: 98.692327 atm + b: -3.18 + type: pressure-dependent-Arrhenius +- equation: HO2(30) + H2NO(17) <=> HNO(15) + H2O2(31) + note: |- + Reaction index: Chemkin #191; RMG #482 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), H2O2(31); H2NO(17), HNO(15); + rate-constant: + A: 54100.0 + Ea: -3.597 + b: 2.16 +- equation: O2(3) + H2NO(17) <=> HO2(30) + HNO(15) + note: |- + Reaction index: Chemkin #192; RMG #484 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(30); H2NO(17), HNO(15); + rate-constant: + A: 173000.0 + Ea: 18.01 + b: 2.19 +- equation: NH2(8) + H2NO(17) <=> HNO(15) + NH3(1) + note: |- + Reaction index: Chemkin #193; RMG #485 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), HNO(15); NH2(8), NH3(1); + rate-constant: + A: 9490000000000.0 + Ea: -1.644 + b: -0.08 +- equation: OH(27) + NH2(8) <=> H(5) + H2NO(17) + note: |- + Reaction index: Chemkin #194; RMG #498 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2NO(17); NH2(8), H(5); + rate-constant: + A: 64000000.0 + Ea: 18.427 + b: 0.0 +- equation: H(5) + H2NO(17) <=> HNO(15) + H2(4) + note: |- + Reaction index: Chemkin #195; RMG #1065 + Library reaction: NOx2018 + Flux pairs: H2NO(17), HNO(15); H(5), H2(4); + rate-constant: + A: 30000000.0 + Ea: 2.0 + b: 2.0 +- equation: O(28) + H2NO(17) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #196; RMG #1066 + Library reaction: NOx2018 + Flux pairs: H2NO(17), HNO(15); O(28), OH(27); + rate-constant: + A: 30000000.0 + Ea: 2.0 + b: 2.0 +- equation: HNO(15) + N2H3(12) <=> HNOH(18) + N2H2(10) + note: |- + Reaction index: Chemkin #197; RMG #187 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), HNOH(18); N2H3(12), N2H2(10); + rate-constant: + A: 4.85e-17 + Ea: 0.904 + b: 8.15 +- equation: N(6) + HNOH(18) <=> NH(7) + HNO(15) + note: |- + Reaction index: Chemkin #198; RMG #403 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), HNO(15); N(6), NH(7); + rate-constant: + A: 30.8138 + Ea: 5.408 + b: 3.398 +- equation: NH(7) + HNOH(18) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #199; RMG #413 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), HNO(15); NH(7), NH2(8); + rate-constant: + A: 218124.0 + Ea: 2.592 + b: 2.238 +- equation: HNOH(18) + N2H3(12) <=> HNO(15) + N2H4(13) + note: |- + Reaction index: Chemkin #200; RMG #421 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), HNO(15); N2H3(12), N2H4(13); + rate-constant: + A: 3.63865 + Ea: -0.659 + b: 3.214 +- equation: O2(3) + HNOH(18) <=> HO2(30) + HNO(15) + note: |- + Reaction index: Chemkin #201; RMG #451 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(30); HNOH(18), HNO(15); + rate-constant: + A: 0.000376483 + Ea: 18.134 + b: 4.615 +- equation: NO(14) + H2NN(11) <=> N2(2) + HNOH(18) + note: |- + Reaction index: Chemkin #202; RMG #464 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), HNOH(18); H2NN(11), N2(2); + rate-constant: + A: 1.42556 + Ea: 0.467 + b: 3.424 +- equation: H(5) + HNO(15) <=> HNOH(18) + note: |- + Reaction index: Chemkin #203; RMG #477 + Library reaction: primaryNitrogenLibrary + Flux pairs: H(5), HNOH(18); HNO(15), HNOH(18); + rate-constants: + - A: 7.01e+18 + Ea: 2.6 + P: 0.009869 atm + b: -3.18 + - A: 7.09e+22 + Ea: 2.487 + P: 0.098692 atm + b: -3.95 + - A: 4.89e+24 + Ea: 3.141 + P: 0.986923 atm + b: -4.14 + - A: 3.57e+24 + Ea: 3.702 + P: 9.869233 atm + b: -3.79 + - A: 1.03e+24 + Ea: 4.71 + P: 98.692327 atm + b: -3.36 + type: pressure-dependent-Arrhenius +- equation: HNOH(18) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #204; RMG #479 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), NO(14); HNOH(18), H2(4); + rate-constants: + - A: 8.49e+25 + Ea: 53.14 + P: 0.009869 atm + b: -4.99 + - A: 4.21e+27 + Ea: 55.17 + P: 0.098692 atm + b: -5.2 + - A: 1.47e+28 + Ea: 56.56 + P: 0.986923 atm + b: -5.12 + - A: 3.29e+27 + Ea: 57.52 + P: 9.869233 atm + b: -4.69 + - A: 5.76e+24 + Ea: 58.19 + P: 98.692327 atm + b: -3.95 + type: pressure-dependent-Arrhenius +- equation: HNOH(18) <=> H2NO(17) + note: |- + Reaction index: Chemkin #205; RMG #480 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), H2NO(17); + rate-constants: + - A: 2.3e+25 + Ea: 39.08 + P: 0.009869 atm + b: -5.13 + - A: 3.47e+26 + Ea: 41.21 + P: 0.098692 atm + b: -5.15 + - A: 3.45e+27 + Ea: 43.28 + P: 0.986923 atm + b: -5.13 + - A: 7.74e+27 + Ea: 45.06 + P: 9.869233 atm + b: -4.93 + - A: 3.39e+26 + Ea: 45.96 + P: 98.692327 atm + b: -4.26 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: OH(27) + NH2(8) <=> H(5) + HNOH(18) + note: |- + Reaction index: Chemkin #206; RMG #499 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 64000000.0 + Ea: 31.334 + b: 0.0 +- duplicate: true + equation: OH(27) + NH2(8) <=> H(5) + HNOH(18) + note: |- + Reaction index: Chemkin #207; RMG #499 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 500000.0 + Ea: 25.789 + b: 0.0 +- equation: H(5) + HNOH(18) <=> HNO(15) + H2(4) + note: |- + Reaction index: Chemkin #208; RMG #1067 + Library reaction: NOx2018 + Flux pairs: HNOH(18), HNO(15); H(5), H2(4); + rate-constant: + A: 480000000.0 + Ea: 0.378 + b: 1.5 +- duplicate: true + equation: O(28) + HNOH(18) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #209; RMG #1068 + Library reaction: NOx2018 + rate-constant: + A: 70000000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: O(28) + HNOH(18) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #210; RMG #1068 + Library reaction: NOx2018 + rate-constant: + A: 330000000.0 + Ea: -0.358 + b: 1.5 +- equation: OH(27) + HNOH(18) <=> HNO(15) + H2O(29) + note: |- + Reaction index: Chemkin #211; RMG #1069 + Library reaction: NOx2018 + Flux pairs: HNOH(18), HNO(15); OH(27), H2O(29); + rate-constant: + A: 2400000.0 + Ea: -1.192 + b: 2.0 +- equation: HO2(30) + HNOH(18) <=> HNO(15) + H2O2(31) + note: |- + Reaction index: Chemkin #212; RMG #1070 + Library reaction: NOx2018 + Flux pairs: HO2(30), H2O2(31); HNOH(18), HNO(15); + rate-constant: + A: 29000.0 + Ea: -1.6 + b: 2.69 +- equation: NH2(8) + HNOH(18) <=> HNO(15) + NH3(1) + note: |- + Reaction index: Chemkin #213; RMG #1072 + Library reaction: NOx2018 + Flux pairs: HNOH(18), HNO(15); NH2(8), NH3(1); + rate-constant: + A: 1800000.0 + Ea: -1.152 + b: 1.94 +- equation: NH2(8) + HNOH(18) <=> OH(27) + N2H3(12) + note: |- + Reaction index: Chemkin #214; RMG #1091 + Library reaction: NOx2018 + Flux pairs: HNOH(18), OH(27); NH2(8), N2H3(12); + rate-constant: + A: 10.0 + Ea: -0.467 + b: 3.46 +- equation: NH2(8) + HNOH(18) <=> H2O(29) + H2NN(11) + note: |- + Reaction index: Chemkin #215; RMG #1092 + Library reaction: NOx2018 + Flux pairs: HNOH(18), H2O(29); NH2(8), H2NN(11); + rate-constant: + A: 8.8e+16 + Ea: 1.113 + b: -1.08 +- Troe: + A: 0.35 + T1: 1.0e+30 + T3: 1.0e-30 + equation: NH2OH(19) (+M) <=> OH(27) + NH2(8) (+M) + high-P-rate-constant: + A: 8.43e+43 + Ea: 64.087 + b: -1.31 + low-P-rate-constant: + A: 5.45e+37 + Ea: 66.79 + b: -5.96 + note: |- + Reaction index: Chemkin #216; RMG #237 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), OH(27); NH2OH(19), NH2(8); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: OH(27) + NH2OH(19) <=> H2O(29) + HNOH(18) + note: |- + Reaction index: Chemkin #217; RMG #240 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), HNOH(18); OH(27), H2O(29); + rate-constant: + A: 15400.0 + Ea: -3.537 + b: 2.61 +- equation: OH(27) + NH2OH(19) <=> H2O(29) + H2NO(17) + note: |- + Reaction index: Chemkin #218; RMG #241 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), H2NO(17); OH(27), H2O(29); + rate-constant: + A: 153000.0 + Ea: -1.296 + b: 2.28 +- equation: NH2(8) + NH2OH(19) <=> HNOH(18) + NH3(1) + note: |- + Reaction index: Chemkin #219; RMG #242 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), HNOH(18); NH2(8), NH3(1); + rate-constant: + A: 0.108 + Ea: -0.097 + b: 4.0 +- equation: NH2(8) + NH2OH(19) <=> H2NO(17) + NH3(1) + note: |- + Reaction index: Chemkin #220; RMG #243 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), H2NO(17); NH2(8), NH3(1); + rate-constant: + A: 9.45 + Ea: -1.013 + b: 3.42 +- equation: NH(7) + NH2OH(19) <=> NH2(8) + HNOH(18) + note: |- + Reaction index: Chemkin #221; RMG #244 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), HNOH(18); NH(7), NH2(8); + rate-constant: + A: 0.00291 + Ea: 1.564 + b: 4.4 +- equation: NH(7) + NH2OH(19) <=> NH2(8) + H2NO(17) + note: |- + Reaction index: Chemkin #222; RMG #245 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), H2NO(17); NH(7), NH2(8); + rate-constant: + A: 0.00146 + Ea: 2.424 + b: 4.6 +- equation: N(6) + NH2OH(19) <=> NH(7) + H2NO(17) + note: |- + Reaction index: Chemkin #223; RMG #401 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), H2NO(17); N(6), NH(7); + rate-constant: + A: 4.47106e-05 + Ea: 6.801 + b: 5.052 +- equation: NH(7) + HNOH(18) <=> N(6) + NH2OH(19) + note: |- + Reaction index: Chemkin #224; RMG #404 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), NH2OH(19); NH(7), N(6); + rate-constant: + A: 2.85669e-06 + Ea: 3.533 + b: 5.321 +- equation: HNOH(18) + N2H4(13) <=> NH2OH(19) + N2H3(12) + note: |- + Reaction index: Chemkin #225; RMG #423 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), NH2OH(19); N2H4(13), N2H3(12); + rate-constant: + A: 1.16857e-06 + Ea: 4.783 + b: 4.973 +- equation: NH2OH(19) + N2H3(12) <=> H2NO(17) + N2H4(13) + note: |- + Reaction index: Chemkin #226; RMG #425 + Library reaction: primaryNitrogenLibrary + Flux pairs: NH2OH(19), H2NO(17); N2H3(12), N2H4(13); + rate-constant: + A: 0.284206 + Ea: 8.535 + b: 3.409 +- equation: HNO(15) + H2NO(17) <=> NO(14) + NH2OH(19) + note: |- + Reaction index: Chemkin #227; RMG #430 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), NH2OH(19); HNO(15), NO(14); + rate-constant: + A: 2.05244 + Ea: -0.928 + b: 3.417 +- equation: HNO(15) + HNOH(18) <=> NO(14) + NH2OH(19) + note: |- + Reaction index: Chemkin #228; RMG #431 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), NH2OH(19); HNO(15), NO(14); + rate-constant: + A: 0.156126 + Ea: -1.871 + b: 3.857 +- equation: H2NO(17) + N2H2(10) <=> NNH(9) + NH2OH(19) + note: |- + Reaction index: Chemkin #229; RMG #453 + Library reaction: primaryNitrogenLibrary + Flux pairs: H2NO(17), NH2OH(19); N2H2(10), NNH(9); + rate-constant: + A: 0.000204599 + Ea: 2.743 + b: 4.611 +- equation: HNOH(18) + N2H2(10) <=> NNH(9) + NH2OH(19) + note: |- + Reaction index: Chemkin #230; RMG #457 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), NH2OH(19); N2H2(10), NNH(9); + rate-constant: + A: 0.000587998 + Ea: 0.257 + b: 4.575 +- equation: H(5) + NH2OH(19) <=> H2(4) + HNOH(18) + note: |- + Reaction index: Chemkin #231; RMG #1059 + Library reaction: NOx2018 + Flux pairs: NH2OH(19), HNOH(18); H(5), H2(4); + rate-constant: + A: 480000000.0 + Ea: 6.249 + b: 1.5 +- equation: H(5) + NH2OH(19) <=> H2(4) + H2NO(17) + note: |- + Reaction index: Chemkin #232; RMG #1060 + Library reaction: NOx2018 + Flux pairs: NH2OH(19), H2NO(17); H(5), H2(4); + rate-constant: + A: 240000000.0 + Ea: 5.067 + b: 1.5 +- equation: O(28) + NH2OH(19) <=> OH(27) + HNOH(18) + note: |- + Reaction index: Chemkin #233; RMG #1061 + Library reaction: NOx2018 + Flux pairs: NH2OH(19), HNOH(18); O(28), OH(27); + rate-constant: + A: 330000000.0 + Ea: 3.865 + b: 1.5 +- equation: O(28) + NH2OH(19) <=> OH(27) + H2NO(17) + note: |- + Reaction index: Chemkin #234; RMG #1062 + Library reaction: NOx2018 + Flux pairs: NH2OH(19), H2NO(17); O(28), OH(27); + rate-constant: + A: 170000000.0 + Ea: 3.01 + b: 1.5 +- equation: HO2(30) + NH2OH(19) <=> H2O2(31) + HNOH(18) + note: |- + Reaction index: Chemkin #235; RMG #1063 + Library reaction: NOx2018 + Flux pairs: HO2(30), H2O2(31); NH2OH(19), HNOH(18); + rate-constant: + A: 29000.0 + Ea: 9.557 + b: 2.69 +- equation: HO2(30) + NH2OH(19) <=> H2O2(31) + H2NO(17) + note: |- + Reaction index: Chemkin #236; RMG #1064 + Library reaction: NOx2018 + Flux pairs: HO2(30), H2O2(31); NH2OH(19), H2NO(17); + rate-constant: + A: 14000.0 + Ea: 6.418 + b: 2.69 +- equation: HO2(30) + HNOH(18) <=> O2(3) + NH2OH(19) + note: |- + Reaction index: Chemkin #237; RMG #1071 + Library reaction: NOx2018 + Flux pairs: HO2(30), O2(3); HNOH(18), NH2OH(19); + rate-constant: + A: 29000.0 + Ea: -1.6 + b: 2.69 +- equation: HO2(30) + H2NO(17) <=> O2(3) + NH2OH(19) + note: |- + Reaction index: Chemkin #238; RMG #1661 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(30), O2(3); H2NO(17), NH2OH(19); + rate-constant: + A: 29000.0 + Ea: -1.599 + b: 2.69 +- equation: N2O(20) (+M) <=> O(28) + N2(2) (+M) + high-P-rate-constant: + A: 790000000000.0 + Ea: 61.54 + b: 0.0 + low-P-rate-constant: + A: 930000000000000.0 + Ea: 60.05 + b: 0.0 + note: |- + Reaction index: Chemkin #239; RMG #158 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), O(28); N2O(20), N2(2); + type: falloff +- equation: O(28) + N2O(20) <=> O2(3) + N2(2) + note: |- + Reaction index: Chemkin #240; RMG #159 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), O2(3); O(28), N2(2); + rate-constant: + A: 1660000000000.0 + Ea: 11.65 + b: 0.0 +- equation: O(28) + N2O(20) <=> NO(14) + NO(14) + note: |- + Reaction index: Chemkin #241; RMG #160 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), NO(14); O(28), NO(14); + rate-constant: + A: 29000000000000.0 + Ea: 23.151 + b: 0.0 +- equation: N2O(20) + OH(27) <=> N2(2) + HO2(30) + note: |- + Reaction index: Chemkin #242; RMG #164 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), HO2(30); OH(27), N2(2); + rate-constant: + A: 0.0129 + Ea: 36.565 + b: 4.72 +- equation: N2O(20) + OH(27) <=> NO(14) + HNO(15) + note: |- + Reaction index: Chemkin #243; RMG #165 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), HNO(15); OH(27), NO(14); + rate-constant: + A: 0.000118 + Ea: 25.039 + b: 4.33 +- equation: O(28) + NNH(9) <=> N2O(20) + H(5) + note: |- + Reaction index: Chemkin #244; RMG #167 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), N2O(20); NNH(9), H(5); + rate-constant: + A: 190000000000000.0 + Ea: -0.022 + b: -0.274 +- equation: NO(14) + NH2(8) <=> N2O(20) + H2(4) + note: |- + Reaction index: Chemkin #245; RMG #232 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), N2O(20); NH2(8), H2(4); + rate-constant: + A: 45.2 + Ea: 1.879 + b: 2.056 +- equation: NO(14) + NH(7) <=> N2O(20) + H(5) + note: |- + Reaction index: Chemkin #246; RMG #233 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), N2O(20); NH(7), H(5); + rate-constant: + A: 180000000000000.0 + Ea: -0.244 + b: -0.351 +- equation: N2O(20) + H(5) <=> N2(2) + OH(27) + note: |- + Reaction index: Chemkin #247; RMG #267 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), OH(27); H(5), N2(2); + rate-constant: + A: 64000000.0 + Ea: 13.492 + b: 1.835 +- equation: HNO(15) + HNO(15) <=> N2O(20) + H2O(29) + note: |- + Reaction index: Chemkin #248; RMG #1077 + Library reaction: NOx2018 + Flux pairs: HNO(15), N2O(20); HNO(15), H2O(29); + rate-constant: + A: 900000000.0 + Ea: 3.1 + b: 0.0 +- equation: NO(14) + N2H2(10) <=> N2O(20) + NH2(8) + note: |- + Reaction index: Chemkin #249; RMG #1107 + Library reaction: NOx2018 + Flux pairs: NO(14), N2O(20); N2H2(10), NH2(8); + rate-constant: + A: 4000000000000.0 + Ea: 11.922 + b: 0.0 +- equation: O2(3) + NNH(9) <=> N2O(20) + OH(27) + note: |- + Reaction index: Chemkin #250; RMG #1649 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: O2(3), N2O(20); NNH(9), OH(27); + rate-constant: + A: 290000000000.0 + Ea: 2.453 + b: -0.34 +- equation: NO(14) + N2O(20) <=> NO2(21) + N2(2) + note: |- + Reaction index: Chemkin #251; RMG #163 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O(20), NO2(21); NO(14), N2(2); + rate-constant: + A: 526000.0 + Ea: 46.286 + b: 2.23 +- equation: NO2(21) + NH2(8) <=> N2O(20) + H2O(29) + note: |- + Reaction index: Chemkin #252; RMG #259 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), N2O(20); NH2(8), H2O(29); + rate-constant: + A: 4.3e+17 + Ea: 0.588 + b: -1.874 +- equation: NO2(21) + NH2(8) <=> NO(14) + H2NO(17) + note: |- + Reaction index: Chemkin #253; RMG #260 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), H2NO(17); NH2(8), NO(14); + rate-constant: + A: 860000000000.0 + Ea: -1.186 + b: 0.11 +- equation: NO2(21) (+M) <=> O(28) + NO(14) (+M) + high-P-rate-constant: + A: 398000000000000.0 + Ea: 72.084 + b: 0.0 + low-P-rate-constant: + A: 3980000000000000.0 + Ea: 60.0 + b: 0.0 + note: |- + Reaction index: Chemkin #254; RMG #262 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), O(28); NO2(21), NO(14); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: NO2(21) + NO2(21) <=> O2(3) + NO(14) + NO(14) + note: |- + Reaction index: Chemkin #255; RMG #263 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), O2(3); NO2(21), NO(14); NO2(21), NO(14); + rate-constant: + A: 4510000000000.0 + Ea: 27.6 + b: 0.0 +- equation: NO2(21) + NH(7) <=> NO(14) + HNO(15) + note: |- + Reaction index: Chemkin #256; RMG #280 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO(15); NH(7), NO(14); + rate-constant: + A: 1250000.0 + Ea: 2.345 + b: 1.96 +- equation: NO2(21) + OH(27) <=> NO(14) + HO2(30) + note: |- + Reaction index: Chemkin #257; RMG #294 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HO2(30); OH(27), NO(14); + rate-constant: + A: 2000000.0 + Ea: 3.0 + b: 2.0 +- equation: NO2(21) + H(5) <=> NO(14) + OH(27) + note: |- + Reaction index: Chemkin #258; RMG #395 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), NO(14); H(5), OH(27); + rate-constant: + A: 130000000000000.0 + Ea: 0.362 + b: 0.0 +- equation: O2(3) + NH(7) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #259; RMG #495 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), NO2(21); NH(7), H(5); + rate-constant: + A: 23000000000.0 + Ea: 2.482 + b: 0.0 +- duplicate: true + equation: O(28) + NO2(21) <=> O2(3) + NO(14) + note: |- + Reaction index: Chemkin #260; RMG #500 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 2589000000000000.0 + Ea: 0.054 + b: -1.035 +- duplicate: true + equation: O(28) + NO2(21) <=> O2(3) + NO(14) + note: |- + Reaction index: Chemkin #261; RMG #500 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 4.242e+16 + Ea: 12.169 + b: -0.861 +- equation: NO2(21) + NH(7) <=> N2O(20) + OH(27) + note: |- + Reaction index: Chemkin #262; RMG #1055 + Library reaction: NOx2018 + Flux pairs: NO2(21), N2O(20); NH(7), OH(27); + rate-constant: + A: 4100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(3) + H2NN(11) <=> NO2(21) + NH2(8) + note: |- + Reaction index: Chemkin #263; RMG #1116 + Library reaction: NOx2018 + Flux pairs: O2(3), NO2(21); H2NN(11), NH2(8); + rate-constant: + A: 1500000000000.0 + Ea: 5.961 + b: 0.0 +- equation: HONO(22) + N2H3(12) <=> NO(14) + H2O(29) + N2H2(10) + note: |- + Reaction index: Chemkin #264; RMG #189 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO(14); N2H3(12), N2H2(10); N2H3(12), H2O(29); + rate-constant: + A: 2.79e-08 + Ea: 11.112 + b: 5.51 +- duplicate: true + equation: NO2(21) + N2H4(13) <=> HONO(22) + N2H3(12) + note: |- + Reaction index: Chemkin #265; RMG #194 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 82.5 + Ea: 8.863 + b: 3.13 +- duplicate: true + equation: NO2(21) + N2H4(13) <=> HONO(22) + N2H3(12) + note: |- + Reaction index: Chemkin #266; RMG #194 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.0328 + Ea: 12.917 + b: 4.0 +- equation: NO2(21) + N2H3(12) <=> HONO(22) + N2H2(10) + note: |- + Reaction index: Chemkin #267; RMG #200 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HONO(22); N2H3(12), N2H2(10); + rate-constant: + A: 2.4e+55 + Ea: -14.397 + b: -16.7 +- duplicate: true + equation: NO2(21) + N2H2(10) <=> HONO(22) + NNH(9) + note: |- + Reaction index: Chemkin #268; RMG #210 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 1.25 + Ea: 10.41 + b: 3.8 +- duplicate: true + equation: NO2(21) + N2H2(10) <=> HONO(22) + NNH(9) + note: |- + Reaction index: Chemkin #269; RMG #210 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.233 + Ea: -0.129 + b: 3.5 +- equation: HONO(22) + NH2(8) <=> NO2(21) + NH3(1) + note: |- + Reaction index: Chemkin #270; RMG #256 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO2(21); NH2(8), NH3(1); + rate-constant: + A: 6400.0 + Ea: -3.2 + b: 2.34 +- equation: NO2(21) + HNO(15) <=> NO(14) + HONO(22) + note: |- + Reaction index: Chemkin #271; RMG #266 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HONO(22); HNO(15), NO(14); + rate-constant: + A: 784.7 + Ea: 3.882 + b: 3.1 +- equation: H(5) + HONO(22) <=> NO2(21) + H2(4) + note: |- + Reaction index: Chemkin #272; RMG #270 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO2(21); H(5), H2(4); + rate-constant: + A: 201000000.0 + Ea: 6.614 + b: 1.55 +- equation: H(5) + HONO(22) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #273; RMG #273 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), HNO(15); H(5), OH(27); + rate-constant: + A: 56400000000.0 + Ea: 4.97 + b: 0.86 +- equation: HONO(22) + HONO(22) <=> NO(14) + NO2(21) + H2O(29) + note: |- + Reaction index: Chemkin #274; RMG #274 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO2(21); HONO(22), H2O(29); HONO(22), NO(14); + rate-constant: + A: 0.349 + Ea: 12.14 + b: 3.64 +- Troe: + A: 0.75 + T1: 1.0e+30 + T2: 1.0e+30 + T3: 1.0e-30 + efficiencies: + Ar: 1.1 + N2(2): 2.0 + NH3(1): 4.0 + equation: NO(14) + OH(27) (+M) <=> HONO(22) (+M) + high-P-rate-constant: + A: 110000000000000.0 + Ea: 0.0 + b: 0.3 + low-P-rate-constant: + A: 3.4e+23 + Ea: 0.0 + b: -2.5 + note: |- + Reaction index: Chemkin #275; RMG #393 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), HONO(22); OH(27), HONO(22); + type: falloff +- equation: HO2(30) + HONO(22) <=> NO2(21) + H2O2(31) + note: |- + Reaction index: Chemkin #276; RMG #440 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO2(21); HO2(30), H2O2(31); + rate-constant: + A: 4.05386e-06 + Ea: 9.267 + b: 5.046 +- equation: HONO(22) + HNOH(18) <=> NO2(21) + NH2OH(19) + note: |- + Reaction index: Chemkin #277; RMG #442 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO2(21); HNOH(18), NH2OH(19); + rate-constant: + A: 2731.65 + Ea: 4.392 + b: 2.311 +- equation: H(5) + HONO(22) <=> NO(14) + H2O(29) + note: |- + Reaction index: Chemkin #278; RMG #446 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO(22), NO(14); H(5), H2O(29); + rate-constant: + A: 502.962 + Ea: 9.894 + b: 3.308 +- equation: NO2(21) + NH2OH(19) <=> HONO(22) + H2NO(17) + note: |- + Reaction index: Chemkin #279; RMG #447 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HONO(22); NH2OH(19), H2NO(17); + rate-constant: + A: 1.28207e-07 + Ea: 5.628 + b: 5.412 +- equation: NO2(21) + H2NO(17) <=> HNO(15) + HONO(22) + note: |- + Reaction index: Chemkin #280; RMG #483 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HONO(22); H2NO(17), HNO(15); + rate-constant: + A: 7.95 + Ea: -3.293 + b: 2.95 +- equation: NH(7) + HONO(22) <=> NO2(21) + NH2(8) + note: |- + Reaction index: Chemkin #281; RMG #1054 + Library reaction: NOx2018 + Flux pairs: HONO(22), NO2(21); NH(7), NH2(8); + rate-constant: + A: 10000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO2(21) + HNOH(18) <=> HNO(15) + HONO(22) + note: |- + Reaction index: Chemkin #282; RMG #1073 + Library reaction: NOx2018 + Flux pairs: NO2(21), HONO(22); HNOH(18), HNO(15); + rate-constant: + A: 600000000000.0 + Ea: 2.0 + b: 0.0 +- equation: NO2(21) + HO2(30) <=> O2(3) + HONO(22) + note: |- + Reaction index: Chemkin #283; RMG #1078 + Library reaction: NOx2018 + Flux pairs: NO2(21), HONO(22); HO2(30), O2(3); + rate-constant: + A: 1.9 + Ea: 3.044 + b: 3.32 +- equation: O(28) + HONO(22) <=> NO2(21) + OH(27) + note: |- + Reaction index: Chemkin #284; RMG #1080 + Library reaction: NOx2018 + Flux pairs: HONO(22), NO2(21); O(28), OH(27); + rate-constant: + A: 12000000000000.0 + Ea: 5.96 + b: 0.0 +- equation: OH(27) + HONO(22) <=> NO2(21) + H2O(29) + note: |- + Reaction index: Chemkin #285; RMG #1081 + Library reaction: NOx2018 + Flux pairs: HONO(22), NO2(21); OH(27), H2O(29); + rate-constant: + A: 1700000000000.0 + Ea: -0.52 + b: 0.0 +- equation: NO2(21) + N2H4(13) <=> HNO2(23) + N2H3(12) + note: |- + Reaction index: Chemkin #286; RMG #185 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO2(23); N2H4(13), N2H3(12); + rate-constant: + A: 0.0241 + Ea: 7.947 + b: 4.14 +- equation: NO2(21) + N2H3(12) <=> HNO2(23) + N2H2(10) + note: |- + Reaction index: Chemkin #287; RMG #201 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO2(23); N2H3(12), N2H2(10); + rate-constant: + A: 51200000.0 + Ea: -2.736 + b: -0.2 +- equation: NO2(21) + NH3(1) <=> HNO2(23) + NH2(8) + note: |- + Reaction index: Chemkin #288; RMG #255 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO2(23); NH3(1), NH2(8); + rate-constant: + A: 4.91 + Ea: 29.88 + b: 3.41 +- equation: HNO2(23) <=> HONO(22) + note: |- + Reaction index: Chemkin #289; RMG #390 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), HONO(22); + rate-constants: + - A: 1.09e+47 + Ea: 52.14 + P: 0.1 atm + b: -11.48 + - A: 1.6e+44 + Ea: 50.78 + P: 0.2154 atm + b: -10.63 + - A: 2.01e+41 + Ea: 49.46 + P: 0.4641 atm + b: -9.74 + - A: 1.65e+38 + Ea: 48.16 + P: 1.0 atm + b: -8.79 + - A: 7.49e+34 + Ea: 46.88 + P: 2.154 atm + b: -7.73 + - A: 2.32e+31 + Ea: 45.68 + P: 4.641 atm + b: -6.6 + - A: 9.05e+27 + Ea: 44.66 + P: 10.0 atm + b: -5.47 + - A: 8.53e+24 + Ea: 43.88 + P: 21.54 atm + b: -4.44 + - A: 2.73e+22 + Ea: 43.38 + P: 46.41 atm + b: -3.55 + - A: 2.67e+20 + Ea: 43.12 + P: 100.0 atm + b: -2.8 + type: pressure-dependent-Arrhenius +- equation: N(6) + HNO2(23) <=> NO2(21) + NH(7) + note: |- + Reaction index: Chemkin #290; RMG #398 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), NO2(21); N(6), NH(7); + rate-constant: + A: 0.0284234 + Ea: 3.279 + b: 4.423 +- equation: NH(7) + HNO2(23) <=> NO2(21) + NH2(8) + note: |- + Reaction index: Chemkin #291; RMG #411 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), NO2(21); NH(7), NH2(8); + rate-constant: + A: 73.1449 + Ea: -0.515 + b: 3.491 +- equation: NO2(21) + HNO(15) <=> NO(14) + HNO2(23) + note: |- + Reaction index: Chemkin #292; RMG #434 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO2(23); HNO(15), NO(14); + rate-constant: + A: 175.432 + Ea: 7.491 + b: 3.222 +- equation: NO2(21) + N2H2(10) <=> HNO2(23) + NNH(9) + note: |- + Reaction index: Chemkin #293; RMG #436 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO2(23); N2H2(10), NNH(9); + rate-constant: + A: 0.000226061 + Ea: 4.498 + b: 4.912 +- equation: NO2(21) + HNO2(23) <=> NO2(21) + HONO(22) + note: |- + Reaction index: Chemkin #294; RMG #437 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), HONO(22); NO2(21), NO2(21); + rate-constant: + A: 1.74489e-21 + Ea: 16.818 + b: 9.442 +- equation: HO2(30) + HNO2(23) <=> NO2(21) + H2O2(31) + note: |- + Reaction index: Chemkin #295; RMG #441 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), NO2(21); HO2(30), H2O2(31); + rate-constant: + A: 0.00213862 + Ea: 0.208 + b: 4.537 +- equation: HNO2(23) + H2NO(17) <=> NO2(21) + NH2OH(19) + note: |- + Reaction index: Chemkin #296; RMG #443 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), NO2(21); H2NO(17), NH2OH(19); + rate-constant: + A: 4.95354e-05 + Ea: 1.247 + b: 4.886 +- equation: HNO2(23) + H2NO(17) <=> HONO(22) + HNOH(18) + note: |- + Reaction index: Chemkin #297; RMG #466 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO2(23), HONO(22); H2NO(17), HNOH(18); + rate-constant: + A: 0.855685 + Ea: -2.051 + b: 3.382 +- equation: HO2(30) + HNO(15) <=> OH(27) + HNO2(23) + note: |- + Reaction index: Chemkin #298; RMG #1076 + Library reaction: NOx2018 + Flux pairs: HO2(30), HNO2(23); HNO(15), OH(27); + rate-constant: + A: 2000.0 + Ea: 8.98 + b: 2.36 +- equation: NO2(21) + HO2(30) <=> O2(3) + HNO2(23) + note: |- + Reaction index: Chemkin #299; RMG #1079 + Library reaction: NOx2018 + Flux pairs: NO2(21), HNO2(23); HO2(30), O2(3); + rate-constant: + A: 19.0 + Ea: 4.983 + b: 3.26 +- equation: NO2(21) + H2(4) <=> H(5) + HNO2(23) + note: |- + Reaction index: Chemkin #300; RMG #1082 + Library reaction: NOx2018 + Flux pairs: NO2(21), HNO2(23); H2(4), H(5); + rate-constant: + A: 240.0 + Ea: 31.1 + b: 3.15 +- equation: O(28) + HNO2(23) <=> NO2(21) + OH(27) + note: |- + Reaction index: Chemkin #301; RMG #1083 + Library reaction: NOx2018 + Flux pairs: HNO2(23), NO2(21); O(28), OH(27); + rate-constant: + A: 170000000.0 + Ea: 2.0 + b: 1.5 +- equation: OH(27) + HNO2(23) <=> NO2(21) + H2O(29) + note: |- + Reaction index: Chemkin #302; RMG #1084 + Library reaction: NOx2018 + Flux pairs: HNO2(23), NO2(21); OH(27), H2O(29); + rate-constant: + A: 40000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO2(21) + NO2(21) <=> NO(14) + NO3(24) + note: |- + Reaction index: Chemkin #303; RMG #264 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), NO3(24); NO2(21), NO(14); + rate-constant: + A: 10000000000000.0 + Ea: 25.8 + b: 0.0 +- Troe: + A: 0.71 + T1: 1700.0 + T2: 1.0e+30 + T3: 1.0e-30 + equation: O(28) + NO2(21) (+M) <=> NO3(24) (+M) + high-P-rate-constant: + A: 3500000000000.0 + Ea: 0.0 + b: 0.24 + low-P-rate-constant: + A: 2.5e+20 + Ea: 0.0 + b: -1.5 + note: |- + Reaction index: Chemkin #304; RMG #1085 + Library reaction: NOx2018 + Flux pairs: O(28), NO3(24); NO2(21), NO3(24); + Reaction library: 'NOx2018' + type: falloff +- equation: NO3(24) + H(5) <=> NO2(21) + OH(27) + note: |- + Reaction index: Chemkin #305; RMG #1086 + Library reaction: NOx2018 + Flux pairs: NO3(24), NO2(21); H(5), OH(27); + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + NO3(24) <=> O2(3) + NO2(21) + note: |- + Reaction index: Chemkin #306; RMG #1087 + Library reaction: NOx2018 + Flux pairs: NO3(24), NO2(21); O(28), O2(3); + rate-constant: + A: 10000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO3(24) + OH(27) <=> NO2(21) + HO2(30) + note: |- + Reaction index: Chemkin #307; RMG #1088 + Library reaction: NOx2018 + Flux pairs: NO3(24), NO2(21); OH(27), HO2(30); + rate-constant: + A: 14000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO3(24) + HO2(30) <=> O2(3) + NO2(21) + OH(27) + note: |- + Reaction index: Chemkin #308; RMG #1089 + Library reaction: NOx2018 + Flux pairs: NO3(24), NO2(21); HO2(30), OH(27); HO2(30), O2(3); + rate-constant: + A: 1500000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO2(21) + NO3(24) <=> O2(3) + NO(14) + NO2(21) + note: |- + Reaction index: Chemkin #309; RMG #1090 + Library reaction: NOx2018 + Flux pairs: NO3(24), NO2(21); NO2(21), NO(14); NO2(21), O2(3); + rate-constant: + A: 50000000000.0 + Ea: 2.94 + b: 0.0 +- equation: NO3(24) + N2H4(13) <=> HONO2(25) + N2H3(12) + note: |- + Reaction index: Chemkin #310; RMG #195 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(24), HONO2(25); N2H4(13), N2H3(12); + rate-constant: + A: 12800.0 + Ea: -2.947 + b: 2.53 +- equation: NO3(24) + NH3(1) <=> HONO2(25) + NH2(8) + note: |- + Reaction index: Chemkin #311; RMG #257 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(24), HONO2(25); NH3(1), NH2(8); + rate-constants: + - A: 2.57 + Ea: 0.964 + P: 0.001316 atm + b: 3.61 + - A: 5.67 + Ea: 1.598 + P: 0.013158 atm + b: 3.53 + - A: 4.61 + Ea: 1.691 + P: 0.131579 atm + b: 3.56 + - A: 4.06 + Ea: 1.689 + P: 1.0 atm + b: 3.57 + - A: 3.85 + Ea: 1.679 + P: 10.0 atm + b: 3.58 + - A: 3.63 + Ea: 1.669 + P: 100.0 atm + b: 3.59 + type: pressure-dependent-Arrhenius +- equation: HONO2(25) + NH2(8) <=> HONO(22) + H2NO(17) + note: |- + Reaction index: Chemkin #312; RMG #258 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), HONO(22); NH2(8), H2NO(17); + rate-constants: + - A: 89100.0 + Ea: 24.641 + P: 0.001316 atm + b: 2.0 + - A: 13600000.0 + Ea: 26.39 + P: 0.013158 atm + b: 1.4 + - A: 509000000.0 + Ea: 28.353 + P: 0.131579 atm + b: 0.99 + - A: 173000000.0 + Ea: 29.562 + P: 1.0 atm + b: 1.17 + - A: 71700.0 + Ea: 29.87 + P: 10.0 atm + b: 2.19 + - A: 0.0346 + Ea: 28.946 + P: 100.0 atm + b: 4.04 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: NO2(21) + HONO(22) <=> NO(14) + HONO2(25) + note: |- + Reaction index: Chemkin #313; RMG #265 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 303.0 + Ea: 32.644 + b: 3.33 +- duplicate: true + equation: NO2(21) + HONO(22) <=> NO(14) + HONO2(25) + note: |- + Reaction index: Chemkin #314; RMG #265 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 200.0 + Ea: 30.692 + b: 3.28 +- equation: H(5) + HONO2(25) <=> NO3(24) + H2(4) + note: |- + Reaction index: Chemkin #315; RMG #275 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), NO3(24); H(5), H2(4); + rate-constant: + A: 556000000.0 + Ea: 16.4 + b: 1.53 +- equation: H(5) + HONO2(25) <=> OH(27) + HONO(22) + note: |- + Reaction index: Chemkin #316; RMG #276 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), HONO(22); H(5), OH(27); + rate-constant: + A: 382000.0 + Ea: 6.977 + b: 2.3 +- equation: H(5) + HONO2(25) <=> NO2(21) + H2O(29) + note: |- + Reaction index: Chemkin #317; RMG #277 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), NO2(21); H(5), H2O(29); + rate-constant: + A: 60.8 + Ea: 6.286 + b: 3.29 +- duplicate: true + equation: O3(32) + HONO(22) <=> O2(3) + HONO2(25) + note: |- + Reaction index: Chemkin #318; RMG #289 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.153 + Ea: 21.539 + b: 3.22 +- duplicate: true + equation: O3(32) + HONO(22) <=> O2(3) + HONO2(25) + note: |- + Reaction index: Chemkin #319; RMG #289 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.707 + Ea: 13.127 + b: 3.41 +- equation: OH(27) + HONO2(25) <=> NO3(24) + H2O(29) + note: |- + Reaction index: Chemkin #320; RMG #291 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), NO3(24); OH(27), H2O(29); + rate-constant: + A: 8.73 + Ea: -1.667 + b: 3.5 +- equation: NO2(21) + OH(27) (+M) <=> HONO2(25) (+M) + high-P-rate-constant: + A: 2850000000000000.0 + Ea: -0.042 + b: -0.82 + low-P-rate-constant: + A: 1.2e+42 + Ea: 3.118 + b: -8.8 + note: |- + Reaction index: Chemkin #321; RMG #292 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HONO2(25); OH(27), HONO2(25); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: NO(14) + HO2(30) (+M) <=> HONO2(25) (+M) + high-P-rate-constant: + A: 2850000000000000.0 + Ea: -0.042 + b: -0.82 + low-P-rate-constant: + A: 1.2e+42 + Ea: 3.118 + b: -8.8 + note: |- + Reaction index: Chemkin #322; RMG #349 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), HONO2(25); HO2(30), HONO2(25); + type: falloff +- equation: O(28) + N2H3(12) <=> OH(27) + H2NN(11) + note: |- + Reaction index: Chemkin #323; RMG #1802 + Template reaction: Disproportionation + Flux pairs: O(28), OH(27); N2H3(12), H2NN(11); + Estimated from 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 + rate-constant: + A: 170000000.0 + Ea: 2.18 + b: 1.5 +- equation: O(28) + HON(16) <=> NO(14) + OH(27) + note: |- + Reaction index: Chemkin #324; RMG #1810 + Template reaction: Disproportionation + Flux pairs: O(28), OH(27); HON(16), NO(14); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + HON(16) <=> NO(14) + H2O(29) + note: |- + Reaction index: Chemkin #325; RMG #1813 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); OH(27), H2O(29); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: O(28) + HNOH(18) <=> OH(27) + HON(16) + note: |- + Reaction index: Chemkin #326; RMG #1814 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); O(28), OH(27); + Estimated using template [N3s_rad_H;O_atom_triplet] for rate rule [N3s_rad_H_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 7000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(27) + HNOH(18) <=> HON(16) + H2O(29) + note: |- + Reaction index: Chemkin #327; RMG #1818 + Template reaction: H_Abstraction + Flux pairs: OH(27), H2O(29); HNOH(18), HON(16); + Estimated using an average for rate rule [N3s_rad_H_pri;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + HONO2(25) <=> NO3(24) + OH(27) + note: |- + Reaction index: Chemkin #328; RMG #1832 + Template reaction: H_Abstraction + Flux pairs: HONO2(25), NO3(24); O(28), OH(27); + From training reaction 657 used for O/H/OneDeN;O_atom_triplet + Exact match found for rate rule [O/H/OneDeN;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: HO2(30) + NH(7) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #329; RMG #1868 + Template reaction: Birad_R_Recombination + Flux pairs: NH(7), OH(27); HO2(30), OH(27); + Estimated using template [O_rad/NonDe;Birad] for rate rule [O_rad/NonDe;N_birad/H] + Euclidian distance = 2.0 + family: Birad_R_Recombination + rate-constant: + A: 1355705000.0 + Ea: -2.861 + b: 1.408 +- equation: O2(3) + H2NN(11) <=> HO2(30) + NNH(9) + note: |- + Reaction index: Chemkin #330; RMG #1873 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); O2(3), HO2(30); + Estimated using average of templates [X_H;O2b] + [N5dc_H;Y_rad] for rate rule [N5dc_H;O2b] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2520309000.0 + Ea: 28.205 + b: 1.199 +- equation: O2(3) + N2H3(12) <=> HO2(30) + N2H2(10) + note: |- + Reaction index: Chemkin #331; RMG #1876 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 28920000000000.0 + Ea: 20.696 + b: 0.0 +- equation: O2(3) + N2H3(12) <=> HO2(30) + H2NN(11) + note: |- + Reaction index: Chemkin #332; RMG #1880 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 14460000000000.0 + Ea: 34.113 + b: 0.0 +- equation: HO2(30) + N2H3(12) <=> H2O2(31) + H2NN(11) + note: |- + Reaction index: Chemkin #333; RMG #1885 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); HO2(30), H2O2(31); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 2.885 + b: 2.69 +- equation: O2(3) + HON(16) <=> NO(14) + HO2(30) + note: |- + Reaction index: Chemkin #334; RMG #1889 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: HO2(30) + HNO(15) <=> NO(14) + H2O2(31) + note: |- + Reaction index: Chemkin #335; RMG #1890 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); HNO(15), NO(14); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -1.19 + b: 2.0 +- equation: HO2(30) + HON(16) <=> NO(14) + H2O2(31) + note: |- + Reaction index: Chemkin #336; RMG #1891 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); HO2(30), H2O2(31); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HO2(30) + HON(16) <=> O2(3) + HNOH(18) + note: |- + Reaction index: Chemkin #337; RMG #1892 + Template reaction: H_Abstraction + Flux pairs: HON(16), HNOH(18); HO2(30), O2(3); + Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 49497470000.0 + Ea: -1.637 + b: 0.0 +- equation: HO2(30) + HNOH(18) <=> HON(16) + H2O2(31) + note: |- + Reaction index: Chemkin #338; RMG #1894 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); HNOH(18), HON(16); + Estimated using template [N3s_rad_H_pri;O_rad] for rate rule [N3s_rad_H_pri;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO3(24) + HO2(30) <=> O2(3) + HONO2(25) + note: |- + Reaction index: Chemkin #339; RMG #1904 + Template reaction: H_Abstraction + Flux pairs: NO3(24), HONO2(25); HO2(30), O2(3); + Estimated using average of templates [X_H;O_rad/OneDeN] + [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 274847.1 + Ea: 3.422 + b: 1.877 +- equation: NO3(24) + H2O2(31) <=> HO2(30) + HONO2(25) + note: |- + Reaction index: Chemkin #340; RMG #1905 + Template reaction: H_Abstraction + Flux pairs: H2O2(31), HO2(30); NO3(24), HONO2(25); + Estimated using template [H2O2;O_rad/OneDe] for rate rule [H2O2;O_rad/OneDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.2097 + Ea: 19.545 + b: 3.75 +- equation: HON(16) + NH2(8) <=> NO(14) + NH3(1) + note: |- + Reaction index: Chemkin #341; RMG #1924 + Template reaction: Disproportionation + Flux pairs: NH2(8), NH3(1); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: HON(16) + NH3(1) <=> NH2(8) + HNOH(18) + note: |- + Reaction index: Chemkin #342; RMG #1927 + Template reaction: H_Abstraction + Flux pairs: HON(16), HNOH(18); NH3(1), NH2(8); + From training reaction 3079 used for NH3;Y_1centerbirad + Exact match found for rate rule [NH3;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 7.14 + Ea: 26.536 + b: 3.59 +- equation: N(6) + NNH(9) <=> N2(2) + NH(7) + note: |- + Reaction index: Chemkin #343; RMG #1944 + Template reaction: Disproportionation + Flux pairs: N(6), NH(7); NNH(9), N2(2); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: NNH(9) + NNH(9) <=> N2(2) + N2H2(10) + note: |- + Reaction index: Chemkin #344; RMG #1948 + Template reaction: Disproportionation + Flux pairs: NNH(9), N2H2(10); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + rate-constant: + A: 363330000.0 + Ea: 0.0 + b: 1.265 +- equation: NNH(9) + NNH(9) <=> N2(2) + H2NN(11) + note: |- + Reaction index: Chemkin #345; RMG #1949 + Template reaction: Disproportionation + Flux pairs: NNH(9), H2NN(11); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 726660000.0 + Ea: 0.0 + b: 1.265 +- equation: NNH(9) + N2H3(12) <=> N2(2) + N2H4(13) + note: |- + Reaction index: Chemkin #346; RMG #1952 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H4(13); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + rate-constant: + A: 363330000.0 + Ea: 0.0 + b: 1.265 +- equation: HON(16) + NNH(9) <=> N2(2) + HNOH(18) + note: |- + Reaction index: Chemkin #347; RMG #1961 + Template reaction: Disproportionation + Flux pairs: HON(16), HNOH(18); NNH(9), N2(2); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O + rate-constant: + A: 10895100000.0 + Ea: 0.0 + b: 1.014 +- equation: NNH(9) + H2NO(17) <=> N2(2) + NH2OH(19) + note: |- + Reaction index: Chemkin #348; RMG #1963 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); NNH(9), N2(2); + Estimated from 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 + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: NNH(9) + HNOH(18) <=> N2(2) + NH2OH(19) + note: |- + Reaction index: Chemkin #349; RMG #1964 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: NO2(21) + NNH(9) <=> N2(2) + HONO(22) + note: |- + Reaction index: Chemkin #350; RMG #1969 + Template reaction: Disproportionation + Flux pairs: NO2(21), HONO(22); NNH(9), N2(2); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: NO2(21) + NNH(9) <=> N2(2) + HNO2(23) + note: |- + Reaction index: Chemkin #351; RMG #1971 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: NO3(24) + NNH(9) <=> N2(2) + HONO2(25) + note: |- + Reaction index: Chemkin #352; RMG #1972 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); NNH(9), N2(2); + Estimated from 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 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 3600000.0 + Ea: 0.0 + b: 2.0 +- equation: H(5) + HON(16) <=> NO(14) + H2(4) + note: |- + Reaction index: Chemkin #353; RMG #1989 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); HON(16), NO(14); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_N-2R!H-u1 + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: H(5) + HNOH(18) <=> HON(16) + H2(4) + note: |- + Reaction index: Chemkin #354; RMG #1990 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); H(5), H2(4); + Estimated using average of templates [N3s_rad_H;H_rad] + [N3s_rad_H_pri;Y_rad] for rate rule [N3s_rad_H_pri;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 120000000000.0 + Ea: 3.97 + b: 0.75 +- equation: N(6) + H2NN(11) <=> NH(7) + NNH(9) + note: |- + Reaction index: Chemkin #355; RMG #2015 + Template reaction: H_Abstraction + Flux pairs: N(6), NH(7); H2NN(11), NNH(9); + Estimated using average of templates [X_H;N_atom_quartet] + [N5dc_H;Y_rad_birad_trirad_quadrad] for rate rule [N5dc_H;N_atom_quartet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 90347530000.0 + Ea: 13.727 + b: 0.832 +- equation: N(6) + N2H3(12) <=> NH(7) + N2H2(10) + note: |- + Reaction index: Chemkin #356; RMG #2016 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H2(10); N(6), NH(7); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 186355200.0 + Ea: 0.0 + b: 1.48 +- equation: N(6) + N2H3(12) <=> NH(7) + H2NN(11) + note: |- + Reaction index: Chemkin #357; RMG #2017 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); N(6), NH(7); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: N(6) + HON(16) <=> NO(14) + NH(7) + note: |- + Reaction index: Chemkin #358; RMG #2019 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); N(6), NH(7); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: N(6) + H2NO(17) <=> NH(7) + HNO(15) + note: |- + Reaction index: Chemkin #359; RMG #2020 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); N(6), NH(7); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 186355200.0 + Ea: 0.0 + b: 1.48 +- equation: N(6) + HNOH(18) <=> NH(7) + HON(16) + note: |- + Reaction index: Chemkin #360; RMG #2022 + Template reaction: H_Abstraction + Flux pairs: N(6), NH(7); HNOH(18), HON(16); + Estimated using average of templates [Xrad_H;N_atom_quartet] + [N3s_rad_H_pri;Y_rad_birad_trirad_quadrad] for rate rule [N3s_rad_H_pri;N_atom_quartet] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 13856410000000.0 + Ea: 10.63 + b: 0.05 +- equation: N(6) + HONO(22) <=> NO2(21) + NH(7) + note: |- + Reaction index: Chemkin #361; RMG #2023 + Template reaction: H_Abstraction + Flux pairs: N(6), NH(7); HONO(22), NO2(21); + Estimated using template [O/H/OneDeN;Y_rad_birad_trirad_quadrad] for rate rule [O/H/OneDeN;N_atom_quartet] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 24933600.0 + Ea: 15.579 + b: 1.67 +- equation: NO3(24) + NH(7) <=> N(6) + HONO2(25) + note: |- + Reaction index: Chemkin #362; RMG #2024 + Template reaction: H_Abstraction + Flux pairs: NH(7), N(6); NO3(24), HONO2(25); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [NH_triplet_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.508719 + Ea: 8.482 + b: 3.755 +- equation: NH(7) + H2NN(11) <=> NNH(9) + NH2(8) + note: |- + Reaction index: Chemkin #363; RMG #2032 + Template reaction: H_Abstraction + Flux pairs: NH(7), NH2(8); H2NN(11), NNH(9); + Estimated using template [N5dc_H;Y_1centerbirad] for rate rule [N5dc_H;NH_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 340000000.0 + Ea: 2.36 + b: 1.5 +- equation: NH(7) + N2H3(12) <=> NH2(8) + H2NN(11) + note: |- + Reaction index: Chemkin #364; RMG #2037 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); NH(7), NH2(8); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 5.071 + b: 0.994 +- equation: NH(7) + HNO(15) <=> NO(14) + NH2(8) + note: |- + Reaction index: Chemkin #365; RMG #2039 + Template reaction: H_Abstraction + Flux pairs: NH(7), NH2(8); HNO(15), NO(14); + Estimated using average of templates [N3d/H/NonDe;NH_triplet] + [N3d/H/NonDeO;Y_1centerbirad] for rate rule [N3d/H/NonDeO;NH_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1039230000.0 + Ea: -0.265 + b: 1.36 +- equation: NH(7) + HON(16) <=> NO(14) + NH2(8) + note: |- + Reaction index: Chemkin #366; RMG #2042 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); NH(7), NH2(8); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 0.0 + b: -0.073 +- equation: NH(7) + HNOH(18) <=> HON(16) + NH2(8) + note: |- + Reaction index: Chemkin #367; RMG #2047 + Template reaction: H_Abstraction + Flux pairs: NH(7), NH2(8); HNOH(18), HON(16); + Estimated using template [N3s_rad_H;Y_1centerbirad] for rate rule [N3s_rad_H_pri;NH_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 7000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO3(24) + NH2(8) <=> NH(7) + HONO2(25) + note: |- + Reaction index: Chemkin #368; RMG #2065 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH(7); NO3(24), HONO2(25); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [NH2_rad_H;O_rad/OneDeN] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1.017438 + Ea: 8.482 + b: 3.755 +- equation: NNH(9) + N2H3(12) <=> N2H2(10) + N2H2(10) + note: |- + Reaction index: Chemkin #369; RMG #2115 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H2(10); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 726660000.0 + Ea: 3.164 + b: 1.265 +- equation: NNH(9) + N2H3(12) <=> H2NN(11) + N2H2(10) + note: |- + Reaction index: Chemkin #370; RMG #2119 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1089990000.0 + Ea: 13.392 + b: 1.265 +- equation: NNH(9) + N2H3(12) <=> H2NN(11) + H2NN(11) + note: |- + Reaction index: Chemkin #371; RMG #2126 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + rate-constant: + A: 363330000.0 + Ea: 31.157 + b: 1.265 +- equation: H2NN(11) + N2H3(12) <=> NNH(9) + N2H4(13) + note: |- + Reaction index: Chemkin #372; RMG #2131 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); N2H3(12), N2H4(13); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: NO(14) + H2NN(11) <=> HNO(15) + NNH(9) + note: |- + Reaction index: Chemkin #373; RMG #2142 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); NO(14), HNO(15); + Estimated using template [N5dc_H;N3_rad] for rate rule [N5dc_H;N3d_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: HON(16) + NNH(9) <=> NO(14) + N2H2(10) + note: |- + Reaction index: Chemkin #374; RMG #2146 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.561 + b: 1.94 +- equation: HON(16) + NNH(9) <=> NO(14) + H2NN(11) + note: |- + Reaction index: Chemkin #375; RMG #2148 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 5.337 + b: 1.94 +- equation: NNH(9) + H2NO(17) <=> HNO(15) + N2H2(10) + note: |- + Reaction index: Chemkin #376; RMG #2150 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 10.468 + b: 1.263 +- equation: NNH(9) + H2NO(17) <=> HNO(15) + H2NN(11) + note: |- + Reaction index: Chemkin #377; RMG #2156 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 25.447 + b: 1.263 +- equation: NNH(9) + HNOH(18) <=> HNO(15) + N2H2(10) + note: |- + Reaction index: Chemkin #378; RMG #2163 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 8.425 + b: 1.94 +- equation: HON(16) + N2H2(10) <=> NNH(9) + HNOH(18) + note: |- + Reaction index: Chemkin #379; RMG #2166 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); HON(16), HNOH(18); + Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 56284990.0 + Ea: 1.947 + b: 1.75 +- equation: NNH(9) + HNOH(18) <=> HNO(15) + H2NN(11) + note: |- + Reaction index: Chemkin #380; RMG #2168 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 21.269 + b: 1.94 +- equation: HON(16) + H2NN(11) <=> NNH(9) + HNOH(18) + note: |- + Reaction index: Chemkin #381; RMG #2172 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); HON(16), HNOH(18); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 340000000.0 + Ea: 2.36 + b: 1.5 +- equation: H2NO(17) + H2NN(11) <=> NNH(9) + NH2OH(19) + note: |- + Reaction index: Chemkin #382; RMG #2178 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); H2NO(17), NH2OH(19); + Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -0.79 + b: 2.0 +- equation: HNOH(18) + H2NN(11) <=> NNH(9) + NH2OH(19) + note: |- + Reaction index: Chemkin #383; RMG #2179 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); HNOH(18), NH2OH(19); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: NO2(21) + H2NN(11) <=> HONO(22) + NNH(9) + note: |- + Reaction index: Chemkin #384; RMG #2201 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); NO2(21), HONO(22); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.678292 + Ea: 8.482 + b: 3.755 +- equation: NO2(21) + H2NN(11) <=> HNO2(23) + NNH(9) + note: |- + Reaction index: Chemkin #385; RMG #2210 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); NO2(21), HNO2(23); + Estimated using template [N5dc_H;Y_rad] for rate rule [N5dc_H;N5dc_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 7655020.0 + Ea: 2.27 + b: 1.828 +- equation: NO3(24) + N2H2(10) <=> HONO2(25) + NNH(9) + note: |- + Reaction index: Chemkin #386; RMG #2215 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); NO3(24), HONO2(25); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/OneDeN] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 14400000.0 + Ea: -1.19 + b: 2.0 +- equation: NO3(24) + H2NN(11) <=> HONO2(25) + NNH(9) + note: |- + Reaction index: Chemkin #387; RMG #2217 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); NO3(24), HONO2(25); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1.017438 + Ea: 8.482 + b: 3.755 +- equation: N2H3(12) + N2H3(12) <=> N2H2(10) + N2H4(13) + note: |- + Reaction index: Chemkin #388; RMG #2222 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H4(13); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 726660000.0 + Ea: 0.199 + b: 1.265 +- equation: NO(14) + N2H3(12) <=> HNO(15) + N2H2(10) + note: |- + Reaction index: Chemkin #389; RMG #2226 + Template reaction: Disproportionation + Flux pairs: NO(14), HNO(15); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 11.959 + b: 2.0 +- equation: HON(16) + N2H3(12) <=> HNOH(18) + N2H2(10) + note: |- + Reaction index: Chemkin #390; RMG #2232 + Template reaction: Disproportionation + Flux pairs: HON(16), HNOH(18); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 31877200000.0 + Ea: 2.389 + b: 0.994 +- equation: H2NO(17) + N2H3(12) <=> N2H2(10) + NH2OH(19) + note: |- + Reaction index: Chemkin #391; RMG #2234 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); N2H3(12), N2H2(10); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 2.357 + b: 2.0 +- equation: HNOH(18) + N2H3(12) <=> N2H2(10) + NH2OH(19) + note: |- + Reaction index: Chemkin #392; RMG #2235 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 1.076 + b: 2.0 +- equation: NO3(24) + N2H3(12) <=> HONO2(25) + N2H2(10) + note: |- + Reaction index: Chemkin #393; RMG #2250 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); N2H3(12), N2H2(10); + Estimated from 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 + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 7200000.0 + Ea: 0.0 + b: 2.0 +- equation: NO(14) + N2H3(12) <=> HNO(15) + H2NN(11) + note: |- + Reaction index: Chemkin #394; RMG #2261 + Template reaction: Disproportionation + Flux pairs: NO(14), HNO(15); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 26.428 + b: 2.0 +- equation: HON(16) + N2H3(12) <=> HNOH(18) + H2NN(11) + note: |- + Reaction index: Chemkin #395; RMG #2274 + Template reaction: Disproportionation + Flux pairs: HON(16), HNOH(18); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 9.306 + b: 0.994 +- equation: H2NO(17) + N2H3(12) <=> H2NN(11) + NH2OH(19) + note: |- + Reaction index: Chemkin #396; RMG #2279 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); N2H3(12), H2NN(11); + Estimated from 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 + rate-constant: + A: 1200000.0 + Ea: 9.645 + b: 2.0 +- equation: HNOH(18) + N2H3(12) <=> H2NN(11) + NH2OH(19) + note: |- + Reaction index: Chemkin #397; RMG #2280 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 6.7 + b: 2.0 +- equation: NO2(21) + N2H3(12) <=> HONO(22) + H2NN(11) + note: |- + Reaction index: Chemkin #398; RMG #2293 + Template reaction: Disproportionation + Flux pairs: NO2(21), HONO(22); N2H3(12), H2NN(11); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 9.084 + b: 2.0 +- equation: NO2(21) + N2H3(12) <=> HNO2(23) + H2NN(11) + note: |- + Reaction index: Chemkin #399; RMG #2299 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 12.785 + b: 2.0 +- equation: NO3(24) + N2H3(12) <=> HONO2(25) + H2NN(11) + note: |- + Reaction index: Chemkin #400; RMG #2301 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); N2H3(12), H2NN(11); + Estimated from 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 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 3600000.0 + Ea: 2.343 + b: 2.0 +- equation: HON(16) + N2H3(12) <=> NO(14) + N2H4(13) + note: |- + Reaction index: Chemkin #401; RMG #2324 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); N2H3(12), N2H4(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: H2NO(17) + N2H3(12) <=> HNO(15) + N2H4(13) + note: |- + Reaction index: Chemkin #402; RMG #2329 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); N2H3(12), N2H4(13); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 3.576 + b: 1.263 +- equation: HNOH(18) + N2H3(12) <=> HON(16) + N2H4(13) + note: |- + Reaction index: Chemkin #403; RMG #2342 + Template reaction: H_Abstraction + Flux pairs: N2H3(12), N2H4(13); HNOH(18), HON(16); + Estimated using average of templates [N3s_rad_H;N3s_rad_pri] + [N3s_rad_H_pri;N3s_rad] for rate rule [N3s_rad_H_pri;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1861451.0 + Ea: 8.377 + b: 1.965 +- equation: NO(14) + HON(16) <=> NO(14) + HNO(15) + note: |- + Reaction index: Chemkin #404; RMG #2403 + Template reaction: Disproportionation + Flux pairs: NO(14), HNO(15); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 3.034 + b: 1.94 +- equation: NO(14) + HNOH(18) <=> HNO(15) + HNO(15) + note: |- + Reaction index: Chemkin #405; RMG #2411 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); NO(14), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 16.035 + b: 1.94 +- equation: HON(16) + HON(16) <=> NO(14) + HNOH(18) + note: |- + Reaction index: Chemkin #406; RMG #2413 + Template reaction: Disproportionation + Flux pairs: HON(16), HNOH(18); HON(16), NO(14); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 0.89 + b: -0.073 +- equation: HNO(15) + HON(16) <=> NO(14) + HNOH(18) + note: |- + Reaction index: Chemkin #407; RMG #2414 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); HON(16), HNOH(18); + Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 450000000000.0 + Ea: 0.66 + b: 0.72 +- equation: HON(16) + H2NO(17) <=> NO(14) + NH2OH(19) + note: |- + Reaction index: Chemkin #408; RMG #2416 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HON(16) + HNOH(18) <=> NO(14) + NH2OH(19) + note: |- + Reaction index: Chemkin #409; RMG #2417 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: NO2(21) + HON(16) <=> NO(14) + HONO(22) + note: |- + Reaction index: Chemkin #410; RMG #2422 + Template reaction: Disproportionation + Flux pairs: NO2(21), HONO(22); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- equation: NO2(21) + HON(16) <=> NO(14) + HNO2(23) + note: |- + Reaction index: Chemkin #411; RMG #2423 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.117 + b: 1.94 +- equation: NO3(24) + HON(16) <=> NO(14) + HONO2(25) + note: |- + Reaction index: Chemkin #412; RMG #2424 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 88200.0 + Ea: 0.0 + b: 2.69 +- equation: NO3(24) + HNO(15) <=> NO(14) + HONO2(25) + note: |- + Reaction index: Chemkin #413; RMG #2425 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); NO3(24), HONO2(25); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/OneDeN] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 7200000.0 + Ea: -1.19 + b: 2.0 +- equation: HON(16) + HNOH(18) <=> HNO(15) + HNOH(18) + note: |- + Reaction index: Chemkin #414; RMG #2437 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNOH(18); HON(16), HNO(15); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 7.167 + b: -0.073 +- equation: HON(16) + H2NO(17) <=> HNO(15) + HNOH(18) + note: |- + Reaction index: Chemkin #415; RMG #2439 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNOH(18); HON(16), HNO(15); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 31877200000.0 + Ea: 6.437 + b: 0.994 +- duplicate: true + equation: H2NO(17) + HNOH(18) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #416; RMG #2442 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.773 + b: 2.69 +- equation: HNOH(18) + HNOH(18) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #417; RMG #2443 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 2.163 + b: 1.94 +- equation: H2NO(17) + H2NO(17) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #418; RMG #2444 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); H2NO(17), HNO(15); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 6.845 + b: 2.0 +- duplicate: true + equation: H2NO(17) + HNOH(18) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #419; RMG #2445 + Template reaction: Disproportionation + Flux pairs: HNOH(18), NH2OH(19); H2NO(17), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 2.903 + b: 1.263 +- equation: NO2(21) + HNOH(18) <=> HNO(15) + HNO2(23) + note: |- + Reaction index: Chemkin #420; RMG #2455 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 5.925 + b: 1.94 +- equation: NO2(21) + H2NO(17) <=> HNO(15) + HNO2(23) + note: |- + Reaction index: Chemkin #421; RMG #2456 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); H2NO(17), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 7.481 + b: 1.263 +- equation: NO3(24) + HNOH(18) <=> HNO(15) + HONO2(25) + note: |- + Reaction index: Chemkin #422; RMG #2457 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 88200.0 + Ea: 0.0 + b: 2.69 +- equation: NO3(24) + H2NO(17) <=> HNO(15) + HONO2(25) + note: |- + Reaction index: Chemkin #423; RMG #2458 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); H2NO(17), HNO(15); + Estimated from 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 + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 14400000.0 + Ea: 1.192 + b: 2.0 +- equation: HON(16) + NH2OH(19) <=> H2NO(17) + HNOH(18) + note: |- + Reaction index: Chemkin #424; RMG #2464 + Template reaction: H_Abstraction + Flux pairs: HON(16), HNOH(18); NH2OH(19), H2NO(17); + Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: HNOH(18) + HNOH(18) <=> HON(16) + NH2OH(19) + note: |- + Reaction index: Chemkin #425; RMG #2465 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); HNOH(18), NH2OH(19); + Estimated using average of templates [N3s_rad_H;N3s_rad_pri] + [N3s_rad_H_pri;N3s_rad] for rate rule [N3s_rad_H_pri;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1861451.0 + Ea: 8.377 + b: 1.965 +- equation: HON(16) + HONO(22) <=> NO2(21) + HNOH(18) + note: |- + Reaction index: Chemkin #426; RMG #2469 + Template reaction: H_Abstraction + Flux pairs: HON(16), HNOH(18); HONO(22), NO2(21); + Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: HON(16) + HNO2(23) <=> NO2(21) + HNOH(18) + note: |- + Reaction index: Chemkin #427; RMG #2470 + Template reaction: H_Abstraction + Flux pairs: HON(16), HNOH(18); HNO2(23), NO2(21); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 2.36 + b: 1.5 +- equation: NO3(24) + HNOH(18) <=> HON(16) + HONO2(25) + note: |- + Reaction index: Chemkin #428; RMG #2471 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); NO3(24), HONO2(25); + Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] + [N3s_rad_H_pri;O_rad] for rate rule + [N3s_rad_H_pri;O_rad/OneDeN] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 6766440.0 + Ea: 4.241 + b: 1.877 +- duplicate: true + equation: H2NO(17) + HNOH(18) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #429; RMG #2478 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); H2NO(17), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.773 + b: 2.69 +- duplicate: true + equation: H2NO(17) + HNOH(18) <=> HNO(15) + NH2OH(19) + note: |- + Reaction index: Chemkin #430; RMG #2479 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 2.903 + b: 1.263 +- equation: HNOH(18) + NH2OH(19) <=> H2NO(17) + NH2OH(19) + note: |- + Reaction index: Chemkin #431; RMG #2485 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); HNOH(18), NH2OH(19); + Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 2.785 + b: 1.94 +- equation: NO3(24) + NH2OH(19) <=> HONO2(25) + H2NO(17) + note: |- + Reaction index: Chemkin #432; RMG #2505 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); NO3(24), HONO2(25); + Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/NonDeN;O_rad/OneDeN] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.10485 + Ea: 19.545 + b: 3.75 +- equation: HNO2(23) + HNOH(18) <=> NO2(21) + NH2OH(19) + note: |- + Reaction index: Chemkin #433; RMG #2529 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), NH2OH(19); HNO2(23), NO2(21); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 0.87 + b: 1.94 +- equation: NO3(24) + NH2OH(19) <=> HONO2(25) + HNOH(18) + note: |- + Reaction index: Chemkin #434; RMG #2530 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), HNOH(18); NO3(24), HONO2(25); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 174000.0 + Ea: 9.56 + b: 2.69 +- equation: NO3(24) + HONO(22) <=> NO2(21) + HONO2(25) + note: |- + Reaction index: Chemkin #435; RMG #2568 + Template reaction: H_Abstraction + Flux pairs: HONO(22), NO2(21); NO3(24), HONO2(25); + Estimated using template [O_sec;O_rad/OneDe] for rate rule [O/H/OneDeN;O_rad/OneDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.10485 + Ea: 19.545 + b: 3.75 +- equation: NO3(24) + HNO2(23) <=> NO2(21) + HONO2(25) + note: |- + Reaction index: Chemkin #436; RMG #2569 + Template reaction: H_Abstraction + Flux pairs: HNO2(23), NO2(21); NO3(24), HONO2(25); + Estimated using template [X_H;O_rad/OneDeN] for rate rule [N5dc_H;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.508719 + Ea: 8.482 + b: 3.755 +- data: + - - 12.84 + - 0.7976 + - -0.1406 + - -0.003076 + - - -0.509 + - 0.3371 + - 0.02517 + - -0.01329 + - - -0.1526 + - 0.03581 + - 0.01624 + - 0.001841 + - - -0.03699 + - 0.002016 + - 0.002287 + - 0.00102 + - - -0.009513 + - -8.297e-05 + - 0.0001078 + - 0.0001119 + - - -0.002473 + - -5.67e-05 + - -1.509e-05 + - -5.545e-06 + equation: NH(7) + NH2(8) <=> N2H3(12) + note: |- + Reaction index: Chemkin #437; RMG #2653 + PDep reaction: PDepNetwork #164 + Flux pairs: NH(7), N2H3(12); NH2(8), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.453 + - 1.295 + - -0.09933 + - -0.02837 + - - -0.6886 + - 0.1591 + - 0.06878 + - 0.01299 + - - -0.4132 + - -0.0004571 + - 0.004236 + - 0.004346 + - - -0.08543 + - -0.00185 + - -0.0008882 + - -6.966e-05 + - - -0.01914 + - -0.0004308 + - -0.0002828 + - -0.0001411 + - - -0.004433 + - -9.225e-05 + - -5.859e-05 + - -3.05e-05 + equation: H(5) + H2NN(11) <=> N2H3(12) + note: |- + Reaction index: Chemkin #438; RMG #2631 + PDep reaction: PDepNetwork #144 + Flux pairs: H(5), N2H3(12); H2NN(11), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.06 + - 1.272 + - -0.1084 + - -0.02933 + - - -0.2173 + - 0.1384 + - 0.05726 + - 0.00904 + - - -0.08168 + - 0.009092 + - 0.006797 + - 0.003435 + - - -0.02327 + - -0.0003235 + - 0.0002389 + - 0.0004149 + - - -0.006234 + - -0.0003136 + - -0.0001242 + - -4.235e-07 + - - -0.001612 + - -9.215e-05 + - -4.784e-05 + - -1.414e-05 + equation: O(28) + NH2(8) <=> H2NO(17) + note: |- + Reaction index: Chemkin #439; RMG #2618 + PDep reaction: PDepNetwork #78 + Flux pairs: O(28), H2NO(17); NH2(8), H2NO(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.11 + - 1.167 + - -0.09801 + - -0.01037 + - - -0.5992 + - 0.1942 + - 0.04231 + - 0.0002813 + - - -0.1291 + - 8.281e-05 + - 0.00584 + - 0.001475 + - - -0.02804 + - -0.0002144 + - 0.0002692 + - 7.663e-05 + - - -0.009429 + - 0.004003 + - -0.001487 + - 7.838e-05 + - - 0.002886 + - -0.006354 + - 0.002238 + - -8.403e-05 + equation: OH(27) + NH(7) <=> HNOH(18) + note: |- + Reaction index: Chemkin #440; RMG #2610 + PDep reaction: PDepNetwork #59 + Flux pairs: OH(27), HNOH(18); NH(7), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.3 + - 1.485 + - -0.009124 + - -0.00416 + - - -0.4673 + - 0.01175 + - 0.007033 + - 0.003161 + - - -0.08168 + - -0.0007175 + - -0.0004026 + - -0.0001581 + - - -0.01898 + - -9.45e-06 + - -9.078e-06 + - -6.93e-06 + - - -0.004089 + - -2.93e-05 + - -1.738e-05 + - -7.686e-06 + - - -0.001553 + - 2.043e-05 + - 1.2e-05 + - 5.202e-06 + equation: H(5) + HON(16) <=> HNOH(18) + note: |- + Reaction index: Chemkin #441; RMG #2639 + PDep reaction: PDepNetwork #148 + Flux pairs: H(5), HNOH(18); HON(16), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -13.43 + - 1.5 + - 1.696e-15 + - -5.898e-16 + - - -0.2505 + - 3.713e-15 + - -3.557e-15 + - 1.459e-15 + - - -0.08545 + - -2.909e-15 + - 2.889e-15 + - -2.37e-15 + - - -0.01903 + - 3.092e-15 + - -1.84e-15 + - 5.482e-16 + - - -0.007513 + - -3.265e-15 + - 1.194e-15 + - -1.95e-15 + - - -0.005518 + - 2.238e-15 + - -5.906e-16 + - 1.058e-15 + equation: H(5) + H2NO(17) <=> NH2OH(19) + note: |- + Reaction index: Chemkin #442; RMG #2642 + PDep reaction: PDepNetwork #149 + Flux pairs: H(5), NH2OH(19); H2NO(17), NH2OH(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -13.54 + - 1.5 + - 1.471e-15 + - -2.498e-16 + - - -0.1804 + - 2.745e-15 + - -2.569e-15 + - 8.465e-16 + - - -0.06817 + - -2.135e-15 + - 2.128e-15 + - -2.055e-15 + - - -0.01504 + - 2.116e-15 + - -1.807e-15 + - 1.795e-16 + - - -0.006253 + - -2.61e-15 + - 8.002e-16 + - -1.503e-15 + - - -0.004829 + - 1.46e-15 + - -2.49e-16 + - 8.769e-16 + equation: H(5) + HNOH(18) <=> NH2OH(19) + note: |- + Reaction index: Chemkin #443; RMG #2645 + PDep reaction: PDepNetwork #151 + Flux pairs: H(5), NH2OH(19); HNOH(18), NH2OH(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.0 + - 0.6297 + - -0.1065 + - 0.001211 + - - -0.3847 + - 0.2858 + - 0.01006 + - -0.006986 + - - -0.1152 + - 0.04239 + - 0.009236 + - 0.0002662 + - - -0.02884 + - 0.003926 + - 0.001571 + - 0.0004175 + - - -0.01127 + - 0.002304 + - 0.0003146 + - 9.98e-06 + - - -0.008064 + - 0.003183 + - 0.0002844 + - -8.385e-05 + equation: NO2(21) + H(5) <=> HONO(22) + note: |- + Reaction index: Chemkin #444; RMG #2648 + PDep reaction: PDepNetwork #157 + Flux pairs: NO2(21), HONO(22); H(5), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.66 + - 0.3837 + - -0.1104 + - 0.009082 + - - -0.7553 + - 0.07946 + - -0.003672 + - -0.005375 + - - -0.1192 + - 0.02369 + - -0.001887 + - -0.001291 + - - -0.02394 + - 0.006018 + - -0.0007949 + - -4.968e-05 + - - -0.005076 + - 0.001159 + - -5.468e-05 + - -3.143e-05 + - - -0.001133 + - 0.0002501 + - -1.372e-05 + - -6.521e-06 + equation: NO2(21) + H(5) <=> HNO2(23) + note: |- + Reaction index: Chemkin #445; RMG #2650 + PDep reaction: PDepNetwork #158 + Flux pairs: NO2(21), HNO2(23); H(5), HNO2(23); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.18 + - 1.499 + - -0.0007555 + - -0.0003538 + - - -0.2038 + - 0.0007217 + - 0.0004417 + - 0.0002066 + - - -0.03897 + - 1.207e-05 + - 7.486e-06 + - 3.587e-06 + - - -0.008098 + - -4.33e-06 + - -2.645e-06 + - -1.234e-06 + - - -0.004007 + - 3.006e-06 + - 1.84e-06 + - 8.614e-07 + - - -0.003559 + - 6.471e-06 + - 3.961e-06 + - 1.853e-06 + equation: NO3(24) + H(5) <=> HONO2(25) + note: |- + Reaction index: Chemkin #446; RMG #2651 + PDep reaction: PDepNetwork #163 + Flux pairs: NO3(24), HONO2(25); H(5), HONO2(25); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.98 + - -0.01299 + - -0.007848 + - -0.003584 + - - -0.00163 + - 0.01121 + - 0.006726 + - 0.003036 + - - -0.005364 + - -0.0009221 + - -0.0005288 + - -0.000218 + - - -0.001395 + - -4.789e-05 + - -3.278e-05 + - -1.817e-05 + - - -0.0002009 + - -3.304e-05 + - -1.975e-05 + - -8.865e-06 + - - -0.0008209 + - 1.847e-05 + - 1.089e-05 + - 4.746e-06 + equation: H(5) + HON(16) <=> OH(27) + NH(7) + note: |- + Reaction index: Chemkin #447; RMG #2640 + PDep reaction: PDepNetwork #148 + Flux pairs: HON(16), OH(27); H(5), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.419 + - -0.1685 + - -0.08316 + - -0.0248 + - - -0.9097 + - 0.1547 + - 0.0701 + - 0.01593 + - - -0.2593 + - -0.007125 + - 0.0008012 + - 0.003407 + - - -0.04698 + - -0.003587 + - -0.002008 + - -0.0006189 + - - -0.01027 + - -0.0005487 + - -0.0004028 + - -0.0002362 + - - -0.002512 + - -2.591e-05 + - -3.108e-05 + - -2.851e-05 + equation: NH(7) + NH2(8) <=> H(5) + H2NN(11) + note: |- + Reaction index: Chemkin #448; RMG #2654 + PDep reaction: PDepNetwork #164 + Flux pairs: NH2(8), H2NN(11); NH(7), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -12.96 + - -3.652e-16 + - 1.123e-15 + - -1.18e-16 + - - 0.6499 + - 1.803e-15 + - -2.272e-17 + - 1.998e-15 + - - 0.09583 + - -3.999e-16 + - 6.22e-16 + - -2.372e-17 + - - 0.01012 + - 1.652e-15 + - -1.814e-15 + - 2.089e-15 + - - 0.003086 + - -9.759e-16 + - 2.404e-15 + - -4.399e-16 + - - 0.005294 + - 7.426e-16 + - -1.84e-15 + - 2.151e-16 + equation: H(5) + HNOH(18) <=> H(5) + H2NO(17) + note: |- + Reaction index: Chemkin #449; RMG #2647 + PDep reaction: PDepNetwork #151 + Flux pairs: HNOH(18), H2NO(17); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -22.05 + - -1.814e-06 + - -1.112e-06 + - -5.215e-07 + - - 15.42 + - 7.497e-07 + - 4.595e-07 + - 2.156e-07 + - - 0.02936 + - 5.157e-10 + - 3.161e-10 + - 1.484e-10 + - - 0.001614 + - 2.935e-09 + - 1.799e-09 + - 8.439e-10 + - - -0.0005004 + - 3.827e-10 + - 2.346e-10 + - 1.1e-10 + - - -0.0002351 + - 9.871e-11 + - 6.048e-11 + - 2.837e-11 + equation: N2(2) + HNO(15) <=> N2O(20) + NH(7) + note: |- + Reaction index: Chemkin #450; RMG #2676 + PDep reaction: PDepNetwork #123 + Flux pairs: HNO(15), N2O(20); N2(2), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.726 + - 0.1669 + - -0.08352 + - 0.02589 + - - 0.1812 + - -0.1306 + - 0.05934 + - -0.01302 + - - -0.1653 + - -0.01716 + - 0.01258 + - -0.006431 + - - -0.0409 + - 0.005847 + - -0.001287 + - -0.0008705 + - - -0.01051 + - 0.003844 + - -0.001887 + - 0.0006103 + - - -0.002427 + - 0.0009106 + - -0.0005788 + - 0.0003764 + equation: NO[O](250) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #451; RMG #2802 + PDep reaction: PDepNetwork #346 + Flux pairs: NO[O](250), O2(3); NO[O](250), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.38 + - 0.8078 + - -0.1353 + - 0.00361 + - - -0.06913 + - 0.1812 + - 0.05148 + - -0.01089 + - - -0.05324 + - 0.03889 + - 0.002769 + - -0.0005444 + - - -0.01104 + - 0.007012 + - -0.001201 + - 0.0005934 + - - -0.003356 + - 0.001782 + - -7.837e-05 + - 0.0002101 + - - -0.001174 + - 0.0003098 + - 0.0001645 + - 1.192e-05 + equation: O(28) + H2NO(17) <=> NO[O](250) + note: |- + Reaction index: Chemkin #452; RMG #2719 + PDep reaction: PDepNetwork #88 + Flux pairs: O(28), NO[O](250); H2NO(17), NO[O](250); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 0.1734 + - 1.027 + - -0.1374 + - -0.009433 + - - 5.827 + - 0.1538 + - 0.04494 + - -0.001959 + - - -0.02754 + - 0.01249 + - 0.003786 + - 0.0009384 + - - -0.006213 + - 0.002645 + - 0.0003973 + - 6.401e-05 + - - -0.00345 + - 0.001684 + - 0.0002913 + - -2.485e-05 + - - -0.001372 + - 0.0004879 + - 0.0001058 + - 7.658e-07 + equation: NO[O](250) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #453; RMG #2803 + PDep reaction: PDepNetwork #346 + Flux pairs: NO[O](250), OH(27); NO[O](250), HNO(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -25.23 + - -2.846e-06 + - -1.745e-06 + - -8.184e-07 + - - 18.64 + - 1.301e-06 + - 7.975e-07 + - 3.741e-07 + - - 0.06933 + - 6.334e-09 + - 3.883e-09 + - 1.822e-09 + - - 0.01631 + - 6.828e-10 + - 4.185e-10 + - 1.964e-10 + - - 0.003066 + - 3.597e-10 + - 2.205e-10 + - 1.034e-10 + - - 0.0004233 + - 7.163e-10 + - 4.39e-10 + - 2.059e-10 + equation: N2(2) + HONO(22) <=> N2O(20) + HON(16) + note: |- + Reaction index: Chemkin #454; RMG #2817 + PDep reaction: PDepNetwork #131 + Flux pairs: HONO(22), N2O(20); N2(2), HON(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -15.81 + - -0.0008146 + - -0.0004985 + - -0.0002332 + - - 13.56 + - 0.0001406 + - 8.524e-05 + - 3.918e-05 + - - 0.1135 + - -0.0003136 + - -0.0001915 + - -8.922e-05 + - - 0.0201 + - -9.428e-06 + - -5.992e-06 + - -2.989e-06 + - - 0.003306 + - -1.589e-06 + - -9.191e-07 + - -3.857e-07 + - - 0.0005615 + - 1.796e-06 + - 1.106e-06 + - 5.226e-07 + equation: N2(2) + HONO(22) <=> NO2(21) + NNH(9) + note: |- + Reaction index: Chemkin #455; RMG #2865 + PDep reaction: PDepNetwork #132 + Flux pairs: HONO(22), NO2(21); N2(2), NNH(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 0.5802 + - -0.0008991 + - -0.0005501 + - -0.0002572 + - - 5.866 + - -0.001411 + - -0.0008629 + - -0.0004033 + - - 0.07237 + - -0.0008584 + - -0.0005247 + - -0.0002449 + - - 0.01185 + - -0.0004445 + - -0.0002714 + - -0.0001265 + - - 0.0001496 + - -0.0002026 + - -0.0001236 + - -5.744e-05 + - - -0.001363 + - -8.16e-05 + - -4.966e-05 + - -2.3e-05 + equation: O2(3) + N2H3(12) <=> HO2(30) + N2H2(10) + note: |- + Reaction index: Chemkin #456; RMG #2884 + PDep reaction: PDepNetwork #139 + Flux pairs: O2(3), HO2(30); N2H3(12), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.42 + - -0.01478 + - -0.008929 + - -0.004079 + - - 0.3199 + - 0.01443 + - 0.008662 + - 0.003909 + - - 0.04206 + - -0.002002 + - -0.001161 + - -0.0004902 + - - 0.007765 + - -5.593e-05 + - -4.537e-05 + - -3.04e-05 + - - 0.001479 + - -2.15e-05 + - -1.247e-05 + - -5.303e-06 + - - 0.0002649 + - -1.2e-05 + - -7.319e-06 + - -3.398e-06 + equation: H(5) + NO[O](250) <=> HO2(30) + NH2(8) + note: |- + Reaction index: Chemkin #457; RMG #2899 + PDep reaction: PDepNetwork #348 + Flux pairs: NO[O](250), HO2(30); H(5), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: OH(27) + H2NO(17) <=> NH2OOH(134) + note: |- + Reaction index: Chemkin #458; RMG #392 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), NH2OOH(134); H2NO(17), NH2OOH(134); + rate-constants: + - A: 6.07e+24 + Ea: 1.366 + P: 0.098692 atm + b: -5.64 + - A: 3.37e+26 + Ea: 1.303 + P: 0.986923 atm + b: -5.84 + - A: 2.18e+28 + Ea: 1.528 + P: 9.869233 atm + b: -6.07 + - A: 1.98e+29 + Ea: 1.93 + P: 98.692327 atm + b: -6.02 + - A: 1.48e+29 + Ea: 2.121 + P: 296.07698 atm + b: -5.82 + type: pressure-dependent-Arrhenius +- equation: O(28) + NH2OOH(134) <=> OH(27) + NO[O](250) + note: |- + Reaction index: Chemkin #459; RMG #2723 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); O(28), OH(27); + From training reaction 205 used for O/H/NonDeO;O_atom_triplet + Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(27) + NH2OOH(134) <=> H2O(29) + NO[O](250) + note: |- + Reaction index: Chemkin #460; RMG #2726 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); OH(27), H2O(29); + From training reaction 206 used for O/H/NonDeO;O_pri_rad + Exact match found for rate rule [O/H/NonDeO;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(30) + NO[O](250) <=> O2(3) + NH2OOH(134) + note: |- + Reaction index: Chemkin #461; RMG #2727 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HO2(30), O2(3); + From training reaction 404 used for Orad_O_H;O_rad/NonDeO + Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 17500000000.0 + Ea: -3.275 + b: 0.0 +- equation: HO2(30) + NH2OOH(134) <=> H2O2(31) + NO[O](250) + note: |- + Reaction index: Chemkin #462; RMG #2729 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); HO2(30), H2O2(31); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: NH2(8) + NH2OOH(134) <=> NO[O](250) + NH3(1) + note: |- + Reaction index: Chemkin #463; RMG #2730 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); NH2(8), NH3(1); + Estimated using template [O_sec;NH2_rad] for rate rule [O/H/NonDeO;NH2_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 2.785 + b: 1.94 +- equation: H(5) + NH2OOH(134) <=> H2(4) + NO[O](250) + note: |- + Reaction index: Chemkin #464; RMG #2734 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); H(5), H2(4); + From training reaction 203 used for O/H/NonDeO;H_rad + Exact match found for rate rule [O/H/NonDeO;H_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 54000000000.0 + Ea: 1.86 + b: 0.0 +- equation: NH(7) + NO[O](250) <=> N(6) + NH2OOH(134) + note: |- + Reaction index: Chemkin #465; RMG #2739 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); NH(7), N(6); + Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] + [NH_triplet_H;O_rad] for rate rule [NH_triplet_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 78700.17 + Ea: 3.685 + b: 2.261 +- equation: NH(7) + NH2OOH(134) <=> NH2(8) + NO[O](250) + note: |- + Reaction index: Chemkin #466; RMG #2741 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); NH(7), NH2(8); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;NH_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: NNH(9) + NO[O](250) <=> N2(2) + NH2OOH(134) + note: |- + Reaction index: Chemkin #467; RMG #2744 + Template reaction: Disproportionation + Flux pairs: NNH(9), N2(2); NO[O](250), NH2OOH(134); + Estimated from 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 + rate-constant: + A: 14000.0 + Ea: 0.0 + b: 2.69 +- equation: NO[O](250) + N2H2(10) <=> NNH(9) + NH2OOH(134) + note: |- + Reaction index: Chemkin #468; RMG #2753 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); N2H2(10), NNH(9); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 4800000.0 + Ea: -1.19 + b: 2.0 +- equation: NO[O](250) + H2NN(11) <=> NNH(9) + NH2OOH(134) + note: |- + Reaction index: Chemkin #469; RMG #2757 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); H2NN(11), NNH(9); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 430714.2 + Ea: 4.185 + b: 2.16 +- equation: NO[O](250) + N2H3(12) <=> N2H2(10) + NH2OOH(134) + note: |- + Reaction index: Chemkin #470; RMG #2760 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H2(10); NO[O](250), NH2OOH(134); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58000.0 + Ea: 0.0 + b: 2.69 +- equation: NO[O](250) + N2H3(12) <=> H2NN(11) + NH2OOH(134) + note: |- + Reaction index: Chemkin #471; RMG #2764 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); NO[O](250), NH2OOH(134); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 3.09 + b: 2.69 +- equation: NO[O](250) + N2H4(13) <=> NH2OOH(134) + N2H3(12) + note: |- + Reaction index: Chemkin #472; RMG #2768 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); N2H4(13), N2H3(12); + From training reaction 724 used for N3s/H2/NonDeN;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 116000.0 + Ea: -1.6 + b: 2.69 +- equation: HNO(15) + NO[O](250) <=> NO(14) + NH2OOH(134) + note: |- + Reaction index: Chemkin #473; RMG #2773 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HNO(15), NO(14); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -1.19 + b: 2.0 +- equation: HON(16) + NO[O](250) <=> NO(14) + NH2OOH(134) + note: |- + Reaction index: Chemkin #474; RMG #2774 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); NO[O](250), NH2OOH(134); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: H2NO(17) + NO[O](250) <=> HNO(15) + NH2OOH(134) + note: |- + Reaction index: Chemkin #475; RMG #2776 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); NO[O](250), NH2OOH(134); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58000.0 + Ea: 0.037 + b: 2.69 +- equation: HNOH(18) + NO[O](250) <=> HNO(15) + NH2OOH(134) + note: |- + Reaction index: Chemkin #476; RMG #2780 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); NO[O](250), NH2OOH(134); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.023 + b: 2.69 +- equation: HNOH(18) + NO[O](250) <=> HON(16) + NH2OOH(134) + note: |- + Reaction index: Chemkin #477; RMG #2781 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HNOH(18), HON(16); + Estimated using template [N3s_rad_H_pri;O_rad] for rate rule [N3s_rad_H_pri;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NO[O](250) + NH2OH(19) <=> H2NO(17) + NH2OOH(134) + note: |- + Reaction index: Chemkin #478; RMG #2783 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); NH2OH(19), H2NO(17); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 14000.0 + Ea: 15.62 + b: 2.69 +- equation: NO[O](250) + NH2OH(19) <=> HNOH(18) + NH2OOH(134) + note: |- + Reaction index: Chemkin #479; RMG #2784 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); NH2OH(19), HNOH(18); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- equation: HONO(22) + NO[O](250) <=> NO2(21) + NH2OOH(134) + note: |- + Reaction index: Chemkin #480; RMG #2794 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HONO(22), NO2(21); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 4486.829 + Ea: 5.736 + b: 2.72 +- equation: HNO2(23) + NO[O](250) <=> NO2(21) + NH2OOH(134) + note: |- + Reaction index: Chemkin #481; RMG #2797 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HNO2(23), NO2(21); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 215357.1 + Ea: 4.185 + b: 2.16 +- equation: NO3(24) + NH2OOH(134) <=> HONO2(25) + NO[O](250) + note: |- + Reaction index: Chemkin #482; RMG #2799 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); NO3(24), HONO2(25); + Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.10485 + Ea: 19.545 + b: 3.75 +- data: + - - 12.59 + - 0.7672 + - -0.1203 + - -0.003238 + - - -0.674 + - 0.4228 + - 0.0266 + - -0.0137 + - - -0.1908 + - 0.04947 + - 0.02186 + - 0.00266 + - - -0.04656 + - -0.001027 + - 0.002614 + - 0.001651 + - - -0.009414 + - -0.002208 + - -0.0004695 + - 0.0001278 + - - -0.0009493 + - -0.0008428 + - -0.0002809 + - -5.365e-05 + equation: HO2(30) + NH2(8) <=> NH2OOH(134) + note: |- + Reaction index: Chemkin #483; RMG #2893 + PDep reaction: PDepNetwork #97 + Flux pairs: HO2(30), NH2OOH(134); NH2(8), NH2OOH(134); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.75 + - 1.485 + - -0.009033 + - -0.004125 + - - -0.2338 + - 0.01452 + - 0.008715 + - 0.003932 + - - -0.03929 + - -0.001983 + - -0.001149 + - -0.0004842 + - - -0.006245 + - -5.562e-05 + - -4.516e-05 + - -3.028e-05 + - - 0.0007194 + - -2.268e-05 + - -1.32e-05 + - -5.644e-06 + - - 0.001579 + - -1.262e-05 + - -7.699e-06 + - -3.576e-06 + equation: H(5) + NO[O](250) <=> NH2OOH(134) + note: |- + Reaction index: Chemkin #484; RMG #2898 + PDep reaction: PDepNetwork #348 + Flux pairs: H(5), NH2OOH(134); NO[O](250), NH2OOH(134); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -3.999 + - -1.023e-05 + - -6.272e-06 + - -2.942e-06 + - - 7.155 + - -1.703e-05 + - -1.044e-05 + - -4.895e-06 + - - 0.09958 + - -1.138e-05 + - -6.973e-06 + - -3.271e-06 + - - 0.0229 + - -6.595e-06 + - -4.042e-06 + - -1.896e-06 + - - 0.004602 + - -3.462e-06 + - -2.122e-06 + - -9.952e-07 + - - 0.0009915 + - -1.684e-06 + - -1.032e-06 + - -4.84e-07 + equation: O2(3) + N2H3(12) <=> HO2(30) + H2NN(11) + note: |- + Reaction index: Chemkin #485; RMG #2963 + PDep reaction: PDepNetwork #140 + Flux pairs: O2(3), HO2(30); N2H3(12), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -17.11 + - -0.000119 + - -7.291e-05 + - -3.42e-05 + - - 13.94 + - 1.053e-05 + - 6.456e-06 + - 3.029e-06 + - - 0.1266 + - 9.722e-06 + - 5.958e-06 + - 2.794e-06 + - - 0.02466 + - 2.377e-06 + - 1.457e-06 + - 6.83e-07 + - - 0.004995 + - 2.633e-07 + - 1.613e-07 + - 7.563e-08 + - - 0.001069 + - -2.996e-08 + - -1.836e-08 + - -8.612e-09 + equation: NO2(21) + NH3(1) <=> HNO(15) + H2NO(17) + note: |- + Reaction index: Chemkin #486; RMG #2980 + PDep reaction: PDepNetwork #113 + Flux pairs: NO2(21), H2NO(17); NH3(1), HNO(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: ONONO2(83) (+M) <=> NO2(21) + NO2(21) (+M) + high-P-rate-constant: + A: 1.69e+23 + Ea: 8.148 + b: -2.43 + low-P-rate-constant: + A: 6.14e+20 + Ea: 3.923 + b: -0.63 + note: |- + Reaction index: Chemkin #487; RMG #192 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(83), NO2(21); ONONO2(83), NO2(21); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: ONONO2(83) (+M) <=> NO(14) + NO3(24) (+M) + high-P-rate-constant: + A: 2.41e+21 + Ea: 31.535 + b: -1.76 + low-P-rate-constant: + A: 2.37e+41 + Ea: 31.704 + b: -7.36 + note: |- + Reaction index: Chemkin #488; RMG #193 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(83), NO(14); ONONO2(83), NO3(24); + Reaction library: 'primaryNitrogenLibrary' + type: falloff +- equation: ONONO2(83) + H2O(29) <=> HONO(22) + HONO2(25) + note: |- + Reaction index: Chemkin #489; RMG #216 + Library reaction: primaryNitrogenLibrary + Flux pairs: ONONO2(83), HONO2(25); H2O(29), HONO(22); + rate-constant: + A: 1930000.0 + Ea: 4.064 + b: 1.88 +- data: + - - -3.583 + - -3.602e-06 + - -2.208e-06 + - -1.036e-06 + - - 6.467 + - 1.861e-06 + - 1.141e-06 + - 5.35e-07 + - - 0.1126 + - 3.247e-08 + - 1.99e-08 + - 9.337e-09 + - - 0.01877 + - 7.572e-09 + - 4.641e-09 + - 2.177e-09 + - - 0.002557 + - 4.061e-10 + - 2.489e-10 + - 1.168e-10 + - - 0.0003989 + - -7.219e-11 + - -4.425e-11 + - -2.076e-11 + equation: HNO(15) + HNO(15) <=> NH(7) + HNO2(23) + note: |- + Reaction index: Chemkin #490; RMG #3012 + PDep reaction: PDepNetwork #310 + Flux pairs: HNO(15), HNO2(23); HNO(15), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.832 + - -0.1432 + - -0.06377 + - -0.01552 + - - 2.147 + - 0.1722 + - 0.07178 + - 0.01403 + - - 0.1098 + - -0.02997 + - -0.007909 + - 0.001587 + - - 0.02373 + - -0.007464 + - -0.004508 + - -0.001629 + - - 0.006706 + - 0.001155 + - 9.174e-05 + - -0.0003164 + - - 0.001681 + - 0.000827 + - 0.0004296 + - 0.000113 + equation: NO(14) + N2H3(12) <=> N2O(20) + NH3(1) + note: |- + Reaction index: Chemkin #491; RMG #3326 + PDep reaction: PDepNetwork #267 + Flux pairs: NO(14), N2O(20); N2H3(12), NH3(1); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: OH(27) + NH2(8) <=> NH(S)(80) + H2O(29) + note: |- + Reaction index: Chemkin #492; RMG #172 + Library reaction: primaryNitrogenLibrary + Flux pairs: OH(27), H2O(29); NH2(8), NH(S)(80); + rate-constant: + A: 6540000000.0 + Ea: 1.055 + b: 2.145 +- equation: H(5) + NH2(8) <=> NH(S)(80) + H2(4) + note: |- + Reaction index: Chemkin #493; RMG #1634 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2(8), NH(S)(80); H(5), H2(4); + rate-constant: + A: 480000000.0 + Ea: 7.934 + b: 1.5 +- equation: NO(14) + N2H4(13) <=> NH2(8) + NH2NO(81) + note: |- + Reaction index: Chemkin #494; RMG #184 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO(14), NH2NO(81); N2H4(13), NH2(8); + rate-constant: + A: 50.3 + Ea: 35.609 + b: 2.98 +- duplicate: true + equation: HONO(22) + NH3(1) <=> H2O(29) + NH2NO(81) + note: |- + Reaction index: Chemkin #495; RMG #290 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.000964 + Ea: 29.013 + b: 4.24 +- duplicate: true + equation: HONO(22) + NH3(1) <=> H2O(29) + NH2NO(81) + note: |- + Reaction index: Chemkin #496; RMG #290 + Library reaction: primaryNitrogenLibrary + rate-constant: + A: 0.00108 + Ea: 30.206 + b: 4.26 +- equation: HNO(15) + NH2(8) <=> H(5) + NH2NO(81) + note: |- + Reaction index: Chemkin #497; RMG #504 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), NH2NO(81); NH2(8), H(5); + rate-constants: + - A: 2390.0 + Ea: 0.256 + P: 0.001316 atm + b: 2.7 + - A: 7290.0 + Ea: 0.018 + P: 0.013158 atm + b: 2.56 + - A: 40700.0 + Ea: -0.354 + P: 0.131579 atm + b: 2.36 + - A: 243000.0 + Ea: -0.759 + P: 1.0 atm + b: 2.15 + - A: 1210000.0 + Ea: -1.166 + P: 10.0 atm + b: 1.97 + - A: 1950000.0 + Ea: -1.312 + P: 100.0 atm + b: 1.92 + type: pressure-dependent-Arrhenius +- equation: NO(14) + NH2(8) <=> NH2NO(81) + note: |- + Reaction index: Chemkin #498; RMG #1636 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NO(14), NH2NO(81); NH2(8), NH2NO(81); + rate-constants: + - A: 1.9e+30 + Ea: 3.497 + P: 0.1 atm + b: -6.67 + - A: 3.5e+31 + Ea: 3.725 + P: 1.0 atm + b: -6.75 + - A: 1.7e+33 + Ea: 4.609 + P: 10.0 atm + b: -6.92 + type: pressure-dependent-Arrhenius +- equation: OH(27) + H2NN(11) <=> H(5) + NH2NO(81) + note: |- + Reaction index: Chemkin #499; RMG #1652 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: OH(27), NH2NO(81); H2NN(11), H(5); + rate-constant: + A: 2000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(30) + H2NN(11) <=> OH(27) + NH2NO(81) + note: |- + Reaction index: Chemkin #500; RMG #1657 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(30), NH2NO(81); H2NN(11), OH(27); + rate-constant: + A: 660000.0 + Ea: 7.05 + b: 1.94 +- equation: O(28) + N2H3(12) <=> H(5) + NH2NO(81) + note: |- + Reaction index: Chemkin #501; RMG #1658 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: O(28), NH2NO(81); N2H3(12), H(5); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NH2NO(81) <=> N2(2) + H2O(29) + note: |- + Reaction index: Chemkin #502; RMG #1697 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: NH2NO(81), N2(2); NH2NO(81), H2O(29); + rate-constants: + - A: 4.1e+33 + Ea: 35.172 + P: 0.1 atm + b: -7.78 + - A: 3.1e+34 + Ea: 36.284 + P: 1.0 atm + b: -7.11 + - A: 2.9e+31 + Ea: 36.175 + P: 10.0 atm + b: -5.91 + type: pressure-dependent-Arrhenius +- data: + - - -1.813 + - -0.001053 + - -0.000644 + - -0.0003011 + - - 6.953 + - -0.001625 + - -0.0009938 + - -0.0004643 + - - 0.08992 + - -0.0009549 + - -0.0005835 + - -0.0002722 + - - 0.01078 + - -0.0004673 + - -0.0002852 + - -0.0001328 + - - -0.002509 + - -0.0001944 + - -0.0001184 + - -5.497e-05 + - - -0.00314 + - -6.68e-05 + - -4.058e-05 + - -1.873e-05 + equation: O2(3) + N2H3(12) <=> OH(27) + NH2NO(81) + note: |- + Reaction index: Chemkin #503; RMG #2889 + PDep reaction: PDepNetwork #139 + Flux pairs: O2(3), NH2NO(81); N2H3(12), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -11.28 + - -0.002369 + - -0.001447 + - -0.0006745 + - - 10.51 + - -0.003073 + - -0.001876 + - -0.0008743 + - - -0.3931 + - -0.0002443 + - -0.0001487 + - -6.893e-05 + - - -0.141 + - 0.001116 + - 0.000681 + - 0.0003168 + - - -0.00745 + - 0.000824 + - 0.0005018 + - 0.0002326 + - - 0.0146 + - 9.126e-05 + - 5.503e-05 + - 2.505e-05 + equation: NO2(21) + NH3(1) <=> OH(27) + NH2NO(81) + note: |- + Reaction index: Chemkin #504; RMG #3370 + PDep reaction: PDepNetwork #114 + Flux pairs: NO2(21), NH2NO(81); NH3(1), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -16.06 + - -0.00368 + - -0.002247 + - -0.001047 + - - 14.11 + - 0.001234 + - 0.0007516 + - 0.0003488 + - - 0.1242 + - -0.0004683 + - -0.0002848 + - -0.0001318 + - - 0.02734 + - -0.0002914 + - -0.0001775 + - -8.239e-05 + - - 0.00533 + - -3.843e-05 + - -2.346e-05 + - -1.093e-05 + - - 0.0009784 + - -4.442e-07 + - -2.202e-07 + - -5.982e-08 + equation: HONO(22) + NH3(1) <=> H2NO(17) + HNOH(18) + note: |- + Reaction index: Chemkin #505; RMG #3546 + PDep reaction: PDepNetwork #115 + Flux pairs: HONO(22), HNOH(18); NH3(1), H2NO(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.32 + - 1.5 + - -0.0001612 + - -7.547e-05 + - - -0.1851 + - -0.0004478 + - -0.0002742 + - -0.0001284 + - - -0.02128 + - -0.0003082 + - -0.0001887 + - -8.83e-05 + - - -0.00376 + - -0.0001834 + - -0.0001122 + - -5.248e-05 + - - -0.0008608 + - -9.825e-05 + - -6.009e-05 + - -2.807e-05 + - - -0.0002355 + - -4.849e-05 + - -2.964e-05 + - -1.383e-05 + equation: NNO[O](257) <=> O2(3) + N2H3(12) + note: |- + Reaction index: Chemkin #506; RMG #3753 + PDep reaction: PDepNetwork #411 + Flux pairs: NNO[O](257), O2(3); NNO[O](257), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -0.8365 + - 1.499 + - -0.0005814 + - -0.0002718 + - - 6.094 + - -0.001495 + - -0.0009144 + - -0.0004273 + - - 0.1665 + - -0.0009081 + - -0.000555 + - -0.000259 + - - 0.0319 + - -0.0004649 + - -0.0002838 + - -0.0001322 + - - 0.004237 + - -0.000206 + - -0.0001256 + - -5.835e-05 + - - -0.001028 + - -7.83e-05 + - -4.763e-05 + - -2.203e-05 + equation: NNO[O](257) <=> HO2(30) + N2H2(10) + note: |- + Reaction index: Chemkin #507; RMG #3752 + PDep reaction: PDepNetwork #411 + Flux pairs: NNO[O](257), HO2(30); NNO[O](257), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -15.91 + - -0.0009511 + - -0.0005825 + - -0.0002729 + - - 13.72 + - -0.0001821 + - -0.0001114 + - -5.203e-05 + - - 0.1367 + - -0.0003243 + - -0.0001984 + - -9.281e-05 + - - 0.02806 + - -0.0001287 + - -7.872e-05 + - -3.679e-05 + - - 0.004846 + - -3.755e-05 + - -2.294e-05 + - -1.07e-05 + - - 0.000812 + - -1.059e-05 + - -6.454e-06 + - -2.999e-06 + equation: NH2NO(81) + NH3(1) <=> H2NO(17) + N2H3(12) + note: |- + Reaction index: Chemkin #508; RMG #3866 + PDep reaction: PDepNetwork #376 + Flux pairs: NH2NO(81), H2NO(17); NH3(1), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: NO3(24) + N2H4(13) <=> HONO(22) + N2H3O(84) + note: |- + Reaction index: Chemkin #509; RMG #196 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO3(24), HONO(22); N2H4(13), N2H3O(84); + rate-constant: + A: 3460.0 + Ea: -7.452 + b: 2.51 +- equation: NO2(21) + N2H3(12) <=> NO(14) + N2H3O(84) + note: |- + Reaction index: Chemkin #510; RMG #202 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), N2H3O(84); N2H3(12), NO(14); + rate-constant: + A: 6.14 + Ea: -8.853 + b: 2.8 +- equation: N2H3O(84) <=> NO(14) + NH3(1) + note: |- + Reaction index: Chemkin #511; RMG #207 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3O(84), NO(14); N2H3O(84), NH3(1); + rate-constant: + A: 2.86e+22 + Ea: 79.296 + b: -2.8 +- equation: HNO(15) + NH2(8) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #512; RMG #208 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), N2H3O(84); NH2(8), N2H3O(84); + Reaction library: 'primaryNitrogenLibrary' + rate-constants: + - A: 2.17e+32 + Ea: -3.237 + P: 0.001316 atm + b: -8.34 + - A: 1.86e+33 + Ea: -3.239 + P: 0.013158 atm + b: -8.33 + - A: 2.04e+34 + Ea: -3.309 + P: 0.131579 atm + b: -8.34 + - A: 1.92e+35 + Ea: -3.474 + P: 1.0 atm + b: -8.36 + - A: 2.85e+36 + Ea: -3.821 + P: 10.0 atm + b: -8.4 + - A: 5.22e+37 + Ea: -4.416 + P: 100.0 atm + b: -8.46 + type: pressure-dependent-Arrhenius +- equation: HNO(15) + N2H3O(84) <=> H2NO(17) + NH2NO(81) + note: |- + Reaction index: Chemkin #513; RMG #462 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2H3O(84), NH2NO(81); HNO(15), H2NO(17); + rate-constant: + A: 1.94018e-06 + Ea: 1.363 + b: 5.144 +- equation: HO2(30) + N2H3(12) <=> OH(27) + N2H3O(84) + note: |- + Reaction index: Chemkin #514; RMG #1659 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(30), N2H3O(84); N2H3(12), OH(27); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 8.035 + - 1.371 + - -0.04913 + - -0.006935 + - - 2.148 + - -0.2075 + - -0.07866 + - -0.01135 + - - 0.03596 + - -0.1176 + - -0.04054 + - -0.00419 + - - 0.01513 + - -0.0466 + - -0.009968 + - 0.00227 + - - -0.01423 + - -0.0103 + - 0.004118 + - 0.004658 + - - -0.01739 + - 0.0016 + - 0.006319 + - 0.003691 + equation: H(5) + NH2NO(81) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #515; RMG #3899 + PDep reaction: PDepNetwork #380 + Flux pairs: H(5), N2H3O(84); NH2NO(81), N2H3O(84); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.23 + - -0.001017 + - -0.0006219 + - -0.0002908 + - - 0.3268 + - -0.001567 + - -0.0009582 + - -0.0004477 + - - 0.03345 + - -0.0009192 + - -0.0005618 + - -0.0002621 + - - -0.001846 + - -0.0004501 + - -0.0002748 + - -0.000128 + - - -0.005101 + - -0.0001883 + - -0.0001148 + - -5.328e-05 + - - -0.003575 + - -6.596e-05 + - -4.009e-05 + - -1.852e-05 + equation: O(28) + N2H3O(84) <=> O2(3) + N2H3(12) + note: |- + Reaction index: Chemkin #516; RMG #4186 + PDep reaction: PDepNetwork #418 + Flux pairs: N2H3O(84), O2(3); O(28), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O(28) + N2H3O(84) <=> OH(27) + NH2NO(81) + note: |- + Reaction index: Chemkin #517; RMG #3376 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); O(28), OH(27); + Estimated from 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 + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + N2H3O(84) <=> H2O(29) + NH2NO(81) + note: |- + Reaction index: Chemkin #518; RMG #3384 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); OH(27), H2O(29); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: O2(3) + N2H3O(84) <=> HO2(30) + NH2NO(81) + note: |- + Reaction index: Chemkin #519; RMG #3387 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); N2H3O(84), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 14460000000000.0 + Ea: 15.556 + b: 0.0 +- equation: HO2(30) + N2H3O(84) <=> H2O2(31) + NH2NO(81) + note: |- + Reaction index: Chemkin #520; RMG #3390 + Template reaction: Disproportionation + Flux pairs: HO2(30), H2O2(31); N2H3O(84), NH2NO(81); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: NH2(8) + N2H3O(84) <=> NH2NO(81) + NH3(1) + note: |- + Reaction index: Chemkin #521; RMG #3395 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); NH2(8), NH3(1); + Estimated from 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 + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: H(5) + N2H3O(84) <=> H2(4) + NH2NO(81) + note: |- + Reaction index: Chemkin #522; RMG #3400 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); H(5), H2(4); + Estimated from 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 + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: N(6) + N2H3O(84) <=> NH(7) + NH2NO(81) + note: |- + Reaction index: Chemkin #523; RMG #3405 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); N(6), NH(7); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: NH(7) + N2H3O(84) <=> NH2(8) + NH2NO(81) + note: |- + Reaction index: Chemkin #524; RMG #3411 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); NH(7), NH2(8); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.0 + b: 0.994 +- equation: NNH(9) + N2H3O(84) <=> N2H2(10) + NH2NO(81) + note: |- + Reaction index: Chemkin #525; RMG #3423 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 1.598 + b: 1.263 +- equation: NNH(9) + N2H3O(84) <=> H2NN(11) + NH2NO(81) + note: |- + Reaction index: Chemkin #526; RMG #3427 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 8.819 + b: 1.263 +- equation: N2H3(12) + N2H3O(84) <=> NH2NO(81) + N2H4(13) + note: |- + Reaction index: Chemkin #527; RMG #3439 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); N2H3(12), N2H4(13); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: NO(14) + N2H3O(84) <=> HNO(15) + NH2NO(81) + note: |- + Reaction index: Chemkin #528; RMG #3450 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); NO(14), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 5.53 + b: 1.263 +- equation: HON(16) + N2H3O(84) <=> HNOH(18) + NH2NO(81) + note: |- + Reaction index: Chemkin #529; RMG #3473 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.771 + b: 0.994 +- equation: H2NO(17) + N2H3O(84) <=> NH2NO(81) + NH2OH(19) + note: |- + Reaction index: Chemkin #530; RMG #3480 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); H2NO(17), NH2OH(19); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.78 + b: 2.0 +- equation: HNOH(18) + N2H3O(84) <=> NH2NO(81) + NH2OH(19) + note: |- + Reaction index: Chemkin #531; RMG #3482 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: NO2(21) + N2H3O(84) <=> HONO(22) + NH2NO(81) + note: |- + Reaction index: Chemkin #532; RMG #3491 + Template reaction: Disproportionation + Flux pairs: NO2(21), HONO(22); N2H3O(84), NH2NO(81); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 0.646 + b: 2.0 +- equation: NO2(21) + N2H3O(84) <=> HNO2(23) + NH2NO(81) + note: |- + Reaction index: Chemkin #533; RMG #3496 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); N2H3O(84), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.667 + b: 1.263 +- equation: NO3(24) + N2H3O(84) <=> HONO2(25) + NH2NO(81) + note: |- + Reaction index: Chemkin #534; RMG #3502 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); N2H3O(84), NH2NO(81); + Estimated from 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 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 7200000.0 + Ea: 0.0 + b: 2.0 +- equation: NO[O](250) + N2H3O(84) <=> NH2NO(81) + NH2OOH(134) + note: |- + Reaction index: Chemkin #535; RMG #3509 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); N2H3O(84), NH2NO(81); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- data: + - - -7.924 + - -0.06933 + - -0.03422 + - -0.01032 + - - 10.92 + - 0.09198 + - 0.04402 + - 0.01219 + - - -0.0005709 + - -0.02411 + - -0.01 + - -0.00158 + - - 0.008036 + - -0.001965 + - -0.001654 + - -0.0009647 + - - 0.002444 + - 0.001736 + - 0.0007633 + - 0.0001329 + - - 7.928e-05 + - 0.0003009 + - 0.0002294 + - 0.0001264 + duplicate: true + equation: NH2NO(81) + NH3(1) <=> NH2(8) + N2H3O(84) + note: |- + Reaction index: Chemkin #536; RMG #3529 + PDep reaction: PDepNetwork #378 + Flux pairs: NH2NO(81), N2H3O(84); NH3(1), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.165 + - -0.001152 + - -0.0007047 + - -0.0003295 + - - 2.534 + - -0.001725 + - -0.001055 + - -0.0004927 + - - 0.3335 + - -0.0009172 + - -0.0005604 + - -0.0002614 + - - 0.0321 + - -0.0003639 + - -0.000222 + - -0.0001032 + - - -0.00738 + - -9.509e-05 + - -5.775e-05 + - -2.664e-05 + - - -0.007529 + - -9.923e-07 + - -3.906e-07 + - -5.178e-10 + equation: O(28) + N2H3O(84) <=> HO2(30) + N2H2(10) + note: |- + Reaction index: Chemkin #537; RMG #4185 + PDep reaction: PDepNetwork #418 + Flux pairs: N2H3O(84), HO2(30); O(28), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.083 + - 1.499 + - -0.0006425 + - -0.0003004 + - - 1.268 + - -0.001618 + - -0.0009894 + - -0.0004622 + - - 0.1814 + - -0.0009414 + - -0.0005753 + - -0.0002684 + - - 0.02928 + - -0.0004506 + - -0.0002751 + - -0.0001281 + - - 0.0009037 + - -0.0001796 + - -0.0001094 + - -5.077e-05 + - - -0.002965 + - -5.652e-05 + - -3.431e-05 + - -1.581e-05 + equation: O(28) + N2H3O(84) <=> NNO[O](257) + note: |- + Reaction index: Chemkin #538; RMG #4184 + PDep reaction: PDepNetwork #418 + Flux pairs: O(28), NNO[O](257); N2H3O(84), NNO[O](257); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 4.446 + - -0.001605 + - -0.0009824 + - -0.0004597 + - - 4.41 + - 0.001245 + - 0.0007616 + - 0.0003559 + - - 0.0726 + - -9.939e-05 + - -6.052e-05 + - -2.806e-05 + - - 0.01779 + - -6.772e-05 + - -4.147e-05 + - -1.942e-05 + - - 0.002623 + - -1.516e-05 + - -9.305e-06 + - -4.374e-06 + - - -4.331e-05 + - 8.889e-07 + - 5.393e-07 + - 2.483e-07 + equation: NH2(8) + H2NO(17) <=> H(5) + N2H3O(84) + note: |- + Reaction index: Chemkin #539; RMG #3762 + PDep reaction: PDepNetwork #196 + Flux pairs: H2NO(17), N2H3O(84); NH2(8), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -16.25 + - -0.0007249 + - -0.000444 + - -0.000208 + - - 13.86 + - -5.973e-05 + - -3.652e-05 + - -1.705e-05 + - - 0.2144 + - -0.0002442 + - -0.0001495 + - -6.996e-05 + - - 0.03484 + - -9.135e-05 + - -5.59e-05 + - -2.616e-05 + - - 0.004335 + - -2.646e-05 + - -1.618e-05 + - -7.555e-06 + - - 0.0004422 + - -8.316e-06 + - -5.078e-06 + - -2.366e-06 + duplicate: true + equation: NH2NO(81) + NH3(1) <=> NH2(8) + N2H3O(84) + note: |- + Reaction index: Chemkin #540; RMG #3867 + PDep reaction: PDepNetwork #376 + Flux pairs: NH2NO(81), N2H3O(84); NH3(1), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.707 + - 1.499 + - -0.000343 + - -0.0001577 + - - 1.428 + - -0.00073 + - -0.0004429 + - -0.000204 + - - -0.3281 + - -5.517e-05 + - -3.416e-05 + - -1.631e-05 + - - -0.1171 + - 0.0002324 + - 0.0001404 + - 6.419e-05 + - - 0.02032 + - 0.0001335 + - 8.087e-05 + - 3.712e-05 + - - 0.03005 + - -1.925e-05 + - -1.156e-05 + - -5.227e-06 + equation: O(28) + N2H3(12) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #541; RMG #3879 + PDep reaction: PDepNetwork #83 + Flux pairs: O(28), N2H3O(84); N2H3(12), N2H3O(84); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -20.32 + - -0.001033 + - -0.0006318 + - -0.0002955 + - - 16.63 + - -0.001359 + - -0.0008312 + - -0.0003886 + - - -0.01578 + - -9.952e-05 + - -6.078e-05 + - -2.833e-05 + - - -0.09674 + - 0.0005583 + - 0.0003414 + - 0.0001595 + - - -0.0007042 + - 0.0004398 + - 0.0002688 + - 0.0001254 + - - 0.02278 + - 6.041e-05 + - 3.677e-05 + - 1.703e-05 + equation: NO2(21) + NH3(1) <=> O(28) + N[N]O(233) + note: |- + Reaction index: Chemkin #542; RMG #3369 + PDep reaction: PDepNetwork #114 + Flux pairs: NO2(21), N[N]O(233); NH3(1), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O(28) + N[N]O(233) <=> OH(27) + NH2NO(81) + note: |- + Reaction index: Chemkin #543; RMG #3375 + Template reaction: Disproportionation + Flux pairs: O(28), OH(27); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + N[N]O(233) <=> H2O(29) + NH2NO(81) + note: |- + Reaction index: Chemkin #544; RMG #3383 + Template reaction: Disproportionation + Flux pairs: OH(27), H2O(29); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: O2(3) + N[N]O(233) <=> HO2(30) + NH2NO(81) + note: |- + Reaction index: Chemkin #545; RMG #3386 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: HO2(30) + N[N]O(233) <=> H2O2(31) + NH2NO(81) + note: |- + Reaction index: Chemkin #546; RMG #3389 + Template reaction: Disproportionation + Flux pairs: HO2(30), H2O2(31); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: NH2(8) + N[N]O(233) <=> NH2NO(81) + NH3(1) + note: |- + Reaction index: Chemkin #547; RMG #3394 + Template reaction: Disproportionation + Flux pairs: NH2(8), NH3(1); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: H(5) + N[N]O(233) <=> H2(4) + NH2NO(81) + note: |- + Reaction index: Chemkin #548; RMG #3399 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); N[N]O(233), NH2NO(81); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: N(6) + N[N]O(233) <=> NH(7) + NH2NO(81) + note: |- + Reaction index: Chemkin #549; RMG #3404 + Template reaction: Disproportionation + Flux pairs: N(6), NH(7); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: NH(7) + N[N]O(233) <=> NH2(8) + NH2NO(81) + note: |- + Reaction index: Chemkin #550; RMG #3410 + Template reaction: Disproportionation + Flux pairs: NH(7), NH2(8); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 1.1 + b: -0.073 +- equation: NNH(9) + N[N]O(233) <=> N2H2(10) + NH2NO(81) + note: |- + Reaction index: Chemkin #551; RMG #3422 + Template reaction: Disproportionation + Flux pairs: NNH(9), NH2NO(81); N[N]O(233), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 2.819 + b: 1.94 +- equation: NNH(9) + N[N]O(233) <=> H2NN(11) + NH2NO(81) + note: |- + Reaction index: Chemkin #552; RMG #3426 + Template reaction: Disproportionation + Flux pairs: NNH(9), NH2NO(81); N[N]O(233), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 11.06 + b: 1.94 +- equation: N2H3(12) + N[N]O(233) <=> NH2NO(81) + N2H4(13) + note: |- + Reaction index: Chemkin #553; RMG #3438 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H4(13); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.263 + b: 1.94 +- equation: NO(14) + N[N]O(233) <=> HNO(15) + NH2NO(81) + note: |- + Reaction index: Chemkin #554; RMG #3449 + Template reaction: Disproportionation + Flux pairs: NO(14), NH2NO(81); N[N]O(233), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 7.468 + b: 1.94 +- equation: HON(16) + N[N]O(233) <=> HNOH(18) + NH2NO(81) + note: |- + Reaction index: Chemkin #555; RMG #3472 + Template reaction: Disproportionation + Flux pairs: N[N]O(233), NH2NO(81); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 2.86 + b: -0.073 +- equation: H2NO(17) + N[N]O(233) <=> NH2NO(81) + NH2OH(19) + note: |- + Reaction index: Chemkin #556; RMG #3479 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOH(18) + N[N]O(233) <=> NH2NO(81) + NH2OH(19) + note: |- + Reaction index: Chemkin #557; RMG #3481 + Template reaction: Disproportionation + Flux pairs: N[N]O(233), NH2NO(81); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.125 + b: 1.94 +- equation: NO2(21) + N[N]O(233) <=> HONO(22) + NH2NO(81) + note: |- + Reaction index: Chemkin #558; RMG #3490 + Template reaction: Disproportionation + Flux pairs: NO2(21), NH2NO(81); N[N]O(233), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- equation: NO2(21) + N[N]O(233) <=> HNO2(23) + NH2NO(81) + note: |- + Reaction index: Chemkin #559; RMG #3495 + Template reaction: Disproportionation + Flux pairs: NO2(21), NH2NO(81); N[N]O(233), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 1.537 + b: 1.94 +- equation: NO3(24) + N[N]O(233) <=> HONO2(25) + NH2NO(81) + note: |- + Reaction index: Chemkin #560; RMG #3501 + Template reaction: Disproportionation + Flux pairs: NO3(24), NH2NO(81); N[N]O(233), HONO2(25); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 88200.0 + Ea: 0.0 + b: 2.69 +- equation: NO[O](250) + N[N]O(233) <=> NH2NO(81) + NH2OOH(134) + note: |- + Reaction index: Chemkin #561; RMG #3508 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- data: + - - 7.955 + - 1.474 + - -0.01535 + - -0.006899 + - - 1.35 + - 0.01485 + - 0.008766 + - 0.003833 + - - -0.362 + - 8.037e-05 + - 8.667e-05 + - 7.126e-05 + - - -0.1306 + - -0.0003835 + - -0.0002201 + - -9.087e-05 + - - 0.01219 + - 0.0001755 + - 0.0001018 + - 4.307e-05 + - - 0.02882 + - -7.387e-05 + - -4.437e-05 + - -2.008e-05 + equation: O(28) + N2H3(12) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #562; RMG #3887 + PDep reaction: PDepNetwork #83 + Flux pairs: O(28), N[N]O(233); N2H3(12), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.25 + - 0.4456 + - -0.1988 + - 0.008759 + - - -1.183 + - 0.09885 + - -0.01398 + - -0.02343 + - - -0.2652 + - -0.03969 + - 0.0084 + - 0.001885 + - - -0.08704 + - -0.06156 + - 0.003209 + - 0.008227 + - - -0.02859 + - -0.02808 + - 0.005257 + - 0.00417 + - - -0.00756 + - -0.003836 + - 0.00163 + - -0.0002428 + equation: HNO(15) + NH2(8) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #563; RMG #3897 + PDep reaction: PDepNetwork #193 + Flux pairs: HNO(15), N[N]O(233); NH2(8), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.682 + - 1.107 + - -0.1621 + - -0.02951 + - - 1.276 + - 0.07822 + - 0.03437 + - 0.004625 + - - 0.06901 + - -0.07259 + - -0.01108 + - 0.008784 + - - 0.03492 + - -0.05185 + - -0.01017 + - 0.004448 + - - 0.006215 + - -0.02012 + - -0.001436 + - 0.002845 + - - -0.007282 + - -0.002226 + - 0.003189 + - 0.001948 + equation: H(5) + NH2NO(81) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #564; RMG #3907 + PDep reaction: PDepNetwork #380 + Flux pairs: H(5), N[N]O(233); NH2NO(81), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 4.944 + - 0.6589 + - -0.1212 + - 0.01452 + - - 3.424 + - 0.4644 + - 0.00954 + - -0.02049 + - - -0.1465 + - 0.1204 + - 0.009643 + - -0.007195 + - - -0.02521 + - 0.008479 + - -0.001065 + - -0.0004165 + - - -0.005457 + - -0.01261 + - -0.003934 + - 0.001321 + - - -0.001491 + - -0.008517 + - -0.00146 + - 0.001935 + equation: N2H3O(84) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #565; RMG #4120 + PDep reaction: PDepNetwork #6 + Flux pairs: N2H3O(84), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.043 + - 1.331 + - -0.08968 + - -0.03162 + - - 1.79 + - 0.01503 + - 0.009456 + - 0.004132 + - - -0.1169 + - -0.03121 + - -0.01293 + - -0.001816 + - - -0.1232 + - -0.01749 + - -0.007121 + - -0.0009291 + - - -0.05365 + - -0.003123 + - -0.0005365 + - 0.0005536 + - - -0.01088 + - 0.002728 + - 0.001902 + - 0.0009064 + equation: HON(16) + NH2(8) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #566; RMG #4163 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), N2H3O(84); NH2(8), N2H3O(84); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.126 + - 1.04 + - -0.1868 + - -0.03245 + - - 2.006 + - -0.01921 + - 0.003419 + - 0.002141 + - - 0.04736 + - -0.1091 + - -0.02101 + - 0.008048 + - - -0.04212 + - -0.07326 + - -0.0128 + - 0.006152 + - - -0.02896 + - -0.03091 + - -0.001546 + - 0.004378 + - - -0.01268 + - -0.006127 + - 0.003881 + - 0.002671 + equation: OH(27) + H2NN(11) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #567; RMG #4135 + PDep reaction: PDepNetwork #65 + Flux pairs: OH(27), N2H3O(84); H2NN(11), N2H3O(84); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.87 + - 1.054 + - -0.1791 + - -0.02947 + - - -0.1044 + - 0.004121 + - 0.01593 + - 0.006931 + - - 0.07634 + - -0.09573 + - -0.01437 + - 0.01027 + - - 0.07319 + - -0.06934 + - -0.01134 + - 0.006329 + - - 0.02939 + - -0.03174 + - -0.00247 + - 0.003768 + - - -0.0007756 + - -0.007656 + - 0.002825 + - 0.002169 + equation: OH(27) + H2NN(11) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #568; RMG #4134 + PDep reaction: PDepNetwork #65 + Flux pairs: OH(27), N[N]O(233); H2NN(11), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.73 + - -0.1427 + - -0.07674 + - -0.02774 + - - 0.3528 + - 0.04863 + - 0.02608 + - 0.009152 + - - 0.03938 + - -0.01113 + - -0.003638 + - 0.0004938 + - - 0.0001181 + - -0.007947 + - -0.003225 + - -0.0003858 + - - -0.01471 + - -0.0004283 + - 0.0001242 + - 0.0002602 + - - -0.01317 + - 0.002332 + - 0.001305 + - 0.0004587 + equation: HON(16) + NH2(8) <=> OH(27) + H2NN(11) + note: |- + Reaction index: Chemkin #569; RMG #4165 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), OH(27); NH2(8), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.551 + - -0.0241 + - -0.01444 + - -0.006496 + - - 1.845 + - 0.01495 + - 0.008843 + - 0.00388 + - - -0.3069 + - 1.696e-05 + - 4.968e-05 + - 5.547e-05 + - - -0.1308 + - -0.0003527 + - -0.000203 + - -8.427e-05 + - - 0.006604 + - 0.0001789 + - 0.0001038 + - 4.391e-05 + - - 0.02512 + - -8.109e-05 + - -4.87e-05 + - -2.202e-05 + equation: O(28) + N2H3(12) <=> OH(27) + H2NN(11) + note: |- + Reaction index: Chemkin #570; RMG #4151 + PDep reaction: PDepNetwork #83 + Flux pairs: O(28), OH(27); N2H3(12), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.47 + - -0.4226 + - -0.176 + - -0.03314 + - - -0.129 + - 0.01045 + - 0.01153 + - 0.002249 + - - -0.1729 + - -0.09716 + - -0.02032 + - 0.006929 + - - -0.1111 + - -0.06683 + - -0.01362 + - 0.004881 + - - -0.05653 + - -0.02743 + - -0.002207 + - 0.003697 + - - -0.02224 + - -0.004658 + - 0.003524 + - 0.002526 + equation: OH(27) + H2NN(11) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #571; RMG #4139 + PDep reaction: PDepNetwork #65 + Flux pairs: OH(27), HNO(15); H2NN(11), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.28 + - -0.02238 + - -0.01341 + - -0.006044 + - - 1.897 + - 0.01483 + - 0.008787 + - 0.00387 + - - -0.2858 + - -0.0001106 + - -2.652e-05 + - 2.143e-05 + - - -0.1223 + - -0.0003304 + - -0.0001913 + - -8.044e-05 + - - 0.01123 + - 0.0001722 + - 9.984e-05 + - 4.214e-05 + - - 0.0259 + - -9.147e-05 + - -5.49e-05 + - -2.48e-05 + equation: O(28) + N2H3(12) <=> HON(16) + NH2(8) + note: |- + Reaction index: Chemkin #572; RMG #4150 + PDep reaction: PDepNetwork #83 + Flux pairs: O(28), HON(16); N2H3(12), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.87 + - -0.1619 + - -0.08641 + - -0.03075 + - - -0.4931 + - 0.02156 + - 0.0125 + - 0.004908 + - - -0.3725 + - -0.02752 + - -0.01141 + - -0.001589 + - - -0.1944 + - -0.01528 + - -0.006291 + - -0.0008749 + - - -0.07626 + - -0.002112 + - -0.0002041 + - 0.0005362 + - - -0.01636 + - 0.002915 + - 0.001902 + - 0.00085 + equation: HON(16) + NH2(8) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #573; RMG #4167 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), HNO(15); NH2(8), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.78 + - 1.34 + - -0.08494 + - -0.02996 + - - -0.217 + - 0.0324 + - 0.01841 + - 0.007129 + - - -0.0223 + - -0.02007 + - -0.007374 + - -0.0001035 + - - 0.009143 + - -0.01292 + - -0.005088 + - -0.0004956 + - - -0.003666 + - -0.002426 + - -0.0004871 + - 0.0003421 + - - -0.01015 + - 0.002193 + - 0.001433 + - 0.0006172 + equation: HON(16) + NH2(8) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #574; RMG #4162 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), N[N]O(233); NH2(8), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.32 + - -0.1258 + - -0.06834 + - -0.02524 + - - 0.3335 + - 0.06283 + - 0.03315 + - 0.01132 + - - 0.04043 + - -0.004056 + - -0.0005482 + - 0.001105 + - - -0.01156 + - -0.003937 + - -0.001626 + - -0.0002052 + - - -0.01655 + - 0.00112 + - 0.0006596 + - 0.000256 + - - -0.007833 + - 0.002199 + - 0.001121 + - 0.0003324 + equation: HON(16) + NH2(8) <=> H(5) + NH2NO(81) + note: |- + Reaction index: Chemkin #575; RMG #4164 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), NH2NO(81); NH2(8), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HONO2(25) + NH3(1) <=> H2O(29) + H2NNO2(99) + note: |- + Reaction index: Chemkin #576; RMG #285 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), H2NNO2(99); NH3(1), H2O(29); + rate-constant: + A: 0.81 + Ea: 43.06 + b: 3.47 +- data: + - - 11.55 + - 0.5792 + - -0.1172 + - 0.004545 + - - -0.5603 + - 0.3875 + - -0.004943 + - -0.01511 + - - -0.163 + - 0.07538 + - 0.01665 + - -0.001493 + - - -0.03951 + - 0.00638 + - 0.004844 + - 0.001188 + - - -0.006084 + - -0.002571 + - 0.00036 + - 0.0004283 + - - 0.0006721 + - -0.001649 + - -0.0002794 + - 2.758e-05 + equation: NO2(21) + NH2(8) <=> H2NNO2(99) + note: |- + Reaction index: Chemkin #577; RMG #3316 + PDep reaction: PDepNetwork #204 + Flux pairs: NO2(21), H2NNO2(99); NH2(8), H2NNO2(99); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -15.73 + - -0.00187 + - -0.001143 + - -0.0005334 + - - 13.59 + - -0.002413 + - -0.001474 + - -0.0006878 + - - 0.05947 + - -0.0001536 + - -9.359e-05 + - -4.341e-05 + - - -0.07477 + - 0.0009444 + - 0.0005766 + - 0.0002686 + - - 0.0005878 + - 0.0007054 + - 0.0004301 + - 0.0001999 + - - 0.01756 + - 8.629e-05 + - 5.225e-05 + - 2.397e-05 + equation: NO2(21) + NH3(1) <=> H(5) + H2NNO2(99) + note: |- + Reaction index: Chemkin #578; RMG #3363 + PDep reaction: PDepNetwork #114 + Flux pairs: NO2(21), H2NNO2(99); NH3(1), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -10.94 + - -5.284e-06 + - -3.239e-06 + - -1.519e-06 + - - 10.38 + - 2.883e-06 + - 1.767e-06 + - 8.29e-07 + - - 0.09438 + - -4.956e-08 + - -3.037e-08 + - -1.425e-08 + - - 0.03943 + - -4.126e-09 + - -2.529e-09 + - -1.186e-09 + - - 0.002425 + - -2.192e-09 + - -1.344e-09 + - -6.303e-10 + - - -0.01445 + - -3.619e-09 + - -2.218e-09 + - -1.041e-09 + equation: HNO(15) + NH2NO(81) <=> NH(7) + H2NNO2(99) + note: |- + Reaction index: Chemkin #579; RMG #3628 + PDep reaction: PDepNetwork #393 + Flux pairs: NH2NO(81), H2NNO2(99); HNO(15), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O2(3) + H2NO(17) <=> HO2(30) + HNO(T)(118) + note: |- + Reaction index: Chemkin #580; RMG #345 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HO2(30); H2NO(17), HNO(T)(118); + rate-constant: + A: 4429.0 + Ea: 29.877 + b: 2.578 +- duplicate: true + equation: HNO(15) <=> HNO(T)(118) + note: |- + Reaction index: Chemkin #581; RMG #486 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), HNO(T)(118); + rate-constant: + A: 1.0e-05 + Ea: 10000.0 + b: 0.0 +- equation: HNO(15) + HNO(15) <=> HNO(15) + HNO(T)(118) + note: |- + Reaction index: Chemkin #582; RMG #487 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), HNO(T)(118); HNO(15), HNO(15); + rate-constant: + A: 1.0e-05 + Ea: 10000.0 + b: 0.0 +- duplicate: true + equation: HNO(15) + HNO(15) <=> HNO(T)(118) + HNO(T)(118) + note: |- + Reaction index: Chemkin #583; RMG #488 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(15), HNO(T)(118); HNO(15), HNO(T)(118); + rate-constant: + A: 1.0e-05 + Ea: 10000.0 + b: 0.0 +- equation: HNO(15) + HNO(T)(118) <=> HNO(T)(118) + HNO(T)(118) + note: |- + Reaction index: Chemkin #584; RMG #489 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNO(T)(118), HNO(T)(118); HNO(15), HNO(T)(118); + rate-constant: + A: 1.0e-05 + Ea: 10000.0 + b: 0.0 +- equation: HNO(15) + HNOH(18) <=> HNO(T)(118) + HNOH(18) + note: |- + Reaction index: Chemkin #585; RMG #490 + Library reaction: primaryNitrogenLibrary + Flux pairs: HNOH(18), HNOH(18); HNO(15), HNO(T)(118); + rate-constant: + A: 1.0e-05 + Ea: 10000.0 + b: 0.0 +- equation: NO2(21) + NH(7) <=> NO(14) + HNO(T)(118) + note: |- + Reaction index: Chemkin #586; RMG #491 + Library reaction: primaryNitrogenLibrary + Flux pairs: NO2(21), HNO(T)(118); NH(7), NO(14); + rate-constant: + A: 100000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + NH2(8) <=> H(5) + HNO(T)(118) + note: |- + Reaction index: Chemkin #587; RMG #492 + Library reaction: primaryNitrogenLibrary + Flux pairs: O(28), HNO(T)(118); NH2(8), H(5); + rate-constant: + A: 1.0 + Ea: 2.39 + b: 1.5 +- equation: OH(27) + H2NO(17) <=> HNO(T)(118) + H2O(29) + note: |- + Reaction index: Chemkin #588; RMG #1816 + Template reaction: H_Abstraction + Flux pairs: OH(27), H2O(29); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;O_pri_rad] for rate rule [N5sc_radH;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + H2NO(17) <=> OH(27) + HNO(T)(118) + note: |- + Reaction index: Chemkin #589; RMG #1847 + Template reaction: H_Abstraction + Flux pairs: O(28), OH(27); H2NO(17), HNO(T)(118); + Estimated using average of templates [Xrad_H;O_atom_triplet] + [N5sc_radH;Y_1centerbirad] for rate rule [N5sc_radH;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 130253.8 + Ea: 4.558 + b: 2.28 +- equation: HO2(30) + H2NO(17) <=> HNO(T)(118) + H2O2(31) + note: |- + Reaction index: Chemkin #590; RMG #1893 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); H2NO(17), HNO(T)(118); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 10322.86 + Ea: 7.859 + b: 2.522 +- equation: HNO(T)(118) + NNH(9) <=> N2(2) + H2NO(17) + note: |- + Reaction index: Chemkin #591; RMG #1957 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: HNO(T)(118) + NNH(9) <=> N2(2) + HNOH(18) + note: |- + Reaction index: Chemkin #592; RMG #1960 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); NNH(9), N2(2); + Estimated from 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 + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: H(5) + H2NO(17) <=> HNO(T)(118) + H2(4) + note: |- + Reaction index: Chemkin #593; RMG #2004 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;H_rad] for rate rule [N5sc_radH;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 960000000.0 + Ea: 7.94 + b: 1.5 +- equation: NH(7) + HNO(T)(118) <=> N(6) + H2NO(17) + note: |- + Reaction index: Chemkin #594; RMG #2021 + Template reaction: H_Abstraction + Flux pairs: NH(7), N(6); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [NH_triplet_H;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 52.074 + b: 1.5 +- equation: NH(7) + H2NO(17) <=> HNO(T)(118) + NH2(8) + note: |- + Reaction index: Chemkin #595; RMG #2045 + Template reaction: H_Abstraction + Flux pairs: NH(7), NH2(8); H2NO(17), HNO(T)(118); + From training reaction 3083 used for N5sc_radH;NH_triplet + Exact match found for rate rule [N5sc_radH;NH_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.1765 + Ea: 9.56 + b: 3.81 +- equation: HNO(T)(118) + NH3(1) <=> NH2(8) + H2NO(17) + note: |- + Reaction index: Chemkin #596; RMG #2081 + Template reaction: H_Abstraction + Flux pairs: NH3(1), NH2(8); HNO(T)(118), H2NO(17); + From training reaction 3079 used for NH3;Y_1centerbirad + Exact match found for rate rule [NH3;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 7.14 + Ea: 25.812 + b: 3.59 +- equation: HNO(T)(118) + N2H2(10) <=> NNH(9) + H2NO(17) + note: |- + Reaction index: Chemkin #597; RMG #2154 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [N3d/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 56284990.0 + Ea: 1.947 + b: 1.75 +- equation: HNO(T)(118) + H2NN(11) <=> NNH(9) + H2NO(17) + note: |- + Reaction index: Chemkin #598; RMG #2161 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 340000000.0 + Ea: 2.36 + b: 1.5 +- equation: HNO(T)(118) + N2H3(12) <=> H2NO(17) + N2H2(10) + note: |- + Reaction index: Chemkin #599; RMG #2228 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 1.559 + b: 2.0 +- equation: HNO(T)(118) + N2H3(12) <=> HNOH(18) + N2H2(10) + note: |- + Reaction index: Chemkin #600; RMG #2231 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); N2H3(12), N2H2(10); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 3.06 + b: 2.0 +- equation: HNO(T)(118) + N2H3(12) <=> H2NO(17) + H2NN(11) + note: |- + Reaction index: Chemkin #601; RMG #2265 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 7.949 + b: 2.0 +- equation: HNO(T)(118) + N2H3(12) <=> HNOH(18) + H2NN(11) + note: |- + Reaction index: Chemkin #602; RMG #2273 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); N2H3(12), H2NN(11); + Estimated from 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 + rate-constant: + A: 1200000.0 + Ea: 11.148 + b: 2.0 +- equation: H2NO(17) + N2H3(12) <=> HNO(T)(118) + N2H4(13) + note: |- + Reaction index: Chemkin #603; RMG #2333 + Template reaction: H_Abstraction + Flux pairs: N2H3(12), N2H4(13); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- equation: HNO(T)(118) + HON(16) <=> NO(14) + H2NO(17) + note: |- + Reaction index: Chemkin #604; RMG #2407 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: HNO(15) + HNO(T)(118) <=> NO(14) + H2NO(17) + note: |- + Reaction index: Chemkin #605; RMG #2409 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [N3d/H/NonDeO;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 450000000000.0 + Ea: 0.66 + b: 0.72 +- equation: HNO(T)(118) + HON(16) <=> NO(14) + HNOH(18) + note: |- + Reaction index: Chemkin #606; RMG #2412 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: HNO(T)(118) + HNOH(18) <=> HNO(15) + H2NO(17) + note: |- + Reaction index: Chemkin #607; RMG #2431 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 2.87 + b: 1.94 +- equation: HNO(T)(118) + H2NO(17) <=> HNO(15) + H2NO(17) + note: |- + Reaction index: Chemkin #608; RMG #2432 + Template reaction: Disproportionation + Flux pairs: H2NO(17), H2NO(17); HNO(T)(118), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 3.776 + b: 1.263 +- equation: HNO(T)(118) + H2NO(17) <=> HNO(15) + HNOH(18) + note: |- + Reaction index: Chemkin #609; RMG #2438 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNOH(18); HNO(T)(118), HNO(15); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 8.083 + b: 2.0 +- equation: HNO(T)(118) + HNOH(18) <=> HON(16) + H2NO(17) + note: |- + Reaction index: Chemkin #610; RMG #2462 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); HNO(T)(118), H2NO(17); + Estimated using average of templates [N3s_rad_H;Y_1centerbirad] + [N3s_rad_H_pri;Y_rad_birad_trirad_quadrad] for rate rule + [N3s_rad_H_pri;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 14491380000000.0 + Ea: 0.0 + b: 0.0 +- equation: HNO(T)(118) + NH2OH(19) <=> H2NO(17) + H2NO(17) + note: |- + Reaction index: Chemkin #611; RMG #2474 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [O/H/NonDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: H2NO(17) + HNOH(18) <=> HNO(T)(118) + NH2OH(19) + note: |- + Reaction index: Chemkin #612; RMG #2482 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), NH2OH(19); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- equation: HNO(T)(118) + HONO(22) <=> NO2(21) + H2NO(17) + note: |- + Reaction index: Chemkin #613; RMG #2497 + Template reaction: H_Abstraction + Flux pairs: HONO(22), NO2(21); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [O/H/OneDeN;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: HNO(T)(118) + HNO2(23) <=> NO2(21) + H2NO(17) + note: |- + Reaction index: Chemkin #614; RMG #2498 + Template reaction: H_Abstraction + Flux pairs: HNO2(23), NO2(21); HNO(T)(118), H2NO(17); + Estimated using an average for rate rule [N5dc_H;Y_1centerbirad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 2.36 + b: 1.5 +- equation: NO3(24) + H2NO(17) <=> HNO(T)(118) + HONO2(25) + note: |- + Reaction index: Chemkin #615; RMG #2504 + Template reaction: H_Abstraction + Flux pairs: NO3(24), HONO2(25); H2NO(17), HNO(T)(118); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeN] for rate rule [N5sc_radH;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1.017438 + Ea: 8.482 + b: 3.755 +- data: + - - 12.58 + - 0.7328 + - -0.1109 + - -0.003552 + - - -0.3732 + - 0.2536 + - 0.01521 + - -0.004601 + - - -0.111 + - 0.03739 + - 0.008194 + - 0.000429 + - - -0.02968 + - 0.004317 + - 0.001417 + - 0.0003535 + - - -0.01184 + - 0.002038 + - 0.0004685 + - 2.659e-05 + - - -0.008129 + - 0.002588 + - 0.0004626 + - -6.321e-05 + equation: H(5) + HNO(T)(118) <=> H2NO(17) + note: |- + Reaction index: Chemkin #616; RMG #4616 + PDep reaction: PDepNetwork #477 + Flux pairs: H(5), H2NO(17); HNO(T)(118), H2NO(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.21 + - 1.423 + - -0.04126 + - -0.01496 + - - -0.5723 + - 0.07006 + - 0.03553 + - 0.01135 + - - -0.1026 + - -0.006458 + - -0.00212 + - 0.0002054 + - - -0.02208 + - -0.0009538 + - -0.0006647 + - -0.0003161 + - - -0.01159 + - 0.0004145 + - 0.0002135 + - 6.457e-05 + - - -0.01096 + - 0.0009193 + - 0.0004989 + - 0.000178 + equation: H(5) + HNO(T)(118) <=> HNOH(18) + note: |- + Reaction index: Chemkin #617; RMG #4613 + PDep reaction: PDepNetwork #476 + Flux pairs: H(5), HNOH(18); HNO(T)(118), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.32 + - -0.04848 + - -0.02706 + - -0.01066 + - - 0.09724 + - 0.04996 + - 0.02703 + - 0.00995 + - - 0.001558 + - -0.006861 + - -0.003097 + - -0.0006464 + - - -0.0001188 + - -0.0007053 + - -0.0005279 + - -0.0002999 + - - -0.0002518 + - 0.0001858 + - 9.929e-05 + - 3.185e-05 + - - -0.0001084 + - 0.0004504 + - 0.0002493 + - 9.553e-05 + equation: H(5) + HNO(T)(118) <=> OH(27) + NH(7) + note: |- + Reaction index: Chemkin #618; RMG #4614 + PDep reaction: PDepNetwork #476 + Flux pairs: HNO(T)(118), OH(27); H(5), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.47 + - -0.01131 + - -0.006836 + - -0.003127 + - - 0.1824 + - 0.01057 + - 0.006358 + - 0.00288 + - - 0.1015 + - -0.001135 + - -0.0006604 + - -0.0002805 + - - 0.008026 + - -5.754e-05 + - -3.913e-05 + - -2.152e-05 + - - -0.01011 + - -1.388e-05 + - -8.394e-06 + - -3.85e-06 + - - 0.02716 + - -1.58e-05 + - -9.46e-06 + - -4.253e-06 + equation: H(5) + HON(16) <=> H(5) + HNO(T)(118) + note: |- + Reaction index: Chemkin #619; RMG #2641 + PDep reaction: PDepNetwork #148 + Flux pairs: HON(16), HNO(T)(118); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -13.5 + - -4.683e-05 + - -2.87e-05 + - -1.346e-05 + - - 11.53 + - 3.77e-05 + - 2.311e-05 + - 1.084e-05 + - - -0.08265 + - -1.112e-06 + - -6.811e-07 + - -3.192e-07 + - - -0.01277 + - -7.465e-07 + - -4.575e-07 + - -2.146e-07 + - - -0.00203 + - -4.993e-08 + - -3.061e-08 + - -1.437e-08 + - - -0.0002675 + - -3.992e-09 + - -2.448e-09 + - -1.149e-09 + equation: N2(2) + HNO(15) <=> N2(2) + HNO(T)(118) + note: |- + Reaction index: Chemkin #620; RMG #2703 + PDep reaction: PDepNetwork #122 + Flux pairs: HNO(15), HNO(T)(118); N2(2), N2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: H2NO(17) + NO[O](250) <=> HNO(T)(118) + NH2OOH(134) + note: |- + Reaction index: Chemkin #621; RMG #2778 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); H2NO(17), HNO(T)(118); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 10322.86 + Ea: 7.859 + b: 2.522 +- data: + - - -14.35 + - -0.0001009 + - -6.187e-05 + - -2.902e-05 + - - 13.95 + - 2.05e-05 + - 1.256e-05 + - 5.892e-06 + - - 0.1628 + - 9.349e-06 + - 5.729e-06 + - 2.687e-06 + - - 0.02936 + - 1.291e-06 + - 7.909e-07 + - 3.709e-07 + - - 0.005248 + - -1.208e-07 + - -7.404e-08 + - -3.472e-08 + - - 0.0009359 + - -9.553e-08 + - -5.853e-08 + - -2.744e-08 + equation: NO2(21) + NH3(1) <=> HNO(T)(118) + H2NO(17) + note: |- + Reaction index: Chemkin #622; RMG #2981 + PDep reaction: PDepNetwork #113 + Flux pairs: NO2(21), H2NO(17); NH3(1), HNO(T)(118); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -0.7263 + - -6.756e-06 + - -4.141e-06 + - -1.942e-06 + - - 3.21 + - 8.572e-07 + - 5.254e-07 + - 2.465e-07 + - - -0.2323 + - 4.595e-07 + - 2.817e-07 + - 1.321e-07 + - - -0.04311 + - 6.234e-07 + - 3.821e-07 + - 1.792e-07 + - - -0.01131 + - 3.837e-07 + - 2.352e-07 + - 1.103e-07 + - - -0.002597 + - 1.087e-07 + - 6.662e-08 + - 3.125e-08 + equation: HNO(15) + N2H2(10) <=> HNO(T)(118) + N2H2(10) + note: |- + Reaction index: Chemkin #623; RMG #3229 + PDep reaction: PDepNetwork #240 + Flux pairs: HNO(15), HNO(T)(118); N2H2(10), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNO(T)(118) + N[N]O(233) <=> H2NO(17) + NH2NO(81) + note: |- + Reaction index: Chemkin #624; RMG #3460 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.31 + b: 1.94 +- equation: HNO(T)(118) + N2H3O(84) <=> H2NO(17) + NH2NO(81) + note: |- + Reaction index: Chemkin #625; RMG #3461 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); HNO(T)(118), H2NO(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HNO(T)(118) + N[N]O(233) <=> HNOH(18) + NH2NO(81) + note: |- + Reaction index: Chemkin #626; RMG #3470 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: HNO(T)(118) + N2H3O(84) <=> HNOH(18) + NH2NO(81) + note: |- + Reaction index: Chemkin #627; RMG #3471 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); HNO(T)(118), HNOH(18); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 1.179 + b: 2.0 +- data: + - - -9.505 + - -3.119e-06 + - -1.911e-06 + - -8.967e-07 + - - 9.476 + - 1.075e-06 + - 6.586e-07 + - 3.09e-07 + - - 0.04984 + - 4.486e-07 + - 2.75e-07 + - 1.29e-07 + - - 0.02684 + - -1.329e-07 + - -8.148e-08 + - -3.822e-08 + - - 0.002395 + - 4.87e-09 + - 2.985e-09 + - 1.4e-09 + - - 0.005114 + - 8.771e-09 + - 5.376e-09 + - 2.522e-09 + duplicate: true + equation: HNO(15) + NH2NO(81) <=> HNO(T)(118) + NH2NO(81) + note: |- + Reaction index: Chemkin #628; RMG #3794 + PDep reaction: PDepNetwork #392 + Flux pairs: NH2NO(81), NH2NO(81); HNO(15), HNO(T)(118); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -1.719 + - -0.001259 + - -0.0007646 + - -0.0003529 + - - 5.93 + - -0.00226 + - -0.001372 + - -0.0006325 + - - -0.1516 + - -0.001633 + - -0.000989 + - -0.0004542 + - - -0.1443 + - -0.0009332 + - -0.0005627 + - -0.0002562 + - - -0.08911 + - -0.0003977 + - -0.000237 + - -0.0001055 + - - -0.04299 + - -9.973e-05 + - -5.667e-05 + - -2.288e-05 + duplicate: true + equation: HNO(15) + NH2NO(81) <=> HNO(T)(118) + NH2NO(81) + note: |- + Reaction index: Chemkin #629; RMG #3842 + PDep reaction: PDepNetwork #391 + Flux pairs: NH2NO(81), NH2NO(81); HNO(15), HNO(T)(118); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.35 + - -0.0003593 + - -0.0002185 + - -0.0001011 + - - 1.774 + - -0.0004243 + - -0.0002584 + - -0.0001198 + - - -0.2678 + - 3.938e-05 + - 2.345e-05 + - 1.043e-05 + - - -0.1092 + - 0.0001893 + - 0.0001149 + - 5.293e-05 + - - 0.02223 + - 7.654e-05 + - 4.656e-05 + - 2.155e-05 + - - 0.02772 + - -3.307e-05 + - -2.002e-05 + - -9.184e-06 + equation: O(28) + N2H3(12) <=> HNO(T)(118) + NH2(8) + note: |- + Reaction index: Chemkin #630; RMG #3882 + PDep reaction: PDepNetwork #83 + Flux pairs: O(28), HNO(T)(118); N2H3(12), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.87 + - -0.02847 + - -0.01189 + - -0.002139 + - - -0.4587 + - -0.04791 + - -0.01954 + - -0.003196 + - - -0.4373 + - -0.02785 + - -0.01027 + - -0.0009235 + - - -0.2363 + - -0.00929 + - -0.002038 + - 0.0008389 + - - -0.08191 + - 0.0009472 + - 0.001986 + - 0.001321 + - - -0.008196 + - 0.003644 + - 0.00245 + - 0.0009026 + duplicate: true + equation: HNO(T)(118) + NH2(8) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #631; RMG #4622 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(118), HNO(15); NH2(8), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.73 + - -0.04089 + - -0.02103 + - -0.006943 + - - 1.288 + - -0.05441 + - -0.02843 + - -0.009827 + - - -0.1207 + - -0.01418 + - -0.007311 + - -0.002628 + - - -0.1358 + - 0.006179 + - 0.003761 + - 0.001525 + - - -0.04621 + - 0.008119 + - 0.004714 + - 0.001882 + - - 0.006402 + - 0.003877 + - 0.002118 + - 0.0007509 + equation: HNO(T)(118) + NH2(8) <=> H(5) + NH2NO(81) + note: |- + Reaction index: Chemkin #632; RMG #4621 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(118), NH2NO(81); NH2(8), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.18 + - 1.465 + - -0.01418 + - -0.002281 + - - 1.806 + - -0.05943 + - -0.0236 + - -0.003404 + - - -0.1724 + - -0.03612 + - -0.01301 + - -0.0009526 + - - -0.1602 + - -0.0139 + - -0.003337 + - 0.0009817 + - - -0.06044 + - -0.0008177 + - 0.001738 + - 0.001544 + - - -0.005172 + - 0.003448 + - 0.002698 + - 0.001104 + equation: HNO(T)(118) + NH2(8) <=> N2H3O(84) + note: |- + Reaction index: Chemkin #633; RMG #4618 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(118), N2H3O(84); NH2(8), N2H3O(84); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.441 + - -0.1991 + - -0.1018 + - -0.03292 + - - 2.432 + - 0.05837 + - 0.02913 + - 0.008057 + - - -0.1699 + - -0.02033 + - -0.005984 + - 0.001085 + - - -0.196 + - -0.009421 + - -0.002791 + - 0.0003621 + - - -0.06842 + - 0.002122 + - 0.001887 + - 0.0009431 + - - -0.000141 + - 0.004428 + - 0.002444 + - 0.0007181 + equation: HNO(T)(118) + NH2(8) <=> OH(27) + H2NN(11) + note: |- + Reaction index: Chemkin #634; RMG #4624 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(118), OH(27); NH2(8), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.98 + - -0.1229 + - -0.06728 + - -0.02527 + - - 2.245 + - 0.04976 + - 0.0262 + - 0.008881 + - - -0.124 + - -0.01194 + - -0.004949 + - -0.0006054 + - - -0.1624 + - -0.005668 + - -0.002577 + - -0.0005606 + - - -0.05877 + - 0.001709 + - 0.001068 + - 0.0004808 + - - -0.00131 + - 0.002807 + - 0.001526 + - 0.0005432 + equation: HON(16) + NH2(8) <=> HNO(T)(118) + NH2(8) + note: |- + Reaction index: Chemkin #635; RMG #4174 + PDep reaction: PDepNetwork #194 + Flux pairs: HON(16), HNO(T)(118); NH2(8), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.83 + - 1.267 + - -0.1161 + - -0.03552 + - - 1.852 + - 0.02969 + - 0.01744 + - 0.005878 + - - -0.1821 + - -0.03712 + - -0.0114 + - 0.001092 + - - -0.1693 + - -0.01995 + - -0.005704 + - 0.0007717 + - - -0.0631 + - -0.002594 + - 0.0009595 + - 0.001355 + - - -0.005614 + - 0.003831 + - 0.002866 + - 0.0011 + equation: HNO(T)(118) + NH2(8) <=> N[N]O(233) + note: |- + Reaction index: Chemkin #636; RMG #4619 + PDep reaction: PDepNetwork #481 + Flux pairs: HNO(T)(118), N[N]O(233); NH2(8), N[N]O(233); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.679 + - -0.0003297 + - -0.000202 + - -9.471e-05 + - - 1.92 + - 0.0002026 + - 0.0001241 + - 5.815e-05 + - - 0.02708 + - -5.354e-05 + - -3.279e-05 + - -1.536e-05 + - - 0.004776 + - 4.348e-06 + - 2.659e-06 + - 1.242e-06 + - - 0.001064 + - 1.736e-06 + - 1.064e-06 + - 4.996e-07 + - - 0.0003927 + - 2.326e-06 + - 1.425e-06 + - 6.676e-07 + equation: HNO(T)(118) + NH2(8) <=> NH(7) + H2NO(17) + note: |- + Reaction index: Chemkin #637; RMG #4638 + PDep reaction: PDepNetwork #480 + Flux pairs: HNO(T)(118), H2NO(17); NH2(8), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.29 + - -0.004671 + - -0.002844 + - -0.001319 + - - 0.01848 + - 0.003309 + - 0.002012 + - 0.00093 + - - -0.05906 + - -0.0007006 + - -0.0004227 + - -0.0001927 + - - -0.009699 + - 0.0001318 + - 7.921e-05 + - 3.586e-05 + - - -0.001071 + - 2.904e-05 + - 1.794e-05 + - 8.53e-06 + - - -0.0004491 + - 1.478e-05 + - 8.957e-06 + - 4.117e-06 + duplicate: true + equation: HNO(T)(118) + NH2(8) <=> HNO(15) + NH2(8) + note: |- + Reaction index: Chemkin #638; RMG #4639 + PDep reaction: PDepNetwork #480 + Flux pairs: HNO(T)(118), HNO(15); NH2(8), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HO2(30) + HNOH(18) <=> OH(27) + HONHO(221) + note: |- + Reaction index: Chemkin #639; RMG #1664 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HO2(30), HONHO(221); HNOH(18), OH(27); + rate-constant: + A: 40000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(28) + HONHO(221) <=> OH(27) + HONO(22) + note: |- + Reaction index: Chemkin #640; RMG #1829 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); O(28), OH(27); + Estimated from 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 + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: O(28) + HONHO(221) <=> OH(27) + HNO2(23) + note: |- + Reaction index: Chemkin #641; RMG #1830 + Template reaction: Disproportionation + Flux pairs: O(28), OH(27); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + HONHO(221) <=> HONO(22) + H2O(29) + note: |- + Reaction index: Chemkin #642; RMG #1864 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); OH(27), H2O(29); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: OH(27) + HONHO(221) <=> HNO2(23) + H2O(29) + note: |- + Reaction index: Chemkin #643; RMG #1865 + Template reaction: Disproportionation + Flux pairs: OH(27), H2O(29); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: O2(3) + HONHO(221) <=> HO2(30) + HONO(22) + note: |- + Reaction index: Chemkin #644; RMG #1901 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); O2(3), HO2(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 14460000000000.0 + Ea: 14.135 + b: 0.0 +- equation: O2(3) + HONHO(221) <=> HO2(30) + HNO2(23) + note: |- + Reaction index: Chemkin #645; RMG #1902 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: HO2(30) + HONHO(221) <=> HONO(22) + H2O2(31) + note: |- + Reaction index: Chemkin #646; RMG #1917 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HO2(30), H2O2(31); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: HO2(30) + HONHO(221) <=> HNO2(23) + H2O2(31) + note: |- + Reaction index: Chemkin #647; RMG #1918 + Template reaction: Disproportionation + Flux pairs: HO2(30), H2O2(31); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: NH2(8) + HONHO(221) <=> HONO(22) + NH3(1) + note: |- + Reaction index: Chemkin #648; RMG #1940 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NH2(8), NH3(1); + Estimated from 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 + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: NH2(8) + HONHO(221) <=> HNO2(23) + NH3(1) + note: |- + Reaction index: Chemkin #649; RMG #1941 + Template reaction: Disproportionation + Flux pairs: NH2(8), NH3(1); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: H(5) + HONHO(221) <=> HONO(22) + H2(4) + note: |- + Reaction index: Chemkin #650; RMG #1998 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); H(5), H2(4); + Estimated from 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 + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: H(5) + HONHO(221) <=> HNO2(23) + H2(4) + note: |- + Reaction index: Chemkin #651; RMG #1999 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); HONHO(221), HNO2(23); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: N(6) + HONHO(221) <=> NH(7) + HONO(22) + note: |- + Reaction index: Chemkin #652; RMG #2058 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); N(6), NH(7); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: N(6) + HONHO(221) <=> NH(7) + HNO2(23) + note: |- + Reaction index: Chemkin #653; RMG #2061 + Template reaction: Disproportionation + Flux pairs: N(6), NH(7); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: NH(7) + HONHO(221) <=> HONO(22) + NH2(8) + note: |- + Reaction index: Chemkin #654; RMG #2097 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NH(7), NH2(8); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.0 + b: 0.994 +- equation: NH(7) + HONHO(221) <=> HNO2(23) + NH2(8) + note: |- + Reaction index: Chemkin #655; RMG #2100 + Template reaction: Disproportionation + Flux pairs: NH(7), NH2(8); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 1.39 + b: -0.073 +- equation: NNH(9) + HONHO(221) <=> HONO(22) + N2H2(10) + note: |- + Reaction index: Chemkin #656; RMG #2246 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 1.052 + b: 1.263 +- equation: NNH(9) + HONHO(221) <=> HNO2(23) + N2H2(10) + note: |- + Reaction index: Chemkin #657; RMG #2248 + Template reaction: Disproportionation + Flux pairs: NNH(9), HNO2(23); HONHO(221), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 3.423 + b: 1.94 +- equation: NNH(9) + HONHO(221) <=> HONO(22) + H2NN(11) + note: |- + Reaction index: Chemkin #658; RMG #2291 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 7.326 + b: 1.263 +- equation: NNH(9) + HONHO(221) <=> HNO2(23) + H2NN(11) + note: |- + Reaction index: Chemkin #659; RMG #2296 + Template reaction: Disproportionation + Flux pairs: NNH(9), HNO2(23); HONHO(221), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 12.311 + b: 1.94 +- equation: HONHO(221) + N2H3(12) <=> HONO(22) + N2H4(13) + note: |- + Reaction index: Chemkin #660; RMG #2399 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); N2H3(12), N2H4(13); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HONHO(221) + N2H3(12) <=> HNO2(23) + N2H4(13) + note: |- + Reaction index: Chemkin #661; RMG #2400 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H4(13); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.447 + b: 1.94 +- equation: NO(14) + HONHO(221) <=> HNO(15) + HONO(22) + note: |- + Reaction index: Chemkin #662; RMG #2452 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NO(14), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 4.39 + b: 1.263 +- equation: NO(14) + HONHO(221) <=> HNO(15) + HNO2(23) + note: |- + Reaction index: Chemkin #663; RMG #2453 + Template reaction: Disproportionation + Flux pairs: NO(14), HNO2(23); HONHO(221), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 8.483 + b: 1.94 +- equation: HNO(T)(118) + HONHO(221) <=> HONO(22) + H2NO(17) + note: |- + Reaction index: Chemkin #664; RMG #2500 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HNO(T)(118), H2NO(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HNO(T)(118) + HONHO(221) <=> HNO2(23) + H2NO(17) + note: |- + Reaction index: Chemkin #665; RMG #2502 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.509 + b: 1.94 +- equation: HNO(T)(118) + HONHO(221) <=> HONO(22) + HNOH(18) + note: |- + Reaction index: Chemkin #666; RMG #2522 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HNO(T)(118), HNOH(18); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.763 + b: 2.0 +- equation: HON(16) + HONHO(221) <=> HONO(22) + HNOH(18) + note: |- + Reaction index: Chemkin #667; RMG #2524 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.462 + b: 0.994 +- equation: HNO(T)(118) + HONHO(221) <=> HNO2(23) + HNOH(18) + note: |- + Reaction index: Chemkin #668; RMG #2525 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + rate-constant: + A: 127138000.0 + Ea: 0.0 + b: 1.573 +- equation: HON(16) + HONHO(221) <=> HNO2(23) + HNOH(18) + note: |- + Reaction index: Chemkin #669; RMG #2527 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(23); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + rate-constant: + A: 60698500000000.0 + Ea: 3.344 + b: -0.073 +- equation: H2NO(17) + HONHO(221) <=> HONO(22) + NH2OH(19) + note: |- + Reaction index: Chemkin #670; RMG #2544 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); H2NO(17), NH2OH(19); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.455 + b: 2.0 +- equation: HNOH(18) + HONHO(221) <=> HONO(22) + NH2OH(19) + note: |- + Reaction index: Chemkin #671; RMG #2546 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: H2NO(17) + HONHO(221) <=> HNO2(23) + NH2OH(19) + note: |- + Reaction index: Chemkin #672; RMG #2547 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOH(18) + HONHO(221) <=> HNO2(23) + NH2OH(19) + note: |- + Reaction index: Chemkin #673; RMG #2549 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(23); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.257 + b: 1.94 +- equation: NO2(21) + HONHO(221) <=> HONO(22) + HONO(22) + note: |- + Reaction index: Chemkin #674; RMG #2571 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NO2(21), HONO(22); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 0.356 + b: 2.0 +- duplicate: true + equation: NO2(21) + HONHO(221) <=> HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #675; RMG #2572 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); HONHO(221), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- duplicate: true + equation: NO2(21) + HONHO(221) <=> HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #676; RMG #2575 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NO2(21), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.345 + b: 1.263 +- equation: NO3(24) + HONHO(221) <=> HONO(22) + HONO2(25) + note: |- + Reaction index: Chemkin #677; RMG #2577 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); HONHO(221), HONO(22); + Estimated from 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 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 7200000.0 + Ea: 0.0 + b: 2.0 +- equation: NO2(21) + HONHO(221) <=> HNO2(23) + HNO2(23) + note: |- + Reaction index: Chemkin #678; RMG #2578 + Template reaction: Disproportionation + Flux pairs: NO2(21), HNO2(23); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 1.977 + b: 1.94 +- equation: NO3(24) + HONHO(221) <=> HNO2(23) + HONO2(25) + note: |- + Reaction index: Chemkin #679; RMG #2580 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 88200.0 + Ea: 0.0 + b: 2.69 +- data: + - - 13.21 + - -0.001402 + - -0.0008568 + - -0.0003998 + - - 0.2994 + - -0.002346 + - -0.001433 + - -0.0006683 + - - 0.01276 + - -0.001511 + - -0.000922 + - -0.0004293 + - - -0.01483 + - -0.0007912 + - -0.0004822 + - -0.0002239 + - - -0.01181 + - -0.0003436 + - -0.0002088 + - -9.647e-05 + - - -0.006318 + - -0.000122 + - -7.376e-05 + - -3.376e-05 + equation: O(28) + HONHO(221) <=> O2(3) + HNOH(18) + note: |- + Reaction index: Chemkin #680; RMG #5226 + PDep reaction: PDepNetwork #523 + Flux pairs: HONHO(221), O2(3); O(28), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HONHO(221) + NO[O](250) <=> HONO(22) + NH2OOH(134) + note: |- + Reaction index: Chemkin #681; RMG #2946 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); HONHO(221), HONO(22); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: HONHO(221) + NO[O](250) <=> HNO2(23) + NH2OOH(134) + note: |- + Reaction index: Chemkin #682; RMG #2948 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- data: + - - -15.78 + - -0.00254 + - -0.001552 + - -0.0007237 + - - 14.1 + - 0.001233 + - 0.0007519 + - 0.0003494 + - - 0.1716 + - -0.000392 + - -0.0002388 + - -0.0001108 + - - 0.02867 + - -0.0001928 + - -0.0001177 + - -5.486e-05 + - - 0.003572 + - -1.568e-05 + - -9.645e-06 + - -4.553e-06 + - - 0.0002223 + - -1.56e-06 + - -9.274e-07 + - -4.11e-07 + equation: HONO(22) + NH3(1) <=> NH2(8) + HONHO(221) + note: |- + Reaction index: Chemkin #683; RMG #3547 + PDep reaction: PDepNetwork #115 + Flux pairs: HONO(22), HONHO(221); NH3(1), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.951 + - 0.6415 + - -0.08267 + - 0.03089 + - - -0.1454 + - -0.09675 + - -0.009197 + - 0.0003459 + - - -0.4005 + - 0.07544 + - 0.001898 + - -0.006352 + - - -0.1002 + - 0.02953 + - -0.002259 + - 0.0002582 + - - -0.01542 + - -0.003428 + - 0.001664 + - 0.0007718 + - - 0.001716 + - -0.006005 + - 0.002048 + - 7.32e-05 + equation: OH(27) + HNO(15) <=> HONHO(221) + note: |- + Reaction index: Chemkin #684; RMG #4649 + PDep reaction: PDepNetwork #68 + Flux pairs: OH(27), HONHO(221); HNO(15), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.13 + - -0.2554 + - -0.09847 + - -0.01361 + - - -1.29 + - -0.007519 + - 0.0036 + - 0.002212 + - - -0.4591 + - 0.1088 + - 0.03458 + - -0.0003204 + - - -0.08559 + - 0.01833 + - 0.002882 + - -0.0008748 + - - -0.005367 + - -0.01396 + - -0.003129 + - 0.001219 + - - -0.002511 + - -0.005038 + - -0.0003218 + - 0.0005315 + equation: OH(27) + HNO(T)(118) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #685; RMG #4689 + PDep reaction: PDepNetwork #472 + Flux pairs: HNO(T)(118), HNO(15); OH(27), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.795 + - -0.2658 + - -0.08875 + - -0.006804 + - - 0.02188 + - 0.02296 + - 0.02171 + - 0.005707 + - - -0.4982 + - 0.1084 + - 0.03162 + - -0.0006993 + - - -0.1059 + - 0.01714 + - 2.2e-05 + - -0.001456 + - - -0.006685 + - -0.01219 + - -0.003353 + - 0.0006298 + - - -0.001518 + - -0.004768 + - 6.672e-05 + - 0.0005208 + equation: H(5) + HNO2(23) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #686; RMG #4680 + PDep reaction: PDepNetwork #161 + Flux pairs: HNO2(23), HNO(15); H(5), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.886 + - 1.497 + - -0.001574 + - -0.0007278 + - - -0.2041 + - 0.002189 + - 0.001326 + - 0.0006082 + - - -0.1417 + - 0.0003582 + - 0.0002218 + - 0.0001059 + - - 0.01642 + - -0.0004067 + - -0.0002471 + - -0.0001141 + - - 0.002803 + - 4.69e-05 + - 2.765e-05 + - 1.205e-05 + - - 0.006679 + - -1.978e-05 + - -1.158e-05 + - -4.988e-06 + equation: O(28) + HNOH(18) <=> HONHO(221) + note: |- + Reaction index: Chemkin #687; RMG #4658 + PDep reaction: PDepNetwork #90 + Flux pairs: O(28), HONHO(221); HNOH(18), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.3 + - -0.002413 + - -0.001467 + - -0.0006787 + - - 0.5112 + - 0.002129 + - 0.00129 + - 0.0005927 + - - -0.0608 + - 0.0002922 + - 0.0001815 + - 8.72e-05 + - - 0.03866 + - -0.0003909 + - -0.0002377 + - -0.0001099 + - - -0.001632 + - 5.327e-05 + - 3.159e-05 + - 1.393e-05 + - - -0.002546 + - -1.946e-05 + - -1.141e-05 + - -4.919e-06 + equation: O(28) + HNOH(18) <=> OH(27) + HNO(T)(118) + note: |- + Reaction index: Chemkin #688; RMG #4659 + PDep reaction: PDepNetwork #90 + Flux pairs: HNOH(18), HNO(T)(118); O(28), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.69 + - -0.002319 + - -0.00141 + - -0.0006524 + - - 0.24 + - 0.002102 + - 0.001274 + - 0.0005857 + - - -0.0604 + - 0.0002568 + - 0.00016 + - 7.716e-05 + - - 0.03499 + - -0.0003835 + - -0.0002333 + - -0.000108 + - - -0.0004158 + - 5.679e-05 + - 3.376e-05 + - 1.496e-05 + - - 0.0005351 + - -1.914e-05 + - -1.122e-05 + - -4.838e-06 + equation: O(28) + HNOH(18) <=> H(5) + HNO2(23) + note: |- + Reaction index: Chemkin #689; RMG #4660 + PDep reaction: PDepNetwork #90 + Flux pairs: HNOH(18), HNO2(23); O(28), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.54 + - -0.006409 + - -0.003894 + - -0.001798 + - - -0.2886 + - 0.003446 + - 0.002073 + - 0.0009402 + - - 0.02371 + - 0.002114 + - 0.001298 + - 0.0006103 + - - -0.004479 + - -0.0007533 + - -0.0004559 + - -0.000209 + - - -0.01052 + - -0.0002427 + - -0.0001506 + - -7.22e-05 + - - 0.004191 + - 1.383e-05 + - 9.442e-06 + - 5.231e-06 + equation: O(28) + HNOH(18) <=> H(5) + HONO(22) + note: |- + Reaction index: Chemkin #690; RMG #4661 + PDep reaction: PDepNetwork #90 + Flux pairs: HNOH(18), HONO(22); O(28), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.67 + - 0.344 + - -0.07835 + - -0.005635 + - - 1.154 + - 0.2276 + - -0.03897 + - 0.006352 + - - -0.08143 + - 0.08538 + - 0.02489 + - 0.006882 + - - -0.0649 + - 0.00561 + - 0.00262 + - -0.00301 + - - -0.01672 + - -0.0004646 + - -0.00175 + - -0.0004078 + - - 0.0008221 + - -0.001761 + - -0.0003638 + - 0.0008864 + equation: H(5) + HONO(22) <=> HONHO(221) + note: |- + Reaction index: Chemkin #691; RMG #4667 + PDep reaction: PDepNetwork #160 + Flux pairs: H(5), HONHO(221); HONO(22), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.42 + - -0.2707 + - -0.1155 + - -0.02432 + - - 0.2188 + - 0.03058 + - 0.01664 + - 0.003122 + - - -0.07513 + - 0.1244 + - 0.04681 + - 0.006431 + - - -0.06297 + - 0.006985 + - -0.0009323 + - -0.001401 + - - 0.005031 + - -0.01763 + - -0.005321 + - 0.0001411 + - - 0.004101 + - -0.003609 + - 0.0001535 + - 0.0006921 + equation: OH(27) + HNO(T)(118) <=> H(5) + HONO(22) + note: |- + Reaction index: Chemkin #692; RMG #4688 + PDep reaction: PDepNetwork #472 + Flux pairs: HNO(T)(118), HONO(22); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.08 + - -0.2605 + - -0.1019 + - -0.01795 + - - 1.582 + - 0.06538 + - 0.03383 + - 0.006583 + - - -0.1206 + - 0.1171 + - 0.04127 + - 0.005432 + - - -0.07695 + - 0.002961 + - -0.004437 + - -0.002302 + - - 0.00621 + - -0.01587 + - -0.005077 + - -0.0001588 + - - 0.005013 + - -0.003288 + - 0.000638 + - 0.0007949 + equation: H(5) + HNO2(23) <=> H(5) + HONO(22) + note: |- + Reaction index: Chemkin #693; RMG #4679 + PDep reaction: PDepNetwork #161 + Flux pairs: HNO2(23), HONO(22); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.262 + - 1.124 + - -0.1086 + - -0.0005478 + - - 1.203 + - -0.04569 + - 0.01152 + - 0.007885 + - - -0.2753 + - 0.1139 + - 0.03003 + - -0.0031 + - - -0.07283 + - 0.0272 + - 0.0008666 + - -0.001705 + - - 0.002274 + - -0.009875 + - -0.002346 + - 0.001006 + - - 0.006676 + - -0.005595 + - 0.0003421 + - 0.0005956 + equation: H(5) + HNO2(23) <=> HONHO(221) + note: |- + Reaction index: Chemkin #694; RMG #4676 + PDep reaction: PDepNetwork #161 + Flux pairs: H(5), HONHO(221); HNO2(23), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.32 + - -0.1527 + - -0.06695 + - -0.01446 + - - 0.8006 + - 0.04872 + - 0.02166 + - 0.003919 + - - -0.1267 + - 0.08187 + - 0.03154 + - 0.004095 + - - -0.005864 + - -0.0005462 + - -0.0007006 + - 0.0001089 + - - 0.01803 + - -0.01515 + - -0.004565 + - 0.0002905 + - - 0.002461 + - -0.002428 + - -0.0004757 + - 7.188e-05 + equation: OH(27) + HNO(T)(118) <=> H(5) + HNO2(23) + note: |- + Reaction index: Chemkin #695; RMG #4686 + PDep reaction: PDepNetwork #472 + Flux pairs: HNO(T)(118), HNO2(23); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.53 + - 1.183 + - -0.1145 + - -0.01137 + - - -0.01388 + - -0.05879 + - -0.009571 + - 0.003166 + - - -0.2459 + - 0.11 + - 0.0322 + - -0.002614 + - - -0.04918 + - 0.02561 + - 0.003171 + - -0.001869 + - - 0.008032 + - -0.01233 + - -0.002443 + - 0.001488 + - - 0.006731 + - -0.00578 + - -4.008e-05 + - 0.0007731 + equation: OH(27) + HNO(T)(118) <=> HONHO(221) + note: |- + Reaction index: Chemkin #696; RMG #4685 + PDep reaction: PDepNetwork #472 + Flux pairs: OH(27), HONHO(221); HNO(T)(118), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- duplicate: true + equation: NO2(21) + HONHO(221) <=> HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #697; RMG #4827 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(23); NO2(21), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- duplicate: true + equation: NO2(21) + HONHO(221) <=> HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #698; RMG #4835 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); NO2(21), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.345 + b: 1.263 +- data: + - - 13.25 + - -0.00126 + - -0.0007659 + - -0.0003538 + - - -1.26 + - -0.001973 + - -0.001197 + - -0.0005518 + - - -0.1949 + - -0.001205 + - -0.0007297 + - -0.0003347 + - - -0.03498 + - -0.0006593 + - -0.000398 + - -0.0001815 + - - -0.006695 + - -0.0003384 + - -0.0002036 + - -9.235e-05 + - - -0.001649 + - -0.0001603 + - -9.607e-05 + - -4.326e-05 + duplicate: true + equation: NO(14) + HNO(T)(118) <=> NO(14) + HNO(15) + note: |- + Reaction index: Chemkin #699; RMG #4944 + PDep reaction: PDepNetwork #494 + Flux pairs: HNO(T)(118), HNO(15); NO(14), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.98 + - -0.0001772 + - -0.0001085 + - -5.087e-05 + - - -0.4145 + - -0.000224 + - -0.0001372 + - -6.431e-05 + - - -0.05588 + - -9.716e-05 + - -5.952e-05 + - -2.79e-05 + - - -0.01296 + - -4.77e-05 + - -2.924e-05 + - -1.372e-05 + - - -0.006988 + - -2.83e-05 + - -1.734e-05 + - -8.133e-06 + - - -0.005039 + - -1.407e-05 + - -8.616e-06 + - -4.035e-06 + duplicate: true + equation: NO(14) + HNO(T)(118) <=> NO(14) + HNO(15) + note: |- + Reaction index: Chemkin #700; RMG #4968 + PDep reaction: PDepNetwork #493 + Flux pairs: HNO(T)(118), HNO(15); NO(14), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 2.231 + - -0.008339 + - -0.005076 + - -0.002352 + - - 5.222 + - 0.005992 + - 0.003632 + - 0.00167 + - - 0.06778 + - -0.0002894 + - -0.0001682 + - -7.124e-05 + - - 0.01122 + - 2.675e-05 + - 1.549e-05 + - 6.519e-06 + - - 0.00153 + - -9.607e-06 + - -5.755e-06 + - -2.589e-06 + - - 0.0001561 + - -2.599e-06 + - -1.605e-06 + - -7.626e-07 + equation: N2O(20) + NH2(8) <=> NO(14) + H2NN(11) + note: |- + Reaction index: Chemkin #701; RMG #4985 + PDep reaction: PDepNetwork #200 + Flux pairs: N2O(20), NO(14); NH2(8), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: N2O4(85) + N2H3(12) <=> NO2(21) + HONO(22) + N2H2(10) + note: |- + Reaction index: Chemkin #702; RMG #204 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(85), HONO(22); N2H3(12), N2H2(10); N2H3(12), NO2(21); + rate-constant: + A: 85500000000.0 + Ea: 11.707 + b: 0.74 +- equation: N2O4(85) + N2H2(10) <=> NO2(21) + HONO(22) + NNH(9) + note: |- + Reaction index: Chemkin #703; RMG #211 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(85), HONO(22); N2H2(10), NNH(9); N2H2(10), NO2(21); + rate-constant: + A: 8.79 + Ea: 28.787 + b: 3.1 +- equation: N2O4(85) + N2H2(10) <=> N2(2) + HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #704; RMG #212 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(85), HONO(22); N2H2(10), N2(2); N2H2(10), HNO2(23); + rate-constant: + A: 0.0238 + Ea: 13.36 + b: 3.9 +- equation: N2O4(85) + H2O(29) <=> HONO(22) + HONO2(25) + note: |- + Reaction index: Chemkin #705; RMG #215 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(85), HONO2(25); H2O(29), HONO(22); + rate-constant: + A: 0.0458 + Ea: 29.83 + b: 4.53 +- data: + - - 8.704 + - 1.417 + - -0.02231 + - -0.004995 + - - -0.5873 + - 0.07268 + - 0.01379 + - 0.001253 + - - 0.06392 + - -0.008696 + - -0.00142 + - -0.0002531 + - - 0.03312 + - -0.001772 + - 3.556e-05 + - 3.217e-05 + - - 0.005102 + - -0.0005936 + - 0.0001533 + - -1.372e-05 + - - -0.001968 + - 0.001953 + - -0.0006511 + - -8.104e-05 + equation: NO2(21) + NO2(21) <=> N2O4(85) + note: |- + Reaction index: Chemkin #706; RMG #3069 + PDep reaction: PDepNetwork #344 + Flux pairs: NO2(21), N2O4(85); NO2(21), N2O4(85); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: N2O4(85) + N2H3(12) <=> N2O3(88) + N2H3O(84) + note: |- + Reaction index: Chemkin #707; RMG #206 + Library reaction: primaryNitrogenLibrary + Flux pairs: N2O4(85), N2O3(88); N2H3(12), N2H3O(84); + rate-constant: + A: 369000000000.0 + Ea: 8.047 + b: 0.87 +- data: + - - 9.193 + - 1.38 + - -0.05244 + - -0.01587 + - - 0.7492 + - 0.02618 + - 0.002347 + - -0.003955 + - - -0.006466 + - -0.01392 + - -0.009254 + - -0.003066 + - - 0.003975 + - -0.007023 + - -0.002091 + - -0.000806 + - - -0.005891 + - -0.0002603 + - -0.0009731 + - -0.0002455 + - - -0.004777 + - 0.001207 + - -0.0006396 + - -2.34e-05 + equation: N2O3(88) <=> NO(14) + NO2(21) + note: |- + Reaction index: Chemkin #708; RMG #4998 + PDep reaction: PDepNetwork #547 + Flux pairs: N2O3(88), NO(14); N2O3(88), NO2(21); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.89 + - 1.5 + - -0.0001094 + - -5.1e-05 + - - 0.1659 + - -0.0003156 + - -0.0001928 + - -8.992e-05 + - - -0.08158 + - -0.0002255 + - -0.0001379 + - -6.438e-05 + - - -0.05436 + - -0.0001342 + - -8.226e-05 + - -3.859e-05 + - - 0.02713 + - -6.593e-05 + - -4.072e-05 + - -1.936e-05 + - - 0.001117 + - -2.041e-05 + - -1.298e-05 + - -6.487e-06 + equation: N2O2(392) <=> NO(14) + NO(14) + note: |- + Reaction index: Chemkin #709; RMG #5083 + PDep reaction: PDepNetwork #548 + Flux pairs: N2O2(392), NO(14); N2O2(392), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -0.1239 + - -0.0001236 + - -7.575e-05 + - -3.551e-05 + - - 4.252 + - -0.0002292 + - -0.0001404 + - -6.583e-05 + - - -0.196 + - -0.0001856 + - -0.0001137 + - -5.33e-05 + - - -0.03628 + - -0.0001341 + - -8.213e-05 + - -3.849e-05 + - - -0.008668 + - -8.785e-05 + - -5.381e-05 + - -2.521e-05 + - - -0.002389 + - -5.265e-05 + - -3.224e-05 + - -1.51e-05 + equation: NO(14) + HNO(T)(118) <=> N2O2(392) + H(5) + note: |- + Reaction index: Chemkin #710; RMG #4952 + PDep reaction: PDepNetwork #494 + Flux pairs: HNO(T)(118), N2O2(392); NO(14), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -3.223 + - -0.001906 + - -0.001166 + - -0.000545 + - - 8.738 + - -0.001712 + - -0.001046 + - -0.0004884 + - - 0.07485 + - -0.0003995 + - -0.0002436 + - -0.0001133 + - - -0.008986 + - 5.199e-05 + - 3.205e-05 + - 1.519e-05 + - - -0.01321 + - 9.878e-05 + - 6.041e-05 + - 2.822e-05 + - - -0.006486 + - 5.062e-05 + - 3.091e-05 + - 1.44e-05 + equation: N2O2(392) + NH3(1) <=> NO(14) + N2H3O(84) + note: |- + Reaction index: Chemkin #711; RMG #5093 + PDep reaction: PDepNetwork #551 + Flux pairs: N2O2(392), N2H3O(84); NH3(1), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O2(3) + NH(7) <=> HNOO(137) + note: |- + Reaction index: Chemkin #712; RMG #496 + Library reaction: primaryNitrogenLibrary + Flux pairs: O2(3), HNOO(137); NH(7), HNOO(137); + rate-constants: + - A: 3.5e+23 + Ea: 2.275 + P: 0.1 atm + b: -5.0 + - A: 3.7e+24 + Ea: 2.295 + P: 1.0 atm + b: -5.0 + - A: 5.4e+25 + Ea: 2.454 + P: 10.0 atm + b: -5.05 + type: pressure-dependent-Arrhenius +- equation: HNOO(137) + M <=> NO(14) + OH(27) + M + note: |- + Reaction index: Chemkin #713; RMG #1665 + Library reaction: Nitrogen_Dean_and_Bozzelli + Flux pairs: HNOO(137), NO(14); HNOO(137), OH(27); + rate-constant: + A: 1.5e+36 + Ea: 31.119 + b: -6.18 + type: three-body +- data: + - - 7.19 + - -0.0003269 + - -0.0002003 + - -9.392e-05 + - - -0.3964 + - -0.0001289 + - -7.895e-05 + - -3.7e-05 + - - -0.0895 + - -7.273e-05 + - -4.455e-05 + - -2.087e-05 + - - -0.0207 + - -2.175e-05 + - -1.332e-05 + - -6.238e-06 + - - -0.004941 + - -5.304e-06 + - -3.246e-06 + - -1.519e-06 + - - -0.001226 + - -9.136e-07 + - -5.583e-07 + - -2.605e-07 + equation: H(5) + HNOO(137) <=> O2(3) + NH2(8) + note: |- + Reaction index: Chemkin #714; RMG #5217 + PDep reaction: PDepNetwork #564 + Flux pairs: HNOO(137), O2(3); H(5), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.43 + - -0.000301 + - -0.0001845 + - -8.649e-05 + - - 0.3126 + - -9.901e-05 + - -6.065e-05 + - -2.842e-05 + - - 0.04415 + - -5.795e-05 + - -3.55e-05 + - -1.663e-05 + - - 0.008307 + - -1.556e-05 + - -9.528e-06 + - -4.463e-06 + - - 0.001756 + - -3.066e-06 + - -1.876e-06 + - -8.777e-07 + - - 0.0003946 + - -2.116e-07 + - -1.288e-07 + - -5.969e-08 + equation: H(5) + HNOO(137) <=> O(28) + H2NO(17) + note: |- + Reaction index: Chemkin #715; RMG #5216 + PDep reaction: PDepNetwork #564 + Flux pairs: HNOO(137), H2NO(17); H(5), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: OH(27) + NO[O](250) <=> HNOO(137) + H2O(29) + note: |- + Reaction index: Chemkin #716; RMG #2724 + Template reaction: H_Abstraction + Flux pairs: OH(27), H2O(29); NO[O](250), HNOO(137); + Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 527636.2 + Ea: 14.091 + b: 2.345 +- equation: O(28) + NO[O](250) <=> OH(27) + HNOO(137) + note: |- + Reaction index: Chemkin #717; RMG #2725 + Template reaction: H_Abstraction + Flux pairs: O(28), OH(27); NO[O](250), HNOO(137); + From training reaction 707 used for N3s/H2/NonDeO;O_atom_triplet + Exact match found for rate rule [N3s/H2/NonDeO;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 660000000.0 + Ea: 12.323 + b: 1.5 +- equation: HO2(30) + NO[O](250) <=> HNOO(137) + H2O2(31) + note: |- + Reaction index: Chemkin #718; RMG #2728 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); NO[O](250), HNOO(137); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + Ea raised from 46.3 to 46.3 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 58000.0 + Ea: 11.077 + b: 2.69 +- equation: HNOO(137) + NNH(9) <=> N2(2) + NO[O](250) + note: |- + Reaction index: Chemkin #719; RMG #2731 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: HO2(30) + HNOO(137) <=> O2(3) + NO[O](250) + note: |- + Reaction index: Chemkin #720; RMG #2733 + Template reaction: H_Abstraction + Flux pairs: HO2(30), O2(3); HNOO(137), NO[O](250); + Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 44797460.0 + Ea: 6.347 + b: 1.503 +- equation: H(5) + NO[O](250) <=> HNOO(137) + H2(4) + note: |- + Reaction index: Chemkin #721; RMG #2735 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); NO[O](250), HNOO(137); + From training reaction 706 used for N3s/H2/NonDeO;H_rad + Exact match found for rate rule [N3s/H2/NonDeO;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 960000000.0 + Ea: 6.25 + b: 1.5 +- equation: NH(7) + HNOO(137) <=> N(6) + NO[O](250) + note: |- + Reaction index: Chemkin #722; RMG #2737 + Template reaction: H_Abstraction + Flux pairs: NH(7), N(6); HNOO(137), NO[O](250); + Estimated using template [NH_triplet_H;N3s_rad] for rate rule [NH_triplet_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 24.191 + b: 1.94 +- equation: HNOO(137) + NH2(8) <=> NH(7) + NO[O](250) + note: |- + Reaction index: Chemkin #723; RMG #2740 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH(7); HNOO(137), NO[O](250); + From training reaction 3080 used for NH2_rad_H;N3s_rad_pri + Exact match found for rate rule [NH2_rad_H;N3s_rad_pri] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- equation: NH2(8) + NO[O](250) <=> HNOO(137) + NH3(1) + note: |- + Reaction index: Chemkin #724; RMG #2742 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH3(1); NO[O](250), HNOO(137); + Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 68278.84 + Ea: 3.92 + b: 2.385 +- equation: HNOO(137) + N2H2(10) <=> NNH(9) + NO[O](250) + note: |- + Reaction index: Chemkin #725; RMG #2746 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); HNOO(137), NO[O](250); + Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 3600000.0 + Ea: -1.15 + b: 1.94 +- equation: HNOO(137) + H2NN(11) <=> NNH(9) + NO[O](250) + note: |- + Reaction index: Chemkin #726; RMG #2750 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); HNOO(137), NO[O](250); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: HNOO(137) + N2H3(12) <=> NO[O](250) + N2H2(10) + note: |- + Reaction index: Chemkin #727; RMG #2752 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: HNOO(137) + N2H3(12) <=> NO[O](250) + H2NN(11) + note: |- + Reaction index: Chemkin #728; RMG #2756 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 2.852 + b: 2.0 +- equation: HNOO(137) + N2H4(13) <=> NO[O](250) + N2H3(12) + note: |- + Reaction index: Chemkin #729; RMG #2762 + Template reaction: H_Abstraction + Flux pairs: N2H4(13), N2H3(12); HNOO(137), NO[O](250); + Estimated using template [N3s/H2/NonDeN;N3s_rad] for rate rule [N3s/H2/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2590.0 + Ea: 0.7 + b: 2.83 +- equation: HON(16) + HNOO(137) <=> NO(14) + NO[O](250) + note: |- + Reaction index: Chemkin #730; RMG #2769 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: HNO(15) + HNOO(137) <=> NO(14) + NO[O](250) + note: |- + Reaction index: Chemkin #731; RMG #2770 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); HNOO(137), NO[O](250); + Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: -1.15 + b: 1.94 +- equation: HNOO(137) + HNOH(18) <=> HNO(15) + NO[O](250) + note: |- + Reaction index: Chemkin #732; RMG #2771 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.376 + b: 1.94 +- equation: HNOO(137) + H2NO(17) <=> HNO(15) + NO[O](250) + note: |- + Reaction index: Chemkin #733; RMG #2772 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); H2NO(17), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 0.618 + b: 1.263 +- equation: HNOO(137) + HNOH(18) <=> HON(16) + NO[O](250) + note: |- + Reaction index: Chemkin #734; RMG #2775 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); HNOO(137), NO[O](250); + Estimated using average of templates [N3s_rad_H;N3s_rad_pri] + [N3s_rad_H_pri;N3s_rad] for rate rule [N3s_rad_H_pri;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1861451.0 + Ea: 8.377 + b: 1.965 +- equation: HNOO(137) + NH2OH(19) <=> H2NO(17) + NO[O](250) + note: |- + Reaction index: Chemkin #735; RMG #2777 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); HNOO(137), NO[O](250); + Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 2.785 + b: 1.94 +- equation: HNOO(137) + NH2OH(19) <=> HNOH(18) + NO[O](250) + note: |- + Reaction index: Chemkin #736; RMG #2782 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), HNOH(18); HNOO(137), NO[O](250); + Estimated using template [N3s/H2/NonDe;N3s_rad] for rate rule [N3s/H2/NonDeO;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 68278.84 + Ea: 3.92 + b: 2.385 +- equation: HNOO(137) + HONO(22) <=> NO2(21) + NO[O](250) + note: |- + Reaction index: Chemkin #737; RMG #2790 + Template reaction: H_Abstraction + Flux pairs: HONO(22), NO2(21); HNOO(137), NO[O](250); + Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 1.92 + b: 1.94 +- equation: HNO2(23) + HNOO(137) <=> NO2(21) + NO[O](250) + note: |- + Reaction index: Chemkin #738; RMG #2791 + Template reaction: H_Abstraction + Flux pairs: HNO2(23), NO2(21); HNOO(137), NO[O](250); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 0.87 + b: 1.94 +- equation: HNOO(137) + HONHO(221) <=> HONO(22) + NO[O](250) + note: |- + Reaction index: Chemkin #739; RMG #2793 + Template reaction: Disproportionation + Flux pairs: HONHO(221), NO[O](250); HNOO(137), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HNOO(137) + HONHO(221) <=> HNO2(23) + NO[O](250) + note: |- + Reaction index: Chemkin #740; RMG #2795 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: NO3(24) + NO[O](250) <=> HNOO(137) + HONO2(25) + note: |- + Reaction index: Chemkin #741; RMG #2798 + Template reaction: H_Abstraction + Flux pairs: NO3(24), HONO2(25); NO[O](250), HNOO(137); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 174000.0 + Ea: 9.56 + b: 2.69 +- equation: NO[O](250) + NO[O](250) <=> HNOO(137) + NH2OOH(134) + note: |- + Reaction index: Chemkin #742; RMG #2800 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); NO[O](250), HNOO(137); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + Ea raised from 49.6 to 50.0 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 58000.0 + Ea: 11.942 + b: 2.69 +- data: + - - 9.181 + - 1.5 + - -0.0001961 + - -9.195e-05 + - - 0.4454 + - -0.0001206 + - -7.386e-05 + - -3.461e-05 + - - 0.1166 + - -6.845e-05 + - -4.193e-05 + - -1.965e-05 + - - 0.01924 + - -1.987e-05 + - -1.217e-05 + - -5.7e-06 + - - 0.0007668 + - -4.585e-06 + - -2.806e-06 + - -1.313e-06 + - - -0.000613 + - -6.697e-07 + - -4.091e-07 + - -1.907e-07 + equation: H(5) + HNOO(137) <=> NO[O](250) + note: |- + Reaction index: Chemkin #743; RMG #5215 + PDep reaction: PDepNetwork #564 + Flux pairs: H(5), NO[O](250); HNOO(137), NO[O](250); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.92 + - -0.001141 + - -0.0006981 + - -0.0003263 + - - -0.3482 + - -0.001663 + - -0.001017 + - -0.0004748 + - - -0.1659 + - -0.0007754 + - -0.0004735 + - -0.0002207 + - - -0.06913 + - -0.0002245 + - -0.0001366 + - -6.327e-05 + - - -0.02254 + - -1.594e-05 + - -9.343e-06 + - -4.023e-06 + - - -0.005272 + - 2.338e-05 + - 1.447e-05 + - 6.908e-06 + equation: OH(27) + HNOO(137) <=> O2(3) + HNOH(18) + note: |- + Reaction index: Chemkin #744; RMG #5230 + PDep reaction: PDepNetwork #561 + Flux pairs: HNOO(137), O2(3); OH(27), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.01 + - -0.001261 + - -0.0007714 + - -0.0003607 + - - -0.2062 + - -0.001664 + - -0.001017 + - -0.0004754 + - - -0.09709 + - -0.0007162 + - -0.0004374 + - -0.0002039 + - - -0.04824 + - -0.0002039 + - -0.0001242 + - -5.76e-05 + - - -0.02095 + - -1.904e-05 + - -1.136e-05 + - -5.07e-06 + - - -0.007611 + - 1.92e-05 + - 1.186e-05 + - 5.638e-06 + equation: HNOO(137) + NH2(8) <=> O2(3) + N2H3(12) + note: |- + Reaction index: Chemkin #745; RMG #5221 + PDep reaction: PDepNetwork #568 + Flux pairs: HNOO(137), O2(3); NH2(8), N2H3(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -26.45 + - -7.201e-08 + - -4.414e-08 + - -2.07e-08 + - - 18.96 + - -3.848e-08 + - -2.358e-08 + - -1.106e-08 + - - 0.1726 + - -1.052e-08 + - -6.45e-09 + - -3.026e-09 + - - 0.03488 + - -2.809e-09 + - -1.722e-09 + - -8.075e-10 + - - 0.007111 + - -7.487e-10 + - -4.589e-10 + - -2.153e-10 + - - 0.00146 + - -1.973e-10 + - -1.209e-10 + - -5.674e-11 + equation: HNO(15) + HNO(15) <=> NH(7) + HNOO(137) + note: |- + Reaction index: Chemkin #746; RMG #2994 + PDep reaction: PDepNetwork #311 + Flux pairs: HNO(15), HNOO(137); HNO(15), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNOO(137) + N[N]O(233) <=> NO[O](250) + NH2NO(81) + note: |- + Reaction index: Chemkin #747; RMG #3504 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: HNOO(137) + N2H3O(84) <=> NO[O](250) + NH2NO(81) + note: |- + Reaction index: Chemkin #748; RMG #3505 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); N2H3O(84), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- data: + - - 8.698 + - -0.001171 + - -0.0007163 + - -0.0003351 + - - 1.108 + - -0.001475 + - -0.000902 + - -0.0004216 + - - 0.1033 + - -0.0005457 + - -0.0003333 + - -0.0001554 + - - -0.01315 + - -8.591e-05 + - -5.215e-05 + - -2.405e-05 + - - -0.01543 + - 4.203e-05 + - 2.589e-05 + - 1.226e-05 + - - -0.006363 + - 4.153e-05 + - 2.545e-05 + - 1.194e-05 + equation: HNOO(137) + NH2(8) <=> HO2(30) + N2H2(10) + note: |- + Reaction index: Chemkin #749; RMG #5220 + PDep reaction: PDepNetwork #568 + Flux pairs: HNOO(137), HO2(30); NH2(8), N2H2(10); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -31.2 + - -4.366e-07 + - -2.676e-07 + - -1.255e-07 + - - 19.77 + - -2.092e-07 + - -1.282e-07 + - -6.015e-08 + - - 0.1433 + - -1.844e-08 + - -1.131e-08 + - -5.303e-09 + - - 0.02757 + - 2.048e-09 + - 1.255e-09 + - 5.888e-10 + - - 0.005255 + - 8.684e-10 + - 5.323e-10 + - 2.497e-10 + - - 0.0009399 + - 1.556e-10 + - 9.533e-11 + - 4.472e-11 + equation: HNO(15) + NH2NO(81) <=> HNOO(137) + H2NN(11) + note: |- + Reaction index: Chemkin #750; RMG #3585 + PDep reaction: PDepNetwork #394 + Flux pairs: NH2NO(81), HNOO(137); HNO(15), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.192 + - 1.499 + - -0.0007595 + - -0.0003552 + - - 0.6472 + - -0.001623 + - -0.0009924 + - -0.0004637 + - - 0.02664 + - -0.0006783 + - -0.0004143 + - -0.0001931 + - - -0.0224 + - -0.0001764 + - -0.0001074 + - -4.979e-05 + - - -0.01534 + - -3.655e-06 + - -1.974e-06 + - -7.018e-07 + - - -0.006408 + - 2.569e-05 + - 1.581e-05 + - 7.474e-06 + equation: HNOO(137) + NH2(8) <=> NNO[O](257) + note: |- + Reaction index: Chemkin #751; RMG #5218 + PDep reaction: PDepNetwork #568 + Flux pairs: HNOO(137), NNO[O](257); NH2(8), NNO[O](257); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.59 + - -0.001143 + - -0.0006996 + - -0.0003273 + - - 1.098 + - -0.001418 + - -0.0008676 + - -0.0004055 + - - 0.1154 + - -0.0004971 + - -0.0003036 + - -0.0001415 + - - -0.01523 + - -5.482e-05 + - -3.317e-05 + - -1.52e-05 + - - -0.01696 + - 5.606e-05 + - 3.445e-05 + - 1.624e-05 + - - -0.00666 + - 4.523e-05 + - 2.771e-05 + - 1.298e-05 + equation: HNOO(137) + NH2(8) <=> O(28) + N2H3O(84) + note: |- + Reaction index: Chemkin #752; RMG #5219 + PDep reaction: PDepNetwork #568 + Flux pairs: HNOO(137), N2H3O(84); NH2(8), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.733 + - 1.497 + - -0.002111 + - -0.0009815 + - - 1.931 + - -0.003548 + - -0.002161 + - -0.001003 + - - -0.2684 + - 0.000695 + - 0.0004259 + - 0.0001997 + - - -0.0573 + - 0.001321 + - 0.0008039 + - 0.0003723 + - - 0.03872 + - 0.0002395 + - 0.0001437 + - 6.478e-05 + - - 0.01227 + - -0.0002248 + - -0.0001374 + - -6.408e-05 + equation: HNOO(137) <=> O(28) + HNO(15) + note: |- + Reaction index: Chemkin #753; RMG #5195 + PDep reaction: PDepNetwork #560 + Flux pairs: HNOO(137), O(28); HNOO(137), HNO(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.42 + - -0.001205 + - -0.0007372 + - -0.0003448 + - - 0.6897 + - -0.0008286 + - -0.0005066 + - -0.0002366 + - - -0.1054 + - 0.0004456 + - 0.0002728 + - 0.0001277 + - - -0.00106 + - 0.0002626 + - 0.0001604 + - 7.476e-05 + - - 0.02909 + - -3.357e-05 + - -2.069e-05 + - -9.798e-06 + - - -0.001613 + - -1.515e-05 + - -9.217e-06 + - -4.266e-06 + equation: O(28) + HNO(T)(118) <=> O(28) + HNO(15) + note: |- + Reaction index: Chemkin #754; RMG #5108 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(118), HNO(15); O(28), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.765 + - 1.499 + - -0.0009152 + - -0.0004278 + - - 0.5781 + - -0.0012 + - -0.0007336 + - -0.0003424 + - - -0.2378 + - 0.0004073 + - 0.0002494 + - 0.0001168 + - - 0.004524 + - 0.0003345 + - 0.0002043 + - 9.518e-05 + - - 0.02602 + - -7.418e-06 + - -4.789e-06 + - -2.451e-06 + - - -0.003248 + - -1.819e-05 + - -1.109e-05 + - -5.16e-06 + equation: O(28) + HNO(T)(118) <=> HNOO(137) + note: |- + Reaction index: Chemkin #755; RMG #5107 + PDep reaction: PDepNetwork #473 + Flux pairs: O(28), HNOO(137); HNO(T)(118), HNOO(137); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNOO(137) + H2NO(17) <=> HNO(T)(118) + NO[O](250) + note: |- + Reaction index: Chemkin #756; RMG #5152 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), NO[O](250); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- equation: HO2(30) + HNO(15) <=> HONHOO(136) + note: |- + Reaction index: Chemkin #757; RMG #465 + Library reaction: primaryNitrogenLibrary + Flux pairs: HO2(30), HONHOO(136); HNO(15), HONHOO(136); + rate-constant: + A: 3.35255 + Ea: 1.322 + b: 2.966 +- data: + - - 10.31 + - 1.5 + - -0.0002727 + - -0.0001276 + - - -0.1856 + - -0.0007842 + - -0.0004798 + - -0.0002243 + - - -0.02145 + - -0.0005699 + - -0.0003486 + - -0.0001629 + - - -0.003828 + - -0.0003595 + - -0.0002197 + - -0.0001026 + - - -0.001124 + - -0.0002032 + - -0.0001241 + - -5.786e-05 + - - -0.0004077 + - -0.000105 + - -6.403e-05 + - -2.979e-05 + equation: HONHOO(136) <=> O2(3) + HNOH(18) + note: |- + Reaction index: Chemkin #758; RMG #5232 + PDep reaction: PDepNetwork #583 + Flux pairs: HONHOO(136), O2(3); HONHOO(136), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.982 + - 1.499 + - -0.0008616 + - -0.000402 + - - 1.547 + - -0.00235 + - -0.001436 + - -0.0006695 + - - 0.1944 + - -0.001494 + - -0.0009118 + - -0.0004245 + - - 0.01235 + - -0.0007621 + - -0.0004643 + - -0.0002155 + - - -0.008976 + - -0.0003149 + - -0.0001913 + - -8.829e-05 + - - -0.006565 + - -0.0001013 + - -6.116e-05 + - -2.79e-05 + equation: O(28) + HONHO(221) <=> HONHOO(136) + note: |- + Reaction index: Chemkin #759; RMG #5225 + PDep reaction: PDepNetwork #523 + Flux pairs: O(28), HONHOO(136); HONHO(221), HONHOO(136); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.08 + - -0.0009224 + - -0.0005644 + - -0.000264 + - - 0.8609 + - -0.001261 + - -0.0007713 + - -0.0003605 + - - 0.0194 + - -0.0004809 + - -0.0002938 + - -0.000137 + - - -0.03774 + - -5.947e-05 + - -3.598e-05 + - -1.648e-05 + - - -0.01496 + - 5.099e-05 + - 3.139e-05 + - 1.485e-05 + - - -0.002408 + - 3.978e-05 + - 2.439e-05 + - 1.145e-05 + equation: OH(27) + HNOO(137) <=> O(28) + HONHO(221) + note: |- + Reaction index: Chemkin #760; RMG #5229 + PDep reaction: PDepNetwork #561 + Flux pairs: HNOO(137), HONHO(221); OH(27), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.002 + - 1.499 + - -0.0006731 + - -0.0003147 + - - 0.8181 + - -0.001587 + - -0.0009703 + - -0.0004532 + - - -0.004511 + - -0.0007182 + - -0.0004386 + - -0.0002044 + - - -0.04393 + - -0.0001903 + - -0.0001158 + - -5.358e-05 + - - -0.01797 + - -3.263e-07 + - 1.666e-07 + - 3.861e-07 + - - -0.004104 + - 2.848e-05 + - 1.757e-05 + - 8.334e-06 + equation: OH(27) + HNOO(137) <=> HONHOO(136) + note: |- + Reaction index: Chemkin #761; RMG #5228 + PDep reaction: PDepNetwork #561 + Flux pairs: OH(27), HONHOO(136); HNOO(137), HONHOO(136); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HONO2(25) + NH3(1) <=> H2O(29) + H2NONO(100) + note: |- + Reaction index: Chemkin #762; RMG #286 + Library reaction: primaryNitrogenLibrary + Flux pairs: HONO2(25), H2NONO(100); NH3(1), H2O(29); + rate-constant: + A: 23.2 + Ea: 44.93 + b: 3.5 +- data: + - - -22.26 + - -5.218e-05 + - -3.198e-05 + - -1.5e-05 + - - 13.71 + - 1.092e-05 + - 6.694e-06 + - 3.14e-06 + - - 0.05431 + - 2.635e-06 + - 1.615e-06 + - 7.574e-07 + - - -0.002268 + - 1.109e-07 + - 6.796e-08 + - 3.188e-08 + - - -0.003296 + - -4.905e-08 + - -3.006e-08 + - -1.41e-08 + - - -0.001126 + - -1.43e-08 + - -8.765e-09 + - -4.111e-09 + equation: NO2(21) + NH3(1) <=> H(5) + H2NONO(100) + note: |- + Reaction index: Chemkin #763; RMG #2987 + PDep reaction: PDepNetwork #113 + Flux pairs: NO2(21), H2NONO(100); NH3(1), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -11.34 + - 1.494 + - -0.003627 + - -0.001689 + - - 7.438 + - -0.000417 + - -0.000253 + - -0.0001165 + - - 0.3009 + - -0.001609 + - -0.0009785 + - -0.0004525 + - - 0.05484 + - -0.0004529 + - -0.0002751 + - -0.000127 + - - 0.005131 + - -0.0001423 + - -8.596e-05 + - -3.925e-05 + - - -0.0005078 + - -4.209e-05 + - -2.528e-05 + - -1.142e-05 + equation: HNO(15) + HNO(15) <=> H2NONO(100) + note: |- + Reaction index: Chemkin #764; RMG #3016 + PDep reaction: PDepNetwork #310 + Flux pairs: HNO(15), H2NONO(100); HNO(15), H2NONO(100); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.698 + - 1.489 + - -0.006542 + - -0.003027 + - - -0.2151 + - 0.003687 + - 0.002225 + - 0.001014 + - - 0.08197 + - -0.002408 + - -0.001452 + - -0.0006619 + - - 0.0224 + - -0.0001998 + - -0.0001244 + - -5.996e-05 + - - 0.0005637 + - -6.897e-05 + - -4.084e-05 + - -1.796e-05 + - - -0.001445 + - -1.118e-05 + - -6.68e-06 + - -2.986e-06 + equation: NO2(21) + NH2(8) <=> H2NONO(100) + note: |- + Reaction index: Chemkin #765; RMG #3308 + PDep reaction: PDepNetwork #203 + Flux pairs: NO2(21), H2NONO(100); NH2(8), H2NONO(100); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.629 + - 1.373 + - -0.04965 + - -0.01063 + - - -0.4875 + - 0.1141 + - 0.03984 + - 0.005766 + - - 0.03745 + - -0.01281 + - -0.004026 + - -0.000407 + - - 0.02993 + - -0.004982 + - -1.677e-05 + - 0.0003266 + - - -0.0007611 + - 0.005918 + - -0.0008895 + - -0.0006603 + - - 0.004041 + - -0.005692 + - 0.001086 + - 0.0006463 + equation: NO(14) + H2NO(17) <=> H2NONO(100) + note: |- + Reaction index: Chemkin #766; RMG #4561 + PDep reaction: PDepNetwork #301 + Flux pairs: NO(14), H2NONO(100); H2NO(17), H2NONO(100); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -8.817 + - -0.005943 + - -0.003628 + - -0.00169 + - - 7.369 + - -0.0004242 + - -0.0002574 + - -0.0001185 + - - 0.1821 + - -0.001611 + - -0.0009796 + - -0.000453 + - - 0.0244 + - -0.0004532 + - -0.0002753 + - -0.0001271 + - - 0.00311 + - -0.0001421 + - -8.583e-05 + - -3.919e-05 + - - 0.0005143 + - -4.183e-05 + - -2.512e-05 + - -1.135e-05 + equation: HNO(15) + HNO(15) <=> NO2(21) + NH2(8) + note: |- + Reaction index: Chemkin #767; RMG #5258 + PDep reaction: PDepNetwork #310 + Flux pairs: HNO(15), NO2(21); HNO(15), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 1.437 + - 1.259 + - -0.1169 + - -0.0335 + - - 2.29 + - 0.07044 + - 0.03057 + - 0.006069 + - - -0.06408 + - -0.008419 + - -0.001786 + - 0.001154 + - - -0.0004234 + - -0.006987 + - -0.002369 + - 9.86e-05 + - - 0.006207 + - -0.002061 + - -0.0007152 + - 7.858e-06 + - - 0.00143 + - -0.0002335 + - -4.017e-05 + - 3.077e-05 + equation: HNO(15) + HNO(15) <=> H2N2O2(395) + note: |- + Reaction index: Chemkin #768; RMG #3038 + PDep reaction: PDepNetwork #309 + Flux pairs: HNO(15), H2N2O2(395); HNO(15), H2N2O2(395); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.96 + - 0.333 + - -0.1088 + - 0.0133 + - - -0.4913 + - 0.2553 + - -0.05214 + - -0.006856 + - - -0.09388 + - 0.04734 + - -1.423e-05 + - -0.00347 + - - -0.013 + - -0.002823 + - 0.003411 + - 0.0004507 + - - 0.0003036 + - -0.005273 + - 0.0009076 + - 0.0007391 + - - 0.0004838 + - -0.001672 + - -2.68e-05 + - 0.0002617 + equation: NO(14) + HNOH(18) <=> H2N2O2(395) + note: |- + Reaction index: Chemkin #769; RMG #5428 + PDep reaction: PDepNetwork #303 + Flux pairs: NO(14), H2N2O2(395); HNOH(18), H2N2O2(395); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 2.0 + - -0.2236 + - -0.1096 + - -0.03213 + - - 2.389 + - 0.0745 + - 0.03299 + - 0.007072 + - - -0.1069 + - -0.006483 + - -0.00102 + - 0.001264 + - - -0.03645 + - -0.005866 + - -0.002025 + - 5.781e-05 + - - -0.007938 + - -0.001647 + - -0.0005983 + - -1.869e-05 + - - -0.00136 + - -0.000103 + - -4.562e-06 + - 2.25e-05 + equation: HNO(15) + HNO(15) <=> NO(14) + HNOH(18) + note: |- + Reaction index: Chemkin #770; RMG #5440 + PDep reaction: PDepNetwork #309 + Flux pairs: HNO(15), HNOH(18); HNO(15), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -6.253 + - -0.0193 + - -0.01138 + - -0.004977 + - - 9.842 + - 0.01006 + - 0.005788 + - 0.00241 + - - 0.02419 + - -0.004264 + - -0.002442 + - -0.001007 + - - -0.02962 + - -0.0003809 + - -0.0002293 + - -0.0001038 + - - -0.01698 + - 0.0004009 + - 0.0002381 + - 0.0001054 + - - -0.005185 + - 0.0001781 + - 0.0001094 + - 5.139e-05 + equation: H2N2O2(395) + NH3(1) <=> HNOH(18) + N2H3O(84) + note: |- + Reaction index: Chemkin #771; RMG #5713 + PDep reaction: PDepNetwork #597 + Flux pairs: H2N2O2(395), N2H3O(84); NH3(1), HNOH(18); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -0.6236 + - -2.534e-05 + - -1.553e-05 + - -7.286e-06 + - - 4.393 + - -9.095e-06 + - -5.574e-06 + - -2.615e-06 + - - 0.1019 + - -8.268e-06 + - -5.067e-06 + - -2.377e-06 + - - 0.02199 + - -3.885e-06 + - -2.381e-06 + - -1.117e-06 + - - 0.004477 + - -1.381e-06 + - -8.461e-07 + - -3.969e-07 + - - 0.000854 + - 3.194e-08 + - 1.959e-08 + - 9.206e-09 + equation: NO2(21) + N2H3(12) <=> HONO(22) + H2NN(11) + note: |- + Reaction index: Chemkin #772; RMG #5727 + PDep reaction: PDepNetwork #287 + Flux pairs: NO2(21), HONO(22); N2H3(12), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -8.686 + - -0.000123 + - -7.533e-05 + - -3.532e-05 + - - 8.32 + - -0.0002279 + - -0.0001396 + - -6.546e-05 + - - -0.04963 + - -0.0001845 + - -0.000113 + - -5.298e-05 + - - -0.01756 + - -0.0001332 + - -8.16e-05 + - -3.824e-05 + - - -0.005396 + - -8.724e-05 + - -5.344e-05 + - -2.504e-05 + - - -0.001638 + - -5.226e-05 + - -3.201e-05 + - -1.499e-05 + equation: NO(14) + HNO(15) <=> N2O2(392) + H(5) + note: |- + Reaction index: Chemkin #773; RMG #5738 + PDep reaction: PDepNetwork #299 + Flux pairs: HNO(15), N2O2(392); NO(14), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 3.925 + - -0.0005862 + - -0.0003591 + - -0.0001683 + - - 4.731 + - 0.0006404 + - 0.0003921 + - 0.0001837 + - - 0.05709 + - -0.0001292 + - -7.904e-05 + - -3.696e-05 + - - 0.01075 + - -3.633e-06 + - -2.258e-06 + - -1.086e-06 + - - 0.001581 + - 1.137e-07 + - 7.253e-08 + - 3.639e-08 + - - 0.0001818 + - 2.071e-06 + - 1.269e-06 + - 5.945e-07 + equation: OH(27) + H2NO(17) <=> H(5) + HONHO(221) + note: |- + Reaction index: Chemkin #774; RMG #5749 + PDep reaction: PDepNetwork #70 + Flux pairs: H2NO(17), HONHO(221); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: H(5) + [NH]OO(448) <=> NH2OOH(134) + note: |- + Reaction index: Chemkin #775; RMG #2892 + Template reaction: R_Recombination + Flux pairs: [NH]OO(448), NH2OOH(134); H(5), NH2OOH(134); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO + rate-constant: + A: 7277920000000.0 + Ea: 0.0 + b: 0.315 +- equation: OH(27) + NH2OOH(134) <=> H2O(29) + [NH]OO(448) + note: |- + Reaction index: Chemkin #776; RMG #2901 + Template reaction: H_Abstraction + Flux pairs: OH(27), H2O(29); NH2OOH(134), [NH]OO(448); + Estimated using average of templates [N3s/H2/NonDe;O_pri_rad] + [N3s/H2/NonDeO;O_rad] for rate rule [N3s/H2/NonDeO;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 527636.2 + Ea: 14.091 + b: 2.345 +- equation: O(28) + NH2OOH(134) <=> OH(27) + [NH]OO(448) + note: |- + Reaction index: Chemkin #777; RMG #2902 + Template reaction: H_Abstraction + Flux pairs: O(28), OH(27); NH2OOH(134), [NH]OO(448); + From training reaction 707 used for N3s/H2/NonDeO;O_atom_triplet + Exact match found for rate rule [N3s/H2/NonDeO;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 660000000.0 + Ea: 12.323 + b: 1.5 +- equation: HO2(30) + NH2OOH(134) <=> H2O2(31) + [NH]OO(448) + note: |- + Reaction index: Chemkin #778; RMG #2903 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); NH2OOH(134), [NH]OO(448); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- equation: NNH(9) + [NH]OO(448) <=> N2(2) + NH2OOH(134) + note: |- + Reaction index: Chemkin #779; RMG #2904 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); NNH(9), N2(2); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 0.0 + b: 2.0 +- equation: HO2(30) + [NH]OO(448) <=> O2(3) + NH2OOH(134) + note: |- + Reaction index: Chemkin #780; RMG #2905 + Template reaction: H_Abstraction + Flux pairs: HO2(30), O2(3); [NH]OO(448), NH2OOH(134); + Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_pri] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 44797460.0 + Ea: 6.347 + b: 1.503 +- equation: H(5) + NH2OOH(134) <=> H2(4) + [NH]OO(448) + note: |- + Reaction index: Chemkin #781; RMG #2906 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); NH2OOH(134), [NH]OO(448); + From training reaction 706 used for N3s/H2/NonDeO;H_rad + Exact match found for rate rule [N3s/H2/NonDeO;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 960000000.0 + Ea: 6.25 + b: 1.5 +- equation: NH(7) + [NH]OO(448) <=> N(6) + NH2OOH(134) + note: |- + Reaction index: Chemkin #782; RMG #2907 + Template reaction: H_Abstraction + Flux pairs: NH(7), N(6); [NH]OO(448), NH2OOH(134); + Estimated using template [NH_triplet_H;N3s_rad] for rate rule [NH_triplet_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 24.191 + b: 1.94 +- equation: NH2(8) + [NH]OO(448) <=> NH(7) + NH2OOH(134) + note: |- + Reaction index: Chemkin #783; RMG #2908 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH(7); [NH]OO(448), NH2OOH(134); + From training reaction 3080 used for NH2_rad_H;N3s_rad_pri + Exact match found for rate rule [NH2_rad_H;N3s_rad_pri] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- equation: NH2(8) + NH2OOH(134) <=> [NH]OO(448) + NH3(1) + note: |- + Reaction index: Chemkin #784; RMG #2909 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH3(1); NH2OOH(134), [NH]OO(448); + Estimated using template [N3s/H2/NonDe;NH2_rad] for rate rule [N3s/H2/NonDeO;NH2_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 68278.84 + Ea: 3.92 + b: 2.385 +- equation: '[NH]OO(448) + N2H2(10) <=> NNH(9) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #785; RMG #2912 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); [NH]OO(448), NH2OOH(134); + Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 3600000.0 + Ea: -1.15 + b: 1.94 +- equation: '[NH]OO(448) + H2NN(11) <=> NNH(9) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #786; RMG #2915 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); [NH]OO(448), NH2OOH(134); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: '[NH]OO(448) + N2H3(12) <=> N2H2(10) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #787; RMG #2916 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); N2H3(12), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 0.815 + b: 2.0 +- equation: '[NH]OO(448) + N2H3(12) <=> H2NN(11) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #788; RMG #2919 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); N2H3(12), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_N-1CNS->C + rate-constant: + A: 1200000.0 + Ea: 5.955 + b: 2.0 +- equation: '[NH]OO(448) + N2H4(13) <=> NH2OOH(134) + N2H3(12)' + note: |- + Reaction index: Chemkin #789; RMG #2920 + Template reaction: H_Abstraction + Flux pairs: N2H4(13), N2H3(12); [NH]OO(448), NH2OOH(134); + Estimated using template [N3s/H2/NonDeN;N3s_rad] for rate rule [N3s/H2/NonDeN;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2590.0 + Ea: 0.7 + b: 2.83 +- equation: HON(16) + [NH]OO(448) <=> NO(14) + NH2OOH(134) + note: |- + Reaction index: Chemkin #790; RMG #2923 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: HNO(15) + [NH]OO(448) <=> NO(14) + NH2OOH(134) + note: |- + Reaction index: Chemkin #791; RMG #2924 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); [NH]OO(448), NH2OOH(134); + Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: -1.15 + b: 1.94 +- equation: HNOH(18) + [NH]OO(448) <=> HNO(15) + NH2OOH(134) + note: |- + Reaction index: Chemkin #792; RMG #2925 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 1.764 + b: 1.94 +- equation: H2NO(17) + [NH]OO(448) <=> HNO(15) + NH2OOH(134) + note: |- + Reaction index: Chemkin #793; RMG #2926 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); H2NO(17), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 2.406 + b: 1.263 +- equation: HNOH(18) + [NH]OO(448) <=> HON(16) + NH2OOH(134) + note: |- + Reaction index: Chemkin #794; RMG #2927 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); [NH]OO(448), NH2OOH(134); + Estimated using average of templates [N3s_rad_H;N3s_rad_pri] + [N3s_rad_H_pri;N3s_rad] for rate rule [N3s_rad_H_pri;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1861451.0 + Ea: 8.377 + b: 1.965 +- equation: '[NH]OO(448) + NH2OH(19) <=> H2NO(17) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #795; RMG #2928 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); [NH]OO(448), NH2OOH(134); + Estimated using template [O_sec;N3s_rad] for rate rule [O/H/NonDeN;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 2.785 + b: 1.94 +- equation: '[NH]OO(448) + NH2OH(19) <=> HNOH(18) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #796; RMG #2931 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), HNOH(18); [NH]OO(448), NH2OOH(134); + Estimated using template [N3s/H2/NonDe;N3s_rad] for rate rule [N3s/H2/NonDeO;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 68278.84 + Ea: 3.92 + b: 2.385 +- equation: HONO(22) + [NH]OO(448) <=> NO2(21) + NH2OOH(134) + note: |- + Reaction index: Chemkin #797; RMG #2942 + Template reaction: H_Abstraction + Flux pairs: HONO(22), NO2(21); [NH]OO(448), NH2OOH(134); + Estimated using template [O/H/OneDeN;N3s_rad] for rate rule [O/H/OneDeN;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 1.92 + b: 1.94 +- equation: HNO2(23) + [NH]OO(448) <=> NO2(21) + NH2OOH(134) + note: |- + Reaction index: Chemkin #798; RMG #2943 + Template reaction: H_Abstraction + Flux pairs: HNO2(23), NO2(21); [NH]OO(448), NH2OOH(134); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_pri] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 0.87 + b: 1.94 +- equation: HONHO(221) + [NH]OO(448) <=> HONO(22) + NH2OOH(134) + note: |- + Reaction index: Chemkin #799; RMG #2947 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); HONHO(221), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HONHO(221) + [NH]OO(448) <=> HNO2(23) + NH2OOH(134) + note: |- + Reaction index: Chemkin #800; RMG #2949 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.141 + b: 1.94 +- equation: NO3(24) + NH2OOH(134) <=> HONO2(25) + [NH]OO(448) + note: |- + Reaction index: Chemkin #801; RMG #2952 + Template reaction: H_Abstraction + Flux pairs: NO3(24), HONO2(25); NH2OOH(134), [NH]OO(448); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/OneDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 174000.0 + Ea: 9.56 + b: 2.69 +- equation: NO[O](250) + NH2OOH(134) <=> [NH]OO(448) + NH2OOH(134) + note: |- + Reaction index: Chemkin #802; RMG #2953 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); NH2OOH(134), [NH]OO(448); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- equation: '[NH]OO(448) + N[N]O(233) <=> NH2NO(81) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #803; RMG #3510 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: '[NH]OO(448) + N2H3O(84) <=> NH2NO(81) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #804; RMG #3511 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); N2H3O(84), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: OH(27) + HNO(T)(118) <=> [NH]OO(448) + note: |- + Reaction index: Chemkin #805; RMG #4569 + Template reaction: R_Recombination + Flux pairs: HNO(T)(118), [NH]OO(448); OH(27), [NH]OO(448); + Estimated from node Root_N-1R->H_1CNOS->N_Ext-1N-R + rate-constant: + A: 6742360000000.0 + Ea: 0.0 + b: 0.142 +- equation: '[NH]OO(448) <=> HONHO(221)' + note: |- + Reaction index: Chemkin #806; RMG #4648 + Template reaction: intra_OH_migration + Flux pairs: [NH]OO(448), HONHO(221); + Estimated using template [RnOOH;Y_rad_out] for rate rule [ROOH;Y_rad_out] + Euclidian distance = 1.0 + family: intra_OH_migration + rate-constant: + A: 47290620000.0 + Ea: 22.631 + b: 0.0 +- equation: O(28) + [NH]OO(448) <=> OH(27) + HNOO(137) + note: |- + Reaction index: Chemkin #807; RMG #5110 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); O(28), OH(27); + From training reaction 205 used for O/H/NonDeO;O_atom_triplet + Exact match found for rate rule [O/H/NonDeO;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(27) + [NH]OO(448) <=> HNOO(137) + H2O(29) + note: |- + Reaction index: Chemkin #808; RMG #5111 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); OH(27), H2O(29); + From training reaction 206 used for O/H/NonDeO;O_pri_rad + Exact match found for rate rule [O/H/NonDeO;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(30) + HNOO(137) <=> O2(3) + [NH]OO(448) + note: |- + Reaction index: Chemkin #809; RMG #5112 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HO2(30), O2(3); + From training reaction 404 used for Orad_O_H;O_rad/NonDeO + Exact match found for rate rule [Orad_O_H;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 17500000000.0 + Ea: -3.275 + b: 0.0 +- equation: HO2(30) + [NH]OO(448) <=> HNOO(137) + H2O2(31) + note: |- + Reaction index: Chemkin #810; RMG #5113 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); HO2(30), H2O2(31); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 10.679 + b: 2.5 +- equation: NH2(8) + [NH]OO(448) <=> HNOO(137) + NH3(1) + note: |- + Reaction index: Chemkin #811; RMG #5114 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); NH2(8), NH3(1); + Estimated using template [O_sec;NH2_rad] for rate rule [O/H/NonDeO;NH2_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 2.785 + b: 1.94 +- equation: H(5) + [NH]OO(448) <=> HNOO(137) + H2(4) + note: |- + Reaction index: Chemkin #812; RMG #5117 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); H(5), H2(4); + From training reaction 203 used for O/H/NonDeO;H_rad + Exact match found for rate rule [O/H/NonDeO;H_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 54000000000.0 + Ea: 1.86 + b: 0.0 +- equation: H(5) + HNOO(137) <=> [NH]OO(448) + note: |- + Reaction index: Chemkin #813; RMG #5118 + Template reaction: R_Recombination + Flux pairs: HNOO(137), [NH]OO(448); H(5), [NH]OO(448); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: NH(7) + HNOO(137) <=> N(6) + [NH]OO(448) + note: |- + Reaction index: Chemkin #814; RMG #5120 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH(7), N(6); + Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] + [NH_triplet_H;O_rad] for rate rule [NH_triplet_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 78700.17 + Ea: 3.685 + b: 2.261 +- equation: HNOO(137) + NH2(8) <=> NH(7) + [NH]OO(448) + note: |- + Reaction index: Chemkin #815; RMG #5121 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH2(8), NH(7); + Estimated using template [N3s_rad_H;O_rad] for rate rule [NH2_rad_H;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HNOO(137) + NNH(9) <=> N2(2) + [NH]OO(448) + note: |- + Reaction index: Chemkin #816; RMG #5123 + Template reaction: Disproportionation + Flux pairs: NNH(9), N2(2); HNOO(137), [NH]OO(448); + Estimated from 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 + rate-constant: + A: 14000.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + N2H2(10) <=> NNH(9) + [NH]OO(448) + note: |- + Reaction index: Chemkin #817; RMG #5130 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); N2H2(10), NNH(9); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 4800000.0 + Ea: -1.19 + b: 2.0 +- equation: HNOO(137) + H2NN(11) <=> NNH(9) + [NH]OO(448) + note: |- + Reaction index: Chemkin #818; RMG #5133 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); H2NN(11), NNH(9); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 430714.2 + Ea: 4.185 + b: 2.16 +- equation: HNOO(137) + N2H3(12) <=> [NH]OO(448) + N2H2(10) + note: |- + Reaction index: Chemkin #819; RMG #5137 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H2(10); HNOO(137), [NH]OO(448); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58000.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + N2H3(12) <=> [NH]OO(448) + H2NN(11) + note: |- + Reaction index: Chemkin #820; RMG #5142 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); HNOO(137), [NH]OO(448); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.802 + b: 2.69 +- equation: HNOO(137) + N2H4(13) <=> [NH]OO(448) + N2H3(12) + note: |- + Reaction index: Chemkin #821; RMG #5147 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); N2H4(13), N2H3(12); + From training reaction 724 used for N3s/H2/NonDeN;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 116000.0 + Ea: -1.6 + b: 2.69 +- equation: HNO(15) + HNOO(137) <=> NO(14) + [NH]OO(448) + note: |- + Reaction index: Chemkin #822; RMG #5148 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HNO(15), NO(14); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -1.19 + b: 2.0 +- equation: HON(16) + HNOO(137) <=> NO(14) + [NH]OO(448) + note: |- + Reaction index: Chemkin #823; RMG #5149 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); HNOO(137), [NH]OO(448); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + H2NO(17) <=> HNO(15) + [NH]OO(448) + note: |- + Reaction index: Chemkin #824; RMG #5150 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); HNOO(137), [NH]OO(448); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58000.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + H2NO(17) <=> HNO(T)(118) + [NH]OO(448) + note: |- + Reaction index: Chemkin #825; RMG #5151 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); H2NO(17), HNO(T)(118); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [N5sc_radH;O_rad/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 10322.86 + Ea: 7.859 + b: 2.522 +- equation: HNOO(137) + HNOH(18) <=> HNO(15) + [NH]OO(448) + note: |- + Reaction index: Chemkin #826; RMG #5153 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); HNOO(137), [NH]OO(448); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + HNOH(18) <=> HON(16) + [NH]OO(448) + note: |- + Reaction index: Chemkin #827; RMG #5154 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HNOH(18), HON(16); + Estimated using template [N3s_rad_H_pri;O_rad] for rate rule [N3s_rad_H_pri;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HNOO(137) + NH2OH(19) <=> H2NO(17) + [NH]OO(448) + note: |- + Reaction index: Chemkin #828; RMG #5155 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH2OH(19), H2NO(17); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 14000.0 + Ea: 15.62 + b: 2.69 +- equation: HNOO(137) + NH2OH(19) <=> HNOH(18) + [NH]OO(448) + note: |- + Reaction index: Chemkin #829; RMG #5156 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH2OH(19), HNOH(18); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- equation: HNOO(137) + HONO(22) <=> NO2(21) + [NH]OO(448) + note: |- + Reaction index: Chemkin #830; RMG #5157 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HONO(22), NO2(21); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 4486.829 + Ea: 5.736 + b: 2.72 +- equation: HNO2(23) + HNOO(137) <=> NO2(21) + [NH]OO(448) + note: |- + Reaction index: Chemkin #831; RMG #5158 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HNO2(23), NO2(21); + Estimated using average of templates [X_H;O_rad/NonDeO] + [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 215357.1 + Ea: 4.185 + b: 2.16 +- equation: NO3(24) + [NH]OO(448) <=> HNOO(137) + HONO2(25) + note: |- + Reaction index: Chemkin #832; RMG #5159 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), HNOO(137); NO3(24), HONO2(25); + Estimated using template [O/H/NonDeO;O_rad/OneDe] for rate rule [O/H/NonDeO;O_rad/OneDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.10485 + Ea: 19.545 + b: 3.75 +- equation: HNOO(137) + NO[O](250) <=> HNOO(137) + [NH]OO(448) + note: |- + Reaction index: Chemkin #833; RMG #5160 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NO[O](250), HNOO(137); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- duplicate: true + equation: HNOO(137) + NH2OOH(134) <=> NO[O](250) + [NH]OO(448) + note: |- + Reaction index: Chemkin #834; RMG #5161 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH2OOH(134), NO[O](250); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: HNOO(137) + NH2OOH(134) <=> [NH]OO(448) + [NH]OO(448) + note: |- + Reaction index: Chemkin #835; RMG #5162 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); NH2OOH(134), [NH]OO(448); + From training reaction 711 used for N3s/H2/NonDeO;O_rad/NonDeO + Exact match found for rate rule [N3s/H2/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 9.56 + b: 2.69 +- duplicate: true + equation: HNOO(137) + NH2OOH(134) <=> NO[O](250) + [NH]OO(448) + note: |- + Reaction index: Chemkin #836; RMG #5163 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), NO[O](250); NH2OOH(134), [NH]OO(448); + Estimated using template [N3s/H2/NonDe;N3s_rad] for rate rule [N3s/H2/NonDeO;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 68278.84 + Ea: 3.92 + b: 2.385 +- equation: HNOO(137) + N2H3O(84) <=> [NH]OO(448) + NH2NO(81) + note: |- + Reaction index: Chemkin #837; RMG #5176 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); HNOO(137), [NH]OO(448); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + N[N]O(233) <=> [NH]OO(448) + NH2NO(81) + note: |- + Reaction index: Chemkin #838; RMG #5179 + Template reaction: Disproportionation + Flux pairs: N[N]O(233), NH2NO(81); HNOO(137), [NH]OO(448); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + HONHO(221) <=> HNO2(23) + [NH]OO(448) + note: |- + Reaction index: Chemkin #839; RMG #5188 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(23); HNOO(137), [NH]OO(448); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + rate-constant: + A: 29400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + HONHO(221) <=> HONO(22) + [NH]OO(448) + note: |- + Reaction index: Chemkin #840; RMG #5191 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); HNOO(137), [NH]OO(448); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: '[NH]OO(448) <=> NO[O](250)' + note: |- + Reaction index: Chemkin #841; RMG #5205 + Template reaction: intra_H_migration + Flux pairs: [NH]OO(448), NO[O](250); + Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;Y_rad_out;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 40813.26 + Ea: 32.307 + b: 2.171 +- equation: HO2(30) + NH(7) <=> [NH]OO(448) + note: |- + Reaction index: Chemkin #842; RMG #5758 + Template reaction: Birad_R_Recombination + Flux pairs: HO2(30), [NH]OO(448); NH(7), [NH]OO(448); + Estimated using template [O_rad/NonDe;Birad] for rate rule [O_rad/NonDe;N_birad/H] + Euclidian distance = 2.0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: OH(27) + HNO(15) <=> [NH]OO(448) + note: |- + Reaction index: Chemkin #843; RMG #5760 + Template reaction: R_Addition_MultipleBond + Flux pairs: HNO(15), [NH]OO(448); OH(27), [NH]OO(448); + Estimated using template [Od_R;YJ] for rate rule [Od_N3d;OJ_pri] + Euclidian distance = 2.8284271247461903 + family: R_Addition_MultipleBond + rate-constant: + A: 11699660.0 + Ea: 7.142 + b: 2.021 +- equation: H2NO(17) + [NH]OO(448) <=> HNO(T)(118) + NH2OOH(134) + note: |- + Reaction index: Chemkin #844; RMG #5802 + Template reaction: H_Abstraction + Flux pairs: [NH]OO(448), NH2OOH(134); H2NO(17), HNO(T)(118); + Estimated using template [Xrad_H;N3s_rad_pri] for rate rule [N5sc_radH;N3s_rad_pri] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.231 + Ea: 16.754 + b: 3.93 +- duplicate: true + equation: HNOO(137) + NH2OOH(134) <=> NO[O](250) + [NH]OO(448) + note: |- + Reaction index: Chemkin #845; RMG #5825 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), [NH]OO(448); HNOO(137), NO[O](250); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- duplicate: true + equation: HNOO(137) + NH2OOH(134) <=> NO[O](250) + [NH]OO(448) + note: |- + Reaction index: Chemkin #846; RMG #5827 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), NO[O](250); HNOO(137), [NH]OO(448); + From training reaction 208 used for O/H/NonDeO;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeO;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: O(28) + O[N]O(236) <=> OH(27) + HONO(22) + note: |- + Reaction index: Chemkin #847; RMG #1828 + Template reaction: Disproportionation + Flux pairs: O(28), OH(27); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_N-2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 660000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + O[N]O(236) <=> HONO(22) + H2O(29) + note: |- + Reaction index: Chemkin #848; RMG #1863 + Template reaction: Disproportionation + Flux pairs: OH(27), H2O(29); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: O2(3) + O[N]O(236) <=> HO2(30) + HONO(22) + note: |- + Reaction index: Chemkin #849; RMG #1900 + Template reaction: Disproportionation + Flux pairs: O2(3), HO2(30); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 508552000.0 + Ea: 0.0 + b: 1.573 +- equation: HO2(30) + O[N]O(236) <=> HONO(22) + H2O2(31) + note: |- + Reaction index: Chemkin #850; RMG #1916 + Template reaction: Disproportionation + Flux pairs: HO2(30), H2O2(31); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- equation: NH2(8) + O[N]O(236) <=> HONO(22) + NH3(1) + note: |- + Reaction index: Chemkin #851; RMG #1939 + Template reaction: Disproportionation + Flux pairs: NH2(8), NH3(1); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.0 + b: 1.94 +- equation: H(5) + O[N]O(236) <=> HONO(22) + H2(4) + note: |- + Reaction index: Chemkin #852; RMG #1997 + Template reaction: Disproportionation + Flux pairs: H(5), H2(4); O[N]O(236), HONO(22); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_N-2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 960000000.0 + Ea: 0.0 + b: 1.5 +- equation: N(6) + O[N]O(236) <=> NH(7) + HONO(22) + note: |- + Reaction index: Chemkin #853; RMG #2057 + Template reaction: Disproportionation + Flux pairs: N(6), NH(7); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 186355200.0 + Ea: 0.0 + b: 1.48 +- equation: NH(7) + O[N]O(236) <=> HONO(22) + NH2(8) + note: |- + Reaction index: Chemkin #854; RMG #2096 + Template reaction: Disproportionation + Flux pairs: NH(7), NH2(8); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121397000000000.0 + Ea: 0.745 + b: -0.073 +- equation: NNH(9) + O[N]O(236) <=> HONO(22) + N2H2(10) + note: |- + Reaction index: Chemkin #855; RMG #2245 + Template reaction: Disproportionation + Flux pairs: NNH(9), HONO(22); O[N]O(236), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 2.056 + b: 1.94 +- equation: NNH(9) + O[N]O(236) <=> HONO(22) + H2NN(11) + note: |- + Reaction index: Chemkin #856; RMG #2290 + Template reaction: Disproportionation + Flux pairs: NNH(9), HONO(22); O[N]O(236), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 9.371 + b: 1.94 +- equation: O[N]O(236) + N2H3(12) <=> HONO(22) + N2H4(13) + note: |- + Reaction index: Chemkin #857; RMG #2398 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H4(13); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.084 + b: 1.94 +- equation: NO(14) + O[N]O(236) <=> HNO(15) + HONO(22) + note: |- + Reaction index: Chemkin #858; RMG #2451 + Template reaction: Disproportionation + Flux pairs: NO(14), HONO(22); O[N]O(236), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 6.119 + b: 1.94 +- equation: HNO(T)(118) + O[N]O(236) <=> HONO(22) + H2NO(17) + note: |- + Reaction index: Chemkin #859; RMG #2499 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), H2NO(17); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.111 + b: 1.94 +- equation: HNO(T)(118) + O[N]O(236) <=> HONO(22) + HNOH(18) + note: |- + Reaction index: Chemkin #860; RMG #2521 + Template reaction: Disproportionation + Flux pairs: HNO(T)(118), HNOH(18); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: HON(16) + O[N]O(236) <=> HONO(22) + HNOH(18) + note: |- + Reaction index: Chemkin #861; RMG #2523 + Template reaction: Disproportionation + Flux pairs: O[N]O(236), HONO(22); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121397000000000.0 + Ea: 2.232 + b: -0.073 +- equation: H2NO(17) + O[N]O(236) <=> HONO(22) + NH2OH(19) + note: |- + Reaction index: Chemkin #862; RMG #2543 + Template reaction: Disproportionation + Flux pairs: H2NO(17), NH2OH(19); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- equation: HNOH(18) + O[N]O(236) <=> HONO(22) + NH2OH(19) + note: |- + Reaction index: Chemkin #863; RMG #2545 + Template reaction: Disproportionation + Flux pairs: O[N]O(236), HONO(22); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.0 + b: 1.94 +- equation: NO2(21) + O[N]O(236) <=> HONO(22) + HONO(22) + note: |- + Reaction index: Chemkin #864; RMG #2570 + Template reaction: Disproportionation + Flux pairs: NO2(21), HONO(22); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 117600.0 + Ea: 0.0 + b: 2.69 +- equation: NO2(21) + O[N]O(236) <=> HNO2(23) + HONO(22) + note: |- + Reaction index: Chemkin #865; RMG #2574 + Template reaction: Disproportionation + Flux pairs: O[N]O(236), HONO(22); NO2(21), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 1.005 + b: 1.94 +- equation: NO3(24) + O[N]O(236) <=> HONO(22) + HONO2(25) + note: |- + Reaction index: Chemkin #866; RMG #2576 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 176400.0 + Ea: 0.0 + b: 2.69 +- equation: HNOO(137) + O[N]O(236) <=> HONO(22) + NO[O](250) + note: |- + Reaction index: Chemkin #867; RMG #2792 + Template reaction: Disproportionation + Flux pairs: HNOO(137), NO[O](250); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.0 + b: 1.94 +- equation: NO[O](250) + O[N]O(236) <=> HONO(22) + NH2OOH(134) + note: |- + Reaction index: Chemkin #868; RMG #2944 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- equation: O[N]O(236) + [NH]OO(448) <=> HONO(22) + NH2OOH(134) + note: |- + Reaction index: Chemkin #869; RMG #2945 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.0 + b: 1.94 +- data: + - - 8.377 + - 0.4525 + - -0.1749 + - 0.001335 + - - -0.1516 + - 0.01893 + - 0.04514 + - 0.01296 + - - -0.4153 + - 0.06896 + - 0.00236 + - -0.003388 + - - -0.1025 + - 0.02844 + - -0.003229 + - -0.0001201 + - - -0.01792 + - -0.005203 + - 0.0006671 + - 0.0003631 + - - -0.0002065 + - -0.007847 + - 0.001271 + - -0.0001068 + equation: OH(27) + HNO(15) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #870; RMG #4657 + PDep reaction: PDepNetwork #68 + Flux pairs: OH(27), O[N]O(236); HNO(15), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.879 + - 1.489 + - -0.006658 + - -0.003077 + - - -0.4034 + - 0.009624 + - 0.005827 + - 0.002673 + - - -0.1869 + - -0.0005553 + - -0.0003205 + - -0.0001338 + - - 0.003158 + - -0.0002744 + - -0.0001696 + - -8.077e-05 + - - -0.00126 + - -3.656e-05 + - -2.29e-05 + - -1.116e-05 + - - 0.006323 + - -0.0001728 + - -0.0001039 + - -4.703e-05 + equation: O(28) + HNOH(18) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #871; RMG #4666 + PDep reaction: PDepNetwork #90 + Flux pairs: O(28), O[N]O(236); HNOH(18), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.25 + - 0.3828 + - -0.05839 + - -6.611e-05 + - - 1.072 + - 0.2368 + - -0.02708 + - 0.01279 + - - -0.09965 + - 0.06825 + - 0.01088 + - -0.0004266 + - - -0.05726 + - 0.01831 + - 0.008426 + - -0.001067 + - - -0.01611 + - 0.002184 + - -1.825e-05 + - 0.0004856 + - - -7.96e-05 + - -0.002178 + - -0.0007938 + - 0.0005488 + equation: H(5) + HONO(22) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #872; RMG #4675 + PDep reaction: PDepNetwork #160 + Flux pairs: H(5), O[N]O(236); HONO(22), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.7 + - 1.001 + - -0.1711 + - -0.02197 + - - 1.161 + - 0.02701 + - 0.05185 + - 0.02182 + - - -0.2955 + - 0.1019 + - 0.02561 + - -0.003182 + - - -0.07722 + - 0.02658 + - 0.0001224 + - -0.002235 + - - -0.0008983 + - -0.01063 + - -0.002662 + - 0.0008945 + - - 0.004701 + - -0.006935 + - -0.0001621 + - 0.0005105 + equation: H(5) + HNO2(23) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #873; RMG #4684 + PDep reaction: PDepNetwork #161 + Flux pairs: H(5), O[N]O(236); HNO2(23), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.97 + - 1.072 + - -0.1735 + - -0.03306 + - - -0.05722 + - 0.004397 + - 0.02528 + - 0.01574 + - - -0.2624 + - 0.1032 + - 0.02963 + - -0.002595 + - - -0.05284 + - 0.02558 + - 0.002739 + - -0.00224 + - - 0.005271 + - -0.01318 + - -0.002926 + - 0.001284 + - - 0.005015 + - -0.007043 + - -0.0006035 + - 0.0006255 + equation: OH(27) + HNO(T)(118) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #874; RMG #4693 + PDep reaction: PDepNetwork #472 + Flux pairs: OH(27), O[N]O(236); HNO(T)(118), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 4.892 + - 0.7969 + - -0.1277 + - -0.0003913 + - - 3.407 + - 0.3762 + - 0.02713 + - -0.01181 + - - -0.1708 + - 0.0413 + - 0.01743 + - 0.00153 + - - -0.04174 + - 0.004863 + - 0.0008211 + - 0.000999 + - - -0.004912 + - -0.002342 + - -0.0004135 + - 7.196e-05 + - - 0.002656 + - -0.003101 + - 0.0001276 + - -7.418e-05 + equation: HONHO(221) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #875; RMG #4933 + PDep reaction: PDepNetwork #522 + Flux pairs: HONHO(221), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNOO(137) + O[N]O(236) <=> HONO(22) + [NH]OO(448) + note: |- + Reaction index: Chemkin #876; RMG #5818 + Template reaction: Disproportionation + Flux pairs: HNOO(137), [NH]OO(448); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O_Ext-4O-R_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 58800.0 + Ea: 0.0 + b: 2.69 +- data: + - - 11.86 + - -0.1301 + - -0.07113 + - -0.02671 + - - -1.532 + - 0.06261 + - 0.03385 + - 0.01233 + - - -0.5038 + - 0.03277 + - 0.01625 + - 0.004787 + - - -0.05885 + - -0.003173 + - -0.001487 + - -0.0003475 + - - -0.00585 + - -0.007044 + - -0.003142 + - -0.0006357 + - - -0.007617 + - -0.0007868 + - -0.0004345 + - -0.0001691 + equation: OH(27) + HON(16) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #877; RMG #5935 + PDep reaction: PDepNetwork #69 + Flux pairs: HON(16), HNO(15); OH(27), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.58 + - 1.376 + - -0.06699 + - -0.0243 + - - -0.3052 + - 0.0569 + - 0.03031 + - 0.01064 + - - -0.1778 + - 0.03407 + - 0.01651 + - 0.004523 + - - -0.02698 + - -0.001665 + - -0.0006383 + - -4.969e-06 + - - 0.01327 + - -0.007498 + - -0.003267 + - -0.0005906 + - - 0.004956 + - -0.0008801 + - -0.000456 + - -0.000155 + equation: OH(27) + HON(16) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #878; RMG #5929 + PDep reaction: PDepNetwork #69 + Flux pairs: OH(27), O[N]O(236); HON(16), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.84 + - 1.357 + - -0.07792 + - -0.02888 + - - -0.1856 + - 0.05788 + - 0.03117 + - 0.01123 + - - -0.2822 + - 0.0366 + - 0.01784 + - 0.004995 + - - -0.02142 + - -0.001757 + - -0.0008069 + - -0.0001655 + - - 0.01102 + - -0.007653 + - -0.003333 + - -0.0006028 + - - 0.003515 + - -0.001137 + - -0.0005771 + - -0.0001866 + equation: OH(27) + HON(16) <=> HONHO(221) + note: |- + Reaction index: Chemkin #879; RMG #5930 + PDep reaction: PDepNetwork #69 + Flux pairs: OH(27), HONHO(221); HON(16), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.74 + - -0.1018 + - -0.05566 + - -0.02085 + - - 0.07998 + - 0.06931 + - 0.03757 + - 0.01377 + - - -0.02922 + - 0.02373 + - 0.01179 + - 0.003493 + - - -0.003226 + - -0.005372 + - -0.002511 + - -0.0005857 + - - 0.007885 + - -0.005905 + - -0.002685 + - -0.0005871 + - - 0.0001164 + - -0.0002559 + - -0.0002209 + - -0.0001478 + equation: OH(27) + HON(16) <=> H(5) + HONO(22) + note: |- + Reaction index: Chemkin #880; RMG #5931 + PDep reaction: PDepNetwork #69 + Flux pairs: HON(16), HONO(22); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.73 + - -0.1086 + - -0.0601 + - -0.02314 + - - 0.6557 + - 0.06639 + - 0.03622 + - 0.01347 + - - -0.1889 + - 0.02501 + - 0.01279 + - 0.00411 + - - 0.0126 + - -0.005188 + - -0.002514 + - -0.0006739 + - - 0.007087 + - -0.005747 + - -0.002685 + - -0.000653 + - - -0.007728 + - -0.0002373 + - -0.0001967 + - -0.0001272 + equation: OH(27) + HON(16) <=> OH(27) + HNO(T)(118) + note: |- + Reaction index: Chemkin #881; RMG #5932 + PDep reaction: PDepNetwork #69 + Flux pairs: HON(16), HNO(T)(118); OH(27), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.68 + - -0.1036 + - -0.05736 + - -0.02213 + - - 0.3324 + - 0.06867 + - 0.03756 + - 0.01405 + - - -0.2021 + - 0.02344 + - 0.01206 + - 0.003933 + - - 0.008481 + - -0.005843 + - -0.002858 + - -0.0007925 + - - 0.007987 + - -0.005539 + - -0.00261 + - -0.0006545 + - - -0.005468 + - -9.353e-05 + - -0.00013 + - -0.0001114 + equation: OH(27) + HON(16) <=> H(5) + HNO2(23) + note: |- + Reaction index: Chemkin #882; RMG #5933 + PDep reaction: PDepNetwork #69 + Flux pairs: HON(16), HNO2(23); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.24 + - -0.01025 + - -0.00623 + - -0.00288 + - - 0.3626 + - 0.009414 + - 0.005703 + - 0.00262 + - - -0.1165 + - -0.0006678 + - -0.0003897 + - -0.0001665 + - - 0.03594 + - -0.000269 + - -0.0001666 + - -7.953e-05 + - - -0.004888 + - -2.4e-05 + - -1.524e-05 + - -7.595e-06 + - - -0.007596 + - -0.0001644 + - -9.884e-05 + - -4.477e-05 + equation: O(28) + HNOH(18) <=> OH(27) + HON(16) + note: |- + Reaction index: Chemkin #883; RMG #5939 + PDep reaction: PDepNetwork #90 + Flux pairs: HNOH(18), HON(16); O(28), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 1.956 + - -0.01241 + - -0.00753 + - -0.003468 + - - 6.422 + - 0.00845 + - 0.005095 + - 0.00232 + - - -0.1029 + - -0.0003963 + - -0.0002247 + - -9.02e-05 + - - -0.02743 + - 4.413e-05 + - 2.511e-05 + - 1.018e-05 + - - -0.006916 + - -3.925e-06 + - -2.228e-06 + - -9.0e-07 + - - -0.001631 + - -2.144e-06 + - -1.317e-06 + - -6.205e-07 + equation: N2O(20) + OH(27) <=> NO(14) + HON(16) + note: |- + Reaction index: Chemkin #884; RMG #6060 + PDep reaction: PDepNetwork #74 + Flux pairs: N2O(20), HON(16); OH(27), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -8.899 + - -0.003029 + - -0.001851 + - -0.0008643 + - - 11.24 + - 0.002472 + - 0.001509 + - 0.0007027 + - - 0.04993 + - -0.0002774 + - -0.0001682 + - -7.729e-05 + - - 0.001329 + - 8.937e-06 + - 5.183e-06 + - 2.184e-06 + - - -0.001057 + - -9.345e-07 + - -5.465e-07 + - -2.344e-07 + - - -0.0004689 + - -9.442e-08 + - -5.948e-08 + - -2.923e-08 + equation: N2O(20) + OH(27) <=> N2O2(392) + H(5) + note: |- + Reaction index: Chemkin #885; RMG #6061 + PDep reaction: PDepNetwork #74 + Flux pairs: N2O(20), N2O2(392); OH(27), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.799 + - 2.98 + - -0.01181 + - -0.005419 + - - 0.1694 + - 0.005363 + - 0.003182 + - 0.001405 + - - 0.008607 + - -0.001805 + - -0.00108 + - -0.0004844 + - - -0.04455 + - -0.0003776 + - -0.0002295 + - -0.0001061 + - - -0.004466 + - -3.338e-05 + - -2.248e-05 + - -1.22e-05 + - - 0.02109 + - -0.0007105 + - -0.0004221 + - -0.0001868 + equation: O1O[N]1(226) <=> NO2(21) + note: |- + Reaction index: Chemkin #886; RMG #6148 + PDep reaction: PDepNetwork #621 + Flux pairs: O1O[N]1(226), NO2(21); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.383 + - 1.482 + - -0.01063 + - -0.004878 + - - 0.4922 + - 0.006295 + - 0.003755 + - 0.001675 + - - 0.07064 + - -0.001472 + - -0.0008775 + - -0.0003913 + - - -0.02046 + - -0.0003214 + - -0.0001955 + - -9.047e-05 + - - 0.00532 + - -1.212e-05 + - -9.765e-06 + - -6.509e-06 + - - 0.01108 + - -0.0006468 + - -0.0003846 + - -0.0001706 + equation: O1O[N]1(226) <=> O(28) + NO(14) + note: |- + Reaction index: Chemkin #887; RMG #6160 + PDep reaction: PDepNetwork #621 + Flux pairs: O1O[N]1(226), O(28); O1O[N]1(226), NO(14); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.466 + - 1.496 + - -0.002487 + - -0.001155 + - - 2.292 + - -0.004418 + - -0.00269 + - -0.001247 + - - -0.2185 + - 0.0004918 + - 0.0003027 + - 0.000143 + - - -0.05239 + - 0.001471 + - 0.0008949 + - 0.0004141 + - - 0.01952 + - 0.0003576 + - 0.000215 + - 9.738e-05 + - - -0.01032 + - -0.0002206 + - -0.0001351 + - -6.321e-05 + equation: O(28) + HNO(15) <=> O1ON1(630) + note: |- + Reaction index: Chemkin #888; RMG #5106 + PDep reaction: PDepNetwork #86 + Flux pairs: O(28), O1ON1(630); HNO(15), O1ON1(630); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.911 + - 1.498 + - -0.001012 + - -0.0004727 + - - 0.8449 + - -0.001411 + - -0.0008624 + - -0.0004024 + - - -0.2059 + - 0.0003735 + - 0.0002288 + - 0.0001073 + - - 0.001831 + - 0.0003668 + - 0.000224 + - 0.0001043 + - - 0.007143 + - 7.386e-06 + - 4.208e-06 + - 1.706e-06 + - - -0.02767 + - -1.853e-05 + - -1.132e-05 + - -5.277e-06 + equation: O(28) + HNO(T)(118) <=> O1ON1(630) + note: |- + Reaction index: Chemkin #889; RMG #5109 + PDep reaction: PDepNetwork #473 + Flux pairs: O(28), O1ON1(630); HNO(T)(118), O1ON1(630); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.136 + - 2.993 + - -0.003983 + - -0.001842 + - - 0.6643 + - -0.00754 + - -0.004578 + - -0.002111 + - - -0.2871 + - 0.0001422 + - 9.262e-05 + - 4.804e-05 + - - -0.06208 + - 0.002142 + - 0.001299 + - 0.0005976 + - - 0.01415 + - 0.0007313 + - 0.0004381 + - 0.000197 + - - -0.01055 + - -0.0001978 + - -0.0001222 + - -5.813e-05 + equation: HNOO(137) <=> O1ON1(630) + note: |- + Reaction index: Chemkin #890; RMG #5196 + PDep reaction: PDepNetwork #560 + Flux pairs: HNOO(137), O1ON1(630); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O(28) + O1ON1(630) <=> O1O[N]1(226) + OH(27) + note: |- + Reaction index: Chemkin #891; RMG #6083 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); O(28), OH(27); + Estimated using template [N3s_H;O_atom_triplet] for rate rule [N3s_sec_H;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 59081430.0 + Ea: 19.859 + b: 1.72 +- equation: OH(27) + O1ON1(630) <=> O1O[N]1(226) + H2O(29) + note: |- + Reaction index: Chemkin #892; RMG #6084 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); OH(27), H2O(29); + Estimated using template [N3s_H;O_pri_rad] for rate rule [N3s_sec_H;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: 18.623 + b: 2.0 +- equation: O1O[N]1(226) + HO2(30) <=> O2(3) + O1ON1(630) + note: |- + Reaction index: Chemkin #893; RMG #6085 + Template reaction: H_Abstraction + Flux pairs: O1O[N]1(226), O1ON1(630); HO2(30), O2(3); + Estimated using template [X_H;N3s_rad] for rate rule [Orad_O_H;N3s_rad_sec] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 44797460.0 + Ea: 6.347 + b: 1.503 +- equation: HO2(30) + O1ON1(630) <=> O1O[N]1(226) + H2O2(31) + note: |- + Reaction index: Chemkin #894; RMG #6086 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HO2(30), H2O2(31); + Estimated using template [N3s_H;O_rad/NonDeO] for rate rule [N3s_sec_H;O_rad/NonDeO] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 29000.0 + Ea: 8.305 + b: 2.69 +- equation: O1ON1(630) + NH2(8) <=> O1O[N]1(226) + NH3(1) + note: |- + Reaction index: Chemkin #895; RMG #6087 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); NH2(8), NH3(1); + Estimated using template [N3s_H;NH2_rad] for rate rule [N3s_sec_H;NH2_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 34139.42 + Ea: 3.92 + b: 2.385 +- equation: H(5) + O1ON1(630) <=> O1O[N]1(226) + H2(4) + note: |- + Reaction index: Chemkin #896; RMG #6089 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); H(5), H2(4); + Estimated using template [N3s_H;H_rad] for rate rule [N3s_sec_H;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 22782150.0 + Ea: 8.789 + b: 1.865 +- equation: N(6) + O1ON1(630) <=> O1O[N]1(226) + NH(7) + note: |- + Reaction index: Chemkin #897; RMG #6092 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); N(6), NH(7); + Estimated using template [N3s_H;Y_rad_birad_trirad_quadrad] for rate rule [N3s_sec_H;N_atom_quartet] + Euclidian distance = 2.23606797749979 + family: H_Abstraction + rate-constant: + A: 226316.3 + Ea: 14.463 + b: 2.285 +- equation: NH(7) + O1ON1(630) <=> O1O[N]1(226) + NH2(8) + note: |- + Reaction index: Chemkin #898; RMG #6093 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); NH(7), NH2(8); + Estimated using template [N3s_H;NH_triplet] for rate rule [N3s_sec_H;NH_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 7.45 + Ea: 5.808 + b: 3.61 +- equation: O1O[N]1(226) + NNH(9) <=> N2(2) + O1ON1(630) + note: |- + Reaction index: Chemkin #899; RMG #6095 + Template reaction: Disproportionation + Flux pairs: NNH(9), N2(2); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O + rate-constant: + A: 334460000.0 + Ea: 0.0 + b: 1.277 +- equation: O1O[N]1(226) + N2H2(10) <=> O1ON1(630) + NNH(9) + note: |- + Reaction index: Chemkin #900; RMG #6099 + Template reaction: H_Abstraction + Flux pairs: O1O[N]1(226), O1ON1(630); N2H2(10), NNH(9); + Estimated using template [N3d/H/NonDeN;N3s_rad] for rate rule [N3d/H/NonDeN;N3s_rad_sec] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 3600000.0 + Ea: -1.15 + b: 1.94 +- equation: O1O[N]1(226) + H2NN(11) <=> O1ON1(630) + NNH(9) + note: |- + Reaction index: Chemkin #901; RMG #6101 + Template reaction: H_Abstraction + Flux pairs: O1O[N]1(226), O1ON1(630); H2NN(11), NNH(9); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_sec] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1840000.0 + Ea: 0.87 + b: 1.94 +- equation: O1O[N]1(226) + N2H3(12) <=> O1ON1(630) + N2H2(10) + note: |- + Reaction index: Chemkin #902; RMG #6104 + Template reaction: Disproportionation + Flux pairs: N2H3(12), N2H2(10); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 668920000.0 + Ea: 0.339 + b: 1.277 +- equation: O1O[N]1(226) + N2H3(12) <=> O1ON1(630) + H2NN(11) + note: |- + Reaction index: Chemkin #903; RMG #6107 + Template reaction: Disproportionation + Flux pairs: N2H3(12), H2NN(11); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O + rate-constant: + A: 334460000.0 + Ea: 7.067 + b: 1.277 +- equation: O1ON1(630) + N2H3(12) <=> O1O[N]1(226) + N2H4(13) + note: |- + Reaction index: Chemkin #904; RMG #6110 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); N2H3(12), N2H4(13); + Estimated using template [N3s_H;N3s_rad] for rate rule [N3s_sec_H;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 34139.42 + Ea: 3.92 + b: 2.385 +- equation: O1O[N]1(226) + HNO(15) <=> NO(14) + O1ON1(630) + note: |- + Reaction index: Chemkin #905; RMG #6111 + Template reaction: H_Abstraction + Flux pairs: O1O[N]1(226), O1ON1(630); HNO(15), NO(14); + Estimated using template [N3d/H/NonDeO;N3s_rad] for rate rule [N3d/H/NonDeO;N3s_rad_sec] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: -1.15 + b: 1.94 +- equation: O1O[N]1(226) + HON(16) <=> NO(14) + O1ON1(630) + note: |- + Reaction index: Chemkin #906; RMG #6112 + Template reaction: Disproportionation + Flux pairs: HON(16), NO(14); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 0.081 + b: 1.94 +- equation: O1O[N]1(226) + H2NO(17) <=> HNO(15) + O1ON1(630) + note: |- + Reaction index: Chemkin #907; RMG #6113 + Template reaction: Disproportionation + Flux pairs: H2NO(17), HNO(15); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 738300000.0 + Ea: 7.091 + b: 1.263 +- equation: HNO(T)(118) + O1ON1(630) <=> O1O[N]1(226) + H2NO(17) + note: |- + Reaction index: Chemkin #908; RMG #6114 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HNO(T)(118), H2NO(17); + Estimated using template [N3s_H;Y_1centerbirad] for rate rule [N3s_sec_H;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 5885.935 + Ea: 13.717 + b: 2.776 +- equation: O1O[N]1(226) + HNOH(18) <=> HNO(15) + O1ON1(630) + note: |- + Reaction index: Chemkin #909; RMG #6115 + Template reaction: Disproportionation + Flux pairs: HNOH(18), HNO(15); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 5.601 + b: 1.94 +- equation: HON(16) + O1ON1(630) <=> O1O[N]1(226) + HNOH(18) + note: |- + Reaction index: Chemkin #910; RMG #6116 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HON(16), HNOH(18); + Estimated using template [N3s_H;Y_1centerbirad] for rate rule [N3s_sec_H;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 5885.935 + Ea: 13.717 + b: 2.776 +- equation: O1ON1(630) + H2NO(17) <=> O1O[N]1(226) + NH2OH(19) + note: |- + Reaction index: Chemkin #911; RMG #6117 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); H2NO(17), NH2OH(19); + Estimated using template [N3s_H;O_sec_rad] for rate rule [N3s_sec_H;O_rad/NonDeN] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 29000.0 + Ea: 8.305 + b: 2.69 +- equation: O1ON1(630) + HNOH(18) <=> O1O[N]1(226) + NH2OH(19) + note: |- + Reaction index: Chemkin #912; RMG #6118 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HNOH(18), NH2OH(19); + Estimated using template [N3s_H;N3s_rad] for rate rule [N3s_sec_H;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 34139.42 + Ea: 3.92 + b: 2.385 +- equation: NO2(21) + O1ON1(630) <=> O1O[N]1(226) + HONO(22) + note: |- + Reaction index: Chemkin #913; RMG #6119 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); NO2(21), HONO(22); + Estimated using template [N3s_H;O_sec_rad] for rate rule [N3s_sec_H;O_rad/OneDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 8.305 + b: 2.69 +- equation: O1O[N]1(226) + HNO2(23) <=> NO2(21) + O1ON1(630) + note: |- + Reaction index: Chemkin #914; RMG #6120 + Template reaction: H_Abstraction + Flux pairs: O1O[N]1(226), O1ON1(630); HNO2(23), NO2(21); + Estimated using template [N5dc_H;N3s_rad] for rate rule [N5dc_H;N3s_rad_sec] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 920000.0 + Ea: 0.87 + b: 1.94 +- equation: NO3(24) + O1ON1(630) <=> O1O[N]1(226) + HONO2(25) + note: |- + Reaction index: Chemkin #915; RMG #6121 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); NO3(24), HONO2(25); + Estimated using template [N3s_H;O_sec_rad] for rate rule [N3s_sec_H;O_rad/OneDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 87000.0 + Ea: 8.305 + b: 2.69 +- equation: HNOO(137) + O1ON1(630) <=> O1O[N]1(226) + NO[O](250) + note: |- + Reaction index: Chemkin #916; RMG #6122 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HNOO(137), NO[O](250); + Estimated using template [N3s_H;N3s_rad] for rate rule [N3s_sec_H;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 34139.42 + Ea: 3.92 + b: 2.385 +- equation: O1ON1(630) + NO[O](250) <=> O1O[N]1(226) + NH2OOH(134) + note: |- + Reaction index: Chemkin #917; RMG #6123 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); NO[O](250), NH2OOH(134); + Estimated using template [N3s_H;O_rad/NonDeO] for rate rule [N3s_sec_H;O_rad/NonDeO] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 29000.0 + Ea: 8.305 + b: 2.69 +- equation: O1ON1(630) + [NH]OO(448) <=> O1O[N]1(226) + NH2OOH(134) + note: |- + Reaction index: Chemkin #918; RMG #6124 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); [NH]OO(448), NH2OOH(134); + Estimated using template [N3s_H;N3s_rad] for rate rule [N3s_sec_H;N3s_rad_pri] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 34139.42 + Ea: 3.92 + b: 2.385 +- equation: O1O[N]1(226) + N2H3O(84) <=> O1ON1(630) + NH2NO(81) + note: |- + Reaction index: Chemkin #919; RMG #6131 + Template reaction: Disproportionation + Flux pairs: N2H3O(84), NH2NO(81); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.567 + b: 1.263 +- equation: O1O[N]1(226) + N[N]O(233) <=> O1ON1(630) + NH2NO(81) + note: |- + Reaction index: Chemkin #920; RMG #6133 + Template reaction: Disproportionation + Flux pairs: N[N]O(233), NH2NO(81); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 1.385 + b: 1.94 +- equation: O1O[N]1(226) + HONHO(221) <=> HNO2(23) + O1ON1(630) + note: |- + Reaction index: Chemkin #921; RMG #6138 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HNO2(23); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + rate-constant: + A: 1800000.0 + Ea: 1.802 + b: 1.94 +- equation: O1O[N]1(226) + HONHO(221) <=> HONO(22) + O1ON1(630) + note: |- + Reaction index: Chemkin #922; RMG #6140 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONO(22); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.276 + b: 1.263 +- equation: HNOO(137) + O1ON1(630) <=> O1O[N]1(226) + [NH]OO(448) + note: |- + Reaction index: Chemkin #923; RMG #6146 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); HNOO(137), [NH]OO(448); + Estimated using template [N3s_H;O_rad/NonDeO] for rate rule [N3s_sec_H;O_rad/NonDeO] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 29000.0 + Ea: 8.305 + b: 2.69 +- equation: O1O[N]1(226) + O[N]O(236) <=> HONO(22) + O1ON1(630) + note: |- + Reaction index: Chemkin #924; RMG #6147 + Template reaction: Disproportionation + Flux pairs: O[N]O(236), HONO(22); O1O[N]1(226), O1ON1(630); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_N-4CNOS->O_N-4CN->C_2NOS->N + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3600000.0 + Ea: 0.885 + b: 1.94 +- data: + - - 13.74 + - -0.0001739 + - -0.0001066 + - -4.999e-05 + - - 0.05811 + - -3.94e-05 + - -2.414e-05 + - -1.132e-05 + - - -0.02611 + - 2.388e-05 + - 1.463e-05 + - 6.862e-06 + - - 0.006863 + - -1.614e-06 + - -9.892e-07 + - -4.642e-07 + - - 0.000635 + - 2.735e-06 + - 1.676e-06 + - 7.858e-07 + - - -0.001257 + - 3.654e-06 + - 2.239e-06 + - 1.05e-06 + equation: O1O[N]1(226) + H(5) <=> O(28) + HNO(15) + note: |- + Reaction index: Chemkin #925; RMG #6164 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), HNO(15); H(5), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.79 + - -0.0001712 + - -0.0001049 + - -4.921e-05 + - - 0.1722 + - -3.808e-05 + - -2.333e-05 + - -1.094e-05 + - - -0.06557 + - 2.371e-05 + - 1.453e-05 + - 6.815e-06 + - - 0.02341 + - -1.43e-06 + - -8.764e-07 + - -4.113e-07 + - - 5.474e-05 + - 2.734e-06 + - 1.675e-06 + - 7.856e-07 + - - 0.001334 + - 3.643e-06 + - 2.233e-06 + - 1.047e-06 + equation: O1O[N]1(226) + H(5) <=> O(28) + HNO(T)(118) + note: |- + Reaction index: Chemkin #926; RMG #6163 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), HNO(T)(118); H(5), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.207 + - 1.5 + - -0.000111 + - -5.204e-05 + - - 0.01926 + - -4.66e-05 + - -2.855e-05 + - -1.339e-05 + - - -0.08684 + - 2.172e-05 + - 1.331e-05 + - 6.242e-06 + - - 0.01588 + - -1.823e-06 + - -1.118e-06 + - -5.243e-07 + - - -0.002314 + - 2.744e-06 + - 1.682e-06 + - 7.885e-07 + - - -0.002193 + - 3.831e-06 + - 2.347e-06 + - 1.101e-06 + equation: O1O[N]1(226) + H(5) <=> HNOO(137) + note: |- + Reaction index: Chemkin #927; RMG #6162 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), HNOO(137); H(5), HNOO(137); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.891 + - 1.5 + - -0.0001096 + - -5.141e-05 + - - 0.3497 + - -5.116e-05 + - -3.135e-05 + - -1.47e-05 + - - -0.034 + - 2.11e-05 + - 1.293e-05 + - 6.065e-06 + - - 0.01889 + - -1.934e-06 + - -1.186e-06 + - -5.563e-07 + - - -0.02027 + - 2.767e-06 + - 1.696e-06 + - 7.951e-07 + - - -0.0267 + - 3.898e-06 + - 2.389e-06 + - 1.12e-06 + equation: O1O[N]1(226) + H(5) <=> O1ON1(630) + note: |- + Reaction index: Chemkin #928; RMG #6161 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), O1ON1(630); H(5), O1ON1(630); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O(28) + [O]N[O](227) <=> NO2(21) + OH(27) + note: |- + Reaction index: Chemkin #929; RMG #1827 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); O(28), OH(27); + Estimated from 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 + rate-constant: + A: 330000000.0 + Ea: 0.0 + b: 1.5 +- equation: OH(27) + [O]N[O](227) <=> NO2(21) + H2O(29) + note: |- + Reaction index: Chemkin #930; RMG #1862 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); OH(27), H2O(29); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: O2(3) + [O]N[O](227) <=> NO2(21) + HO2(30) + note: |- + Reaction index: Chemkin #931; RMG #1899 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); O2(3), HO2(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_N-5R!H-u0_Sp-2R!H-1CNS + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 14460000000000.0 + Ea: 4.084 + b: 0.0 +- equation: HO2(30) + [O]N[O](227) <=> NO2(21) + H2O2(31) + note: |- + Reaction index: Chemkin #932; RMG #1915 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); HO2(30), H2O2(31); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: '[O]N[O](227) + NH2(8) <=> NO2(21) + NH3(1)' + note: |- + Reaction index: Chemkin #933; RMG #1936 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); NH2(8), NH3(1); + Estimated from 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 + rate-constant: + A: 1800000.0 + Ea: 0.0 + b: 1.94 +- equation: H(5) + [O]N[O](227) <=> NO2(21) + H2(4) + note: |- + Reaction index: Chemkin #934; RMG #1996 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); H(5), H2(4); + Estimated from 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 + rate-constant: + A: 480000000.0 + Ea: 0.0 + b: 1.5 +- equation: N(6) + [O]N[O](227) <=> NO2(21) + NH(7) + note: |- + Reaction index: Chemkin #935; RMG #2056 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); N(6), NH(7); + Estimated from node Root_N-4R->H + rate-constant: + A: 93177600.0 + Ea: 0.0 + b: 1.48 +- equation: NH(7) + [O]N[O](227) <=> NO2(21) + NH2(8) + note: |- + Reaction index: Chemkin #936; RMG #2091 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); NH(7), NH2(8); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.0 + b: 0.994 +- equation: '[O]N[O](227) + NNH(9) <=> NO2(21) + N2H2(10)' + note: |- + Reaction index: Chemkin #937; RMG #2240 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); NNH(9), N2H2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: '[O]N[O](227) + NNH(9) <=> NO2(21) + H2NN(11)' + note: |- + Reaction index: Chemkin #938; RMG #2285 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); NNH(9), H2NN(11); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.075 + b: 1.263 +- equation: '[O]N[O](227) + N2H3(12) <=> NO2(21) + N2H4(13)' + note: |- + Reaction index: Chemkin #939; RMG #2397 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); N2H3(12), N2H4(13); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: NO(14) + [O]N[O](227) <=> NO2(21) + HNO(15) + note: |- + Reaction index: Chemkin #940; RMG #2450 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); NO(14), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HNO(T)(118) + [O]N[O](227) <=> NO2(21) + H2NO(17) + note: |- + Reaction index: Chemkin #941; RMG #2496 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); HNO(T)(118), H2NO(17); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: HNO(T)(118) + [O]N[O](227) <=> NO2(21) + HNOH(18) + note: |- + Reaction index: Chemkin #942; RMG #2518 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); HNO(T)(118), HNOH(18); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: HON(16) + [O]N[O](227) <=> NO2(21) + HNOH(18) + note: |- + Reaction index: Chemkin #943; RMG #2520 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); HON(16), HNOH(18); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS + rate-constant: + A: 15938600000.0 + Ea: 0.0 + b: 0.994 +- equation: '[O]N[O](227) + H2NO(17) <=> NO2(21) + NH2OH(19)' + note: |- + Reaction index: Chemkin #944; RMG #2540 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); H2NO(17), NH2OH(19); + Estimated from 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 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: '[O]N[O](227) + HNOH(18) <=> NO2(21) + NH2OH(19)' + note: |- + Reaction index: Chemkin #945; RMG #2542 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO2(21); HNOH(18), NH2OH(19); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: NO2(21) + [O]N[O](227) <=> NO2(21) + HONO(22) + note: |- + Reaction index: Chemkin #946; RMG #2562 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONO(22); NO2(21), NO2(21); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 0.0 + b: 2.0 +- equation: NO2(21) + [O]N[O](227) <=> NO2(21) + HNO2(23) + note: |- + Reaction index: Chemkin #947; RMG #2564 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HNO2(23); NO2(21), NO2(21); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: NO3(24) + [O]N[O](227) <=> NO2(21) + HONO2(25) + note: |- + Reaction index: Chemkin #948; RMG #2567 + Template reaction: Disproportionation + Flux pairs: NO3(24), HONO2(25); [O]N[O](227), NO2(21); + Estimated from 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 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 7200000.0 + Ea: 0.0 + b: 2.0 +- data: + - - 7.868 + - 2.717 + - -0.1494 + - -0.05147 + - - 0.5251 + - 0.05969 + - 0.03244 + - 0.01193 + - - -0.1201 + - 0.00597 + - 0.00373 + - 0.001741 + - - -0.04478 + - 0.0009394 + - 0.0007073 + - 0.0003958 + - - -0.02302 + - 0.004903 + - 0.002273 + - 0.0005331 + - - -0.0158 + - 0.00524 + - 0.002195 + - 0.0003159 + equation: '[O]N[O](227) <=> HONO(22)' + note: |- + Reaction index: Chemkin #949; RMG #6298 + PDep reaction: PDepNetwork #634 + Flux pairs: [O]N[O](227), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.425 + - 1.333 + - -0.08547 + - -0.02719 + - - 0.6564 + - 0.04044 + - 0.01677 + - 0.001757 + - - -0.03715 + - 0.02634 + - 0.01489 + - 0.005973 + - - -0.02639 + - 0.006246 + - 0.003831 + - 0.001792 + - - -0.0201 + - 0.0005065 + - -0.0001211 + - -0.0003613 + - - -0.01082 + - 0.001966 + - 0.0006251 + - -0.0001092 + equation: '[O]N[O](227) <=> NO2(21) + H(5)' + note: |- + Reaction index: Chemkin #950; RMG #6295 + PDep reaction: PDepNetwork #634 + Flux pairs: [O]N[O](227), NO2(21); [O]N[O](227), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNOO(137) + [O]N[O](227) <=> NO2(21) + NO[O](250) + note: |- + Reaction index: Chemkin #951; RMG #2789 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), NO[O](250); HNOO(137), NO2(21); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- equation: '[O]N[O](227) + NO[O](250) <=> NO2(21) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #952; RMG #2940 + Template reaction: Disproportionation + Flux pairs: NO[O](250), NH2OOH(134); [O]N[O](227), NO2(21); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: '[O]N[O](227) + [NH]OO(448) <=> NO2(21) + NH2OOH(134)' + note: |- + Reaction index: Chemkin #953; RMG #2941 + Template reaction: Disproportionation + Flux pairs: [NH]OO(448), NH2OOH(134); [O]N[O](227), NO2(21); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- data: + - - -24.84 + - -2.096e-05 + - -1.285e-05 + - -6.027e-06 + - - 17.8 + - -2.76e-06 + - -1.691e-06 + - -7.934e-07 + - - 0.1959 + - 4.19e-07 + - 2.568e-07 + - 1.205e-07 + - - 0.03646 + - 1.602e-07 + - 9.816e-08 + - 4.605e-08 + - - 0.005694 + - 1.238e-08 + - 7.589e-09 + - 3.559e-09 + - - 0.0007926 + - -4.734e-09 + - -2.902e-09 + - -1.361e-09 + equation: NO2(21) + NH3(1) <=> [O]N[O](227) + NH2(8) + note: |- + Reaction index: Chemkin #954; RMG #2983 + PDep reaction: PDepNetwork #113 + Flux pairs: NO2(21), [O]N[O](227); NH3(1), NH2(8); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -19.33 + - -2.241e-06 + - -1.374e-06 + - -6.445e-07 + - - 15.25 + - 9.587e-07 + - 5.876e-07 + - 2.756e-07 + - - 0.06205 + - 1.996e-08 + - 1.224e-08 + - 5.742e-09 + - - 0.01054 + - 7.13e-09 + - 4.371e-09 + - 2.051e-09 + - - 0.001494 + - 3.448e-10 + - 2.117e-10 + - 9.964e-11 + - - 0.0002581 + - -5.246e-12 + - -3.077e-12 + - -1.309e-12 + equation: HNO(15) + HNO(15) <=> NH(7) + [O]N[O](227) + note: |- + Reaction index: Chemkin #955; RMG #3013 + PDep reaction: PDepNetwork #310 + Flux pairs: HNO(15), [O]N[O](227); HNO(15), NH(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - -24.19 + - -1.222e-06 + - -7.49e-07 + - -3.514e-07 + - - 16.3 + - -6.761e-07 + - -4.144e-07 + - -1.944e-07 + - - -0.1853 + - 5.387e-07 + - 3.302e-07 + - 1.549e-07 + - - 0.04732 + - 1.151e-07 + - 7.053e-08 + - 3.309e-08 + - - 0.02433 + - -1.344e-07 + - -8.239e-08 + - -3.865e-08 + - - -0.009973 + - 2.807e-09 + - 1.72e-09 + - 8.071e-10 + equation: HNO(15) + NH2NO(81) <=> [O]N[O](227) + H2NN(11) + note: |- + Reaction index: Chemkin #956; RMG #3807 + PDep reaction: PDepNetwork #392 + Flux pairs: NH2NO(81), [O]N[O](227); HNO(15), H2NN(11); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.29 + - -0.0004731 + - -0.0002898 + - -0.0001358 + - - -1.784 + - 0.0003669 + - 0.0002246 + - 0.0001052 + - - -0.3632 + - 6.914e-05 + - 4.238e-05 + - 1.989e-05 + - - -0.03056 + - -7.905e-05 + - -4.839e-05 + - -2.265e-05 + - - -0.01804 + - 1.324e-05 + - 8.094e-06 + - 3.778e-06 + - - -0.005346 + - 7.37e-06 + - 4.513e-06 + - 2.113e-06 + equation: H(5) + [O]N[O](227) <=> OH(27) + HNO(15) + note: |- + Reaction index: Chemkin #957; RMG #6324 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HNO(15); H(5), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 11.65 + - -0.0004493 + - -0.0002752 + - -0.0001289 + - - 0.001313 + - 0.0003632 + - 0.0002224 + - 0.0001041 + - - -0.04281 + - 6.131e-05 + - 3.759e-05 + - 1.764e-05 + - - 0.03621 + - -7.697e-05 + - -4.712e-05 + - -2.206e-05 + - - 0.0001486 + - 1.362e-05 + - 8.325e-06 + - 3.887e-06 + - - 0.003167 + - 6.856e-06 + - 4.199e-06 + - 1.967e-06 + equation: H(5) + [O]N[O](227) <=> O(28) + HNOH(18) + note: |- + Reaction index: Chemkin #958; RMG #6322 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HNOH(18); H(5), O(28); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.67 + - -0.001277 + - -0.0007814 + - -0.0003657 + - - -0.5337 + - 0.000478 + - 0.000292 + - 0.0001362 + - - 0.04107 + - 0.000498 + - 0.000305 + - 0.0001429 + - - -0.006796 + - -0.0001498 + - -9.15e-05 + - -4.267e-05 + - - -0.01868 + - -5.993e-05 + - -3.677e-05 + - -1.729e-05 + - - -0.0006751 + - 4.095e-05 + - 2.504e-05 + - 1.17e-05 + equation: H(5) + [O]N[O](227) <=> H(5) + HONO(22) + note: |- + Reaction index: Chemkin #959; RMG #6323 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HONO(22); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.34 + - -0.0004627 + - -0.0002834 + - -0.0001328 + - - -0.0571 + - 0.0003663 + - 0.0002243 + - 0.000105 + - - -0.08389 + - 6.603e-05 + - 4.048e-05 + - 1.899e-05 + - - 0.0262 + - -7.826e-05 + - -4.791e-05 + - -2.243e-05 + - - -0.004788 + - 1.34e-05 + - 8.192e-06 + - 3.825e-06 + - - -0.001393 + - 7.159e-06 + - 4.384e-06 + - 2.053e-06 + equation: H(5) + [O]N[O](227) <=> H(5) + HNO2(23) + note: |- + Reaction index: Chemkin #960; RMG #6321 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HNO2(23); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 13.5 + - -0.0004684 + - -0.0002869 + - -0.0001344 + - - 0.2618 + - 0.0003665 + - 0.0002244 + - 0.0001051 + - - -0.06311 + - 6.772e-05 + - 4.151e-05 + - 1.948e-05 + - - 0.02766 + - -7.868e-05 + - -4.817e-05 + - -2.255e-05 + - - -0.00404 + - 1.331e-05 + - 8.138e-06 + - 3.799e-06 + - - -0.0004782 + - 7.274e-06 + - 4.454e-06 + - 2.086e-06 + equation: H(5) + [O]N[O](227) <=> OH(27) + HNO(T)(118) + note: |- + Reaction index: Chemkin #961; RMG #6320 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HNO(T)(118); H(5), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: OH(27) + HONHO(221) <=> [O]N[O](227) + H2O(29) + note: |- + Reaction index: Chemkin #962; RMG #4697 + Template reaction: H_Abstraction + Flux pairs: OH(27), H2O(29); HONHO(221), [O]N[O](227); + Estimated using average of templates [O_sec;O_pri_rad] + [O/H/NonDeN;O_rad] for rate rule [O/H/NonDeN;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 2146448.0 + Ea: 7.685 + b: 1.919 +- equation: O(28) + HONHO(221) <=> OH(27) + [O]N[O](227) + note: |- + Reaction index: Chemkin #963; RMG #4699 + Template reaction: H_Abstraction + Flux pairs: O(28), OH(27); HONHO(221), [O]N[O](227); + From training reaction 713 used for O/H/NonDeN;O_atom_triplet + Exact match found for rate rule [O/H/NonDeN;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 170000000.0 + Ea: 24.76 + b: 1.5 +- equation: HO2(30) + HONHO(221) <=> [O]N[O](227) + H2O2(31) + note: |- + Reaction index: Chemkin #964; RMG #4705 + Template reaction: H_Abstraction + Flux pairs: HO2(30), H2O2(31); HONHO(221), [O]N[O](227); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 114.4 to 115.0 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 14000.0 + Ea: 27.475 + b: 2.69 +- equation: '[O]N[O](227) + NNH(9) <=> N2(2) + HONHO(221)' + note: |- + Reaction index: Chemkin #965; RMG #4710 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); NNH(9), N2(2); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 0.0 + b: 2.0 +- equation: HO2(30) + [O]N[O](227) <=> O2(3) + HONHO(221) + note: |- + Reaction index: Chemkin #966; RMG #4715 + Template reaction: H_Abstraction + Flux pairs: HO2(30), O2(3); [O]N[O](227), HONHO(221); + Estimated using template [Orad_O_H;O_sec_rad] for rate rule [Orad_O_H;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 98994950000.0 + Ea: -1.637 + b: 0.0 +- equation: H(5) + HONHO(221) <=> [O]N[O](227) + H2(4) + note: |- + Reaction index: Chemkin #967; RMG #4720 + Template reaction: H_Abstraction + Flux pairs: H(5), H2(4); HONHO(221), [O]N[O](227); + From training reaction 712 used for O/H/NonDeN;H_rad + Exact match found for rate rule [O/H/NonDeN;H_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 240000000.0 + Ea: 10.783 + b: 1.5 +- equation: NH(7) + [O]N[O](227) <=> N(6) + HONHO(221) + note: |- + Reaction index: Chemkin #968; RMG #4723 + Template reaction: H_Abstraction + Flux pairs: NH(7), N(6); [O]N[O](227), HONHO(221); + Estimated using template [NH_triplet_H;O_rad] for rate rule [NH_triplet_H;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -0.49 + b: 2.0 +- equation: '[O]N[O](227) + NH2(8) <=> NH(7) + HONHO(221)' + note: |- + Reaction index: Chemkin #969; RMG #4729 + Template reaction: H_Abstraction + Flux pairs: NH2(8), NH(7); [O]N[O](227), HONHO(221); + Estimated using template [N3s_rad_H;O_rad] for rate rule [NH2_rad_H;O_rad/NonDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[O]N[O](227) + NH3(1) <=> NH2(8) + HONHO(221)' + note: |- + Reaction index: Chemkin #970; RMG #4734 + Template reaction: H_Abstraction + Flux pairs: NH3(1), NH2(8); [O]N[O](227), HONHO(221); + Estimated using template [N3s_H;O_sec_rad] for rate rule [NH3;O_rad/NonDeN] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 174000.0 + Ea: 8.305 + b: 2.69 +- equation: '[O]N[O](227) + N2H2(10) <=> NNH(9) + HONHO(221)' + note: |- + Reaction index: Chemkin #971; RMG #4741 + Template reaction: H_Abstraction + Flux pairs: N2H2(10), NNH(9); [O]N[O](227), HONHO(221); + Estimated using template [N3d/H/NonDeN;O_rad] for rate rule [N3d/H/NonDeN;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 9600000.0 + Ea: -1.19 + b: 2.0 +- equation: '[O]N[O](227) + H2NN(11) <=> NNH(9) + HONHO(221)' + note: |- + Reaction index: Chemkin #972; RMG #4749 + Template reaction: H_Abstraction + Flux pairs: H2NN(11), NNH(9); [O]N[O](227), HONHO(221); + Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 4800000.0 + Ea: -0.79 + b: 2.0 +- equation: '[O]N[O](227) + N2H3(12) <=> HONHO(221) + N2H2(10)' + note: |- + Reaction index: Chemkin #973; RMG #4751 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); N2H3(12), N2H2(10); + Estimated from 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 + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 4800000.0 + Ea: 0.0 + b: 2.0 +- equation: '[O]N[O](227) + N2H3(12) <=> HONHO(221) + H2NN(11)' + note: |- + Reaction index: Chemkin #974; RMG #4759 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); N2H3(12), H2NN(11); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2400000.0 + Ea: 0.555 + b: 2.0 +- equation: '[O]N[O](227) + N2H4(13) <=> HONHO(221) + N2H3(12)' + note: |- + Reaction index: Chemkin #975; RMG #4773 + Template reaction: H_Abstraction + Flux pairs: N2H4(13), N2H3(12); [O]N[O](227), HONHO(221); + Estimated using template [N3s/H2/NonDeN;O_sec_rad] for rate rule [N3s/H2/NonDeN;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 8.0 + family: H_Abstraction + rate-constant: + A: 232000.0 + Ea: -1.6 + b: 2.69 +- equation: HON(16) + [O]N[O](227) <=> NO(14) + HONHO(221) + note: |- + Reaction index: Chemkin #976; RMG #4787 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); HON(16), NO(14); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: HNO(15) + [O]N[O](227) <=> NO(14) + HONHO(221) + note: |- + Reaction index: Chemkin #977; RMG #4790 + Template reaction: H_Abstraction + Flux pairs: HNO(15), NO(14); [O]N[O](227), HONHO(221); + Estimated using template [N3d/H/NonDe;O_rad] for rate rule [N3d/H/NonDeO;O_rad/NonDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 4800000.0 + Ea: -1.19 + b: 2.0 +- equation: '[O]N[O](227) + HNOH(18) <=> HNO(15) + HONHO(221)' + note: |- + Reaction index: Chemkin #978; RMG #4791 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); HNOH(18), HNO(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: '[O]N[O](227) + H2NO(17) <=> HNO(15) + HONHO(221)' + note: |- + Reaction index: Chemkin #979; RMG #4793 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); H2NO(17), HNO(15); + Estimated from 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 + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 9600000.0 + Ea: 0.111 + b: 2.0 +- equation: '[O]N[O](227) + HNOH(18) <=> HON(16) + HONHO(221)' + note: |- + Reaction index: Chemkin #980; RMG #4800 + Template reaction: H_Abstraction + Flux pairs: HNOH(18), HON(16); [O]N[O](227), HONHO(221); + Estimated using template [N3s_rad_H_pri;O_rad] for rate rule [N3s_rad_H_pri;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[O]N[O](227) + NH2OH(19) <=> H2NO(17) + HONHO(221)' + note: |- + Reaction index: Chemkin #981; RMG #4804 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), H2NO(17); [O]N[O](227), HONHO(221); + Estimated using template [O/H/NonDeN;O_sec_rad] for rate rule [O/H/NonDeN;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 28000.0 + Ea: 15.62 + b: 2.69 +- equation: '[O]N[O](227) + NH2OH(19) <=> HNOH(18) + HONHO(221)' + note: |- + Reaction index: Chemkin #982; RMG #4816 + Template reaction: H_Abstraction + Flux pairs: NH2OH(19), HNOH(18); [O]N[O](227), HONHO(221); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 116000.0 + Ea: 9.56 + b: 2.69 +- equation: '[O]N[O](227) + [O]N[O](227) <=> NO2(21) + HONHO(221)' + note: |- + Reaction index: Chemkin #983; RMG #4830 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); [O]N[O](227), NO2(21); + Estimated from 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 + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 9600000.0 + Ea: 0.0 + b: 2.0 +- equation: HONO(22) + [O]N[O](227) <=> NO2(21) + HONHO(221) + note: |- + Reaction index: Chemkin #984; RMG #4833 + Template reaction: H_Abstraction + Flux pairs: HONO(22), NO2(21); [O]N[O](227), HONHO(221); + Estimated using template [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -0.6 + b: 2.0 +- equation: HNO2(23) + [O]N[O](227) <=> NO2(21) + HONHO(221) + note: |- + Reaction index: Chemkin #985; RMG #4836 + Template reaction: H_Abstraction + Flux pairs: HNO2(23), NO2(21); [O]N[O](227), HONHO(221); + Estimated using template [N5dc_H;O_rad] for rate rule [N5dc_H;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -0.79 + b: 2.0 +- equation: '[O]N[O](227) + O[N]O(236) <=> HONO(22) + HONHO(221)' + note: |- + Reaction index: Chemkin #986; RMG #4837 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); O[N]O(236), HONO(22); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 508552000.0 + Ea: 0.0 + b: 1.573 +- equation: '[O]N[O](227) + HONHO(221) <=> HONO(22) + HONHO(221)' + note: |- + Reaction index: Chemkin #987; RMG #4839 + Template reaction: Disproportionation + Flux pairs: HONHO(221), HONHO(221); [O]N[O](227), HONO(22); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 0.0 + b: 2.0 +- equation: '[O]N[O](227) + HONHO(221) <=> HNO2(23) + HONHO(221)' + note: |- + Reaction index: Chemkin #988; RMG #4843 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); HONHO(221), HNO2(23); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: '[O]N[O](227) + HONO2(25) <=> NO3(24) + HONHO(221)' + note: |- + Reaction index: Chemkin #989; RMG #4850 + Template reaction: H_Abstraction + Flux pairs: HONO2(25), NO3(24); [O]N[O](227), HONHO(221); + Estimated using template [O/H/OneDeN;O_rad] for rate rule [O/H/OneDeN;O_rad/NonDeN] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 2400000.0 + Ea: -0.6 + b: 2.0 +- equation: HONHO(221) + NO[O](250) <=> [O]N[O](227) + NH2OOH(134) + note: |- + Reaction index: Chemkin #990; RMG #4856 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), NH2OOH(134); HONHO(221), [O]N[O](227); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 117.7 to 118.6 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 14000.0 + Ea: 28.34 + b: 2.69 +- equation: '[O]N[O](227) + N[N]O(233) <=> HONHO(221) + NH2NO(81)' + note: |- + Reaction index: Chemkin #991; RMG #4863 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); N[N]O(233), NH2NO(81); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C_4CNOS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 254276000.0 + Ea: 0.0 + b: 1.573 +- equation: '[O]N[O](227) + N2H3O(84) <=> HONHO(221) + NH2NO(81)' + note: |- + Reaction index: Chemkin #992; RMG #4865 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), HONHO(221); N2H3O(84), NH2NO(81); + Estimated from 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 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 4800000.0 + Ea: 0.0 + b: 2.0 +- data: + - - 9.483 + - 1.5 + - -0.0002904 + - -0.0001361 + - - -0.3529 + - 0.0003672 + - 0.0002248 + - 0.0001053 + - - -0.1393 + - 6.954e-05 + - 4.262e-05 + - 2.0e-05 + - - 0.02574 + - -7.915e-05 + - -4.846e-05 + - -2.268e-05 + - - -0.001841 + - 1.323e-05 + - 8.086e-06 + - 3.775e-06 + - - -0.002202 + - 7.397e-06 + - 4.53e-06 + - 2.121e-06 + equation: H(5) + [O]N[O](227) <=> HONHO(221) + note: |- + Reaction index: Chemkin #993; RMG #6318 + PDep reaction: PDepNetwork #637 + Flux pairs: H(5), HONHO(221); [O]N[O](227), HONHO(221); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: HNOO(137) + HONHO(221) <=> [O]N[O](227) + [NH]OO(448) + note: |- + Reaction index: Chemkin #994; RMG #5192 + Template reaction: H_Abstraction + Flux pairs: HNOO(137), [NH]OO(448); HONHO(221), [O]N[O](227); + From training reaction 717 used for O/H/NonDeN;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeN;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 69.8 to 70.8 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 14000.0 + Ea: 16.928 + b: 2.69 +- equation: '[O]N[O](227) + NO[O](250) <=> HNOO(137) + HONHO(221)' + note: |- + Reaction index: Chemkin #995; RMG #5193 + Template reaction: H_Abstraction + Flux pairs: NO[O](250), HNOO(137); [O]N[O](227), HONHO(221); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 116000.0 + Ea: 9.56 + b: 2.69 +- equation: HNOO(137) + [O]N[O](227) <=> NO2(21) + [NH]OO(448) + note: |- + Reaction index: Chemkin #996; RMG #5814 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), [NH]OO(448); HNOO(137), NO2(21); + Estimated from 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 + rate-constant: + A: 29000.0 + Ea: 0.0 + b: 2.69 +- equation: '[O]N[O](227) + NH2OOH(134) <=> HONHO(221) + [NH]OO(448)' + note: |- + Reaction index: Chemkin #997; RMG #5860 + Template reaction: H_Abstraction + Flux pairs: NH2OOH(134), [NH]OO(448); [O]N[O](227), HONHO(221); + Estimated using template [N3s/H2/NonDeO;O_sec_rad] for rate rule [N3s/H2/NonDeO;O_rad/NonDeN] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 116000.0 + Ea: 9.56 + b: 2.69 +- data: + - - 12.12 + - -0.002114 + - -0.001294 + - -0.0006055 + - - 0.1692 + - 0.001735 + - 0.001061 + - 0.0004961 + - - -0.09286 + - -1.055e-05 + - -6.017e-06 + - -2.445e-06 + - - 0.01757 + - -0.0001254 + - -7.679e-05 + - -3.596e-05 + - - -0.003254 + - 1.185e-05 + - 7.229e-06 + - 3.361e-06 + - - 0.004001 + - 2.189e-05 + - 1.339e-05 + - 6.263e-06 + equation: H(5) + [O]N[O](227) <=> OH(27) + HON(16) + note: |- + Reaction index: Chemkin #998; RMG #6325 + PDep reaction: PDepNetwork #637 + Flux pairs: [O]N[O](227), HON(16); H(5), OH(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.114 + - 1.498 + - -0.001311 + - -0.0006137 + - - -0.5112 + - 0.001738 + - 0.001063 + - 0.0004969 + - - -0.1785 + - -6.473e-06 + - -3.52e-06 + - -1.275e-06 + - - 0.01535 + - -0.0001258 + - -7.704e-05 + - -3.607e-05 + - - -0.007245 + - 1.168e-05 + - 7.12e-06 + - 3.31e-06 + - - -0.006592 + - 2.216e-05 + - 1.356e-05 + - 6.34e-06 + equation: H(5) + [O]N[O](227) <=> O[N]O(236) + note: |- + Reaction index: Chemkin #999; RMG #6319 + PDep reaction: PDepNetwork #637 + Flux pairs: H(5), O[N]O(236); [O]N[O](227), O[N]O(236); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O1ON1(630) + [O]N[O](227) <=> O1O[N]1(226) + HONHO(221) + note: |- + Reaction index: Chemkin #1000; RMG #6141 + Template reaction: H_Abstraction + Flux pairs: O1ON1(630), O1O[N]1(226); [O]N[O](227), HONHO(221); + Estimated using template [N3s_H;O_sec_rad] for rate rule [N3s_sec_H;O_rad/NonDeN] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 58000.0 + Ea: 8.305 + b: 2.69 +- data: + - - 7.247 + - 1.496 + - -0.00249 + - -0.001156 + - - 2.34 + - -0.00442 + - -0.002691 + - -0.001247 + - - -0.2499 + - 0.0004919 + - 0.0003027 + - 0.000143 + - - -0.07487 + - 0.001471 + - 0.000895 + - 0.0004142 + - - 0.01806 + - 0.0003579 + - 0.0002152 + - 9.745e-05 + - - 0.00319 + - -0.0002205 + - -0.000135 + - -6.317e-05 + equation: O(28) + HNO(15) <=> [O]N[O](227) + note: |- + Reaction index: Chemkin #1001; RMG #6153 + PDep reaction: PDepNetwork #86 + Flux pairs: O(28), [O]N[O](227); HNO(15), [O]N[O](227); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.692 + - 1.498 + - -0.001011 + - -0.0004724 + - - 0.8927 + - -0.001412 + - -0.0008629 + - -0.0004026 + - - -0.237 + - 0.0003739 + - 0.0002291 + - 0.0001074 + - - -0.02065 + - 0.0003669 + - 0.000224 + - 0.0001044 + - - 0.00564 + - 7.448e-06 + - 4.246e-06 + - 1.724e-06 + - - -0.01413 + - -1.849e-05 + - -1.129e-05 + - -5.266e-06 + equation: O(28) + HNO(T)(118) <=> [O]N[O](227) + note: |- + Reaction index: Chemkin #1002; RMG #6156 + PDep reaction: PDepNetwork #473 + Flux pairs: O(28), [O]N[O](227); HNO(T)(118), [O]N[O](227); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.917 + - 2.993 + - -0.003986 + - -0.001843 + - - 0.7113 + - -0.007542 + - -0.004579 + - -0.002112 + - - -0.3177 + - 0.0001422 + - 9.267e-05 + - 4.806e-05 + - - -0.08482 + - 0.002142 + - 0.001299 + - 0.0005976 + - - 0.01272 + - 0.0007315 + - 0.0004382 + - 0.000197 + - - 0.002973 + - -0.0001977 + - -0.0001221 + - -5.809e-05 + equation: HNOO(137) <=> [O]N[O](227) + note: |- + Reaction index: Chemkin #1003; RMG #6159 + PDep reaction: PDepNetwork #560 + Flux pairs: HNOO(137), [O]N[O](227); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 8.66 + - 1.5 + - -0.0001116 + - -5.234e-05 + - - 0.4128 + - -5.195e-05 + - -3.183e-05 + - -1.493e-05 + - - -0.07427 + - 2.11e-05 + - 1.293e-05 + - 6.063e-06 + - - 0.0003891 + - -1.794e-06 + - -1.1e-06 + - -5.16e-07 + - - -0.02304 + - 2.951e-06 + - 1.808e-06 + - 8.48e-07 + - - -0.0129 + - 4.001e-06 + - 2.451e-06 + - 1.149e-06 + equation: O1O[N]1(226) + H(5) <=> [O]N[O](227) + note: |- + Reaction index: Chemkin #1004; RMG #6166 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), [O]N[O](227); H(5), [O]N[O](227); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: O1O[N]1(226) + [O]N[O](227) <=> NO2(21) + O1ON1(630) + note: |- + Reaction index: Chemkin #1005; RMG #6176 + Template reaction: Disproportionation + Flux pairs: [O]N[O](227), O1ON1(630); O1O[N]1(226), NO2(21); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + rate-constant: + A: 369150000.0 + Ea: 0.0 + b: 1.263 +- data: + - - 9.258 + - 1.604 + - 0.04751 + - 0.01067 + - - -0.03776 + - 0.1093 + - 0.04871 + - 0.009921 + - - -0.1274 + - 0.03651 + - 0.01522 + - 0.002266 + - - -0.04606 + - 0.008915 + - 0.003607 + - 0.0004816 + - - -0.03545 + - 0.0005481 + - 0.0006703 + - 0.0005188 + - - -0.03223 + - -0.001147 + - 0.0001028 + - 0.0005283 + equation: O1ON1(630) <=> [O]N[O](227) + note: |- + Reaction index: Chemkin #1006; RMG #6198 + PDep reaction: PDepNetwork #633 + Flux pairs: O1ON1(630), [O]N[O](227); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.741 + - 2.716 + - -0.1496 + - -0.05149 + - - 0.5417 + - 0.06036 + - 0.03272 + - 0.01196 + - - -0.08755 + - 0.005662 + - 0.003553 + - 0.001672 + - - -0.02116 + - 0.001035 + - 0.0007643 + - 0.0004216 + - - -0.02181 + - 0.004903 + - 0.002262 + - 0.000521 + - - -0.0293 + - 0.005256 + - 0.002202 + - 0.0003182 + equation: O1ON1(630) <=> HONO(22) + note: |- + Reaction index: Chemkin #1007; RMG #6227 + PDep reaction: PDepNetwork #633 + Flux pairs: O1ON1(630), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.69 + - 2.985 + - -0.008876 + - -0.004107 + - - 0.5425 + - -0.006191 + - -0.003752 + - -0.001724 + - - -0.3473 + - 0.0002805 + - 0.0001783 + - 8.9e-05 + - - -0.05944 + - 0.002078 + - 0.001259 + - 0.0005786 + - - 0.02074 + - 0.0008572 + - 0.0005133 + - 0.0002307 + - - -0.004995 + - -1.174e-06 + - -3.526e-06 + - -3.991e-06 + equation: HNOO(137) <=> HONO(22) + note: |- + Reaction index: Chemkin #1008; RMG #6221 + PDep reaction: PDepNetwork #560 + Flux pairs: HNOO(137), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.903 + - 1.497 + - -0.00169 + - -0.0007902 + - - 0.7561 + - -0.001492 + - -0.0009114 + - -0.000425 + - - -0.2638 + - 0.0003601 + - 0.0002208 + - 0.0001036 + - - 0.001819 + - 0.0003825 + - 0.0002335 + - 0.0001088 + - - 0.00858 + - 3.478e-05 + - 2.091e-05 + - 9.474e-06 + - - -0.02862 + - 1.111e-05 + - 6.803e-06 + - 3.188e-06 + equation: O(28) + HNO(T)(118) <=> HONO(22) + note: |- + Reaction index: Chemkin #1009; RMG #6218 + PDep reaction: PDepNetwork #473 + Flux pairs: O(28), HONO(22); HNO(T)(118), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 6.72 + - 1.493 + - -0.004211 + - -0.001959 + - - 2.188 + - -0.004495 + - -0.002734 + - -0.001265 + - - -0.2801 + - 0.0004172 + - 0.0002581 + - 0.0001231 + - - -0.05195 + - 0.00149 + - 0.0009062 + - 0.0004191 + - - 0.0225 + - 0.0004472 + - 0.0002692 + - 0.0001222 + - - -0.007782 + - -0.0001518 + - -9.32e-05 + - -4.387e-05 + equation: O(28) + HNO(15) <=> HONO(22) + note: |- + Reaction index: Chemkin #1010; RMG #6208 + PDep reaction: PDepNetwork #86 + Flux pairs: O(28), HONO(22); HNO(15), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 7.356 + - 1.5 + - -0.0002255 + - -0.0001057 + - - 0.2797 + - -4.3e-05 + - -2.634e-05 + - -1.235e-05 + - - -0.09968 + - 2.462e-05 + - 1.509e-05 + - 7.075e-06 + - - 0.02543 + - -3.081e-06 + - -1.888e-06 + - -8.857e-07 + - - -0.02333 + - 7.039e-06 + - 4.314e-06 + - 2.023e-06 + - - -0.03239 + - 1.076e-05 + - 6.596e-06 + - 3.093e-06 + equation: O1O[N]1(226) + H(5) <=> HONO(22) + note: |- + Reaction index: Chemkin #1011; RMG #6224 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), HONO(22); H(5), HONO(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.79 + - -0.004845 + - -0.002955 + - -0.001374 + - - 1.305 + - -0.005199 + - -0.003168 + - -0.00147 + - - 0.01943 + - 0.000647 + - 0.0003974 + - 0.0001871 + - - 0.00595 + - 0.001753 + - 0.001067 + - 0.0004947 + - - 0.001059 + - 0.000405 + - 0.0002441 + - 0.0001111 + - - -0.005901 + - -0.0002611 + - -0.0001598 + - -7.479e-05 + equation: O(28) + HNO(15) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #1012; RMG #6209 + PDep reaction: PDepNetwork #86 + Flux pairs: HNO(15), NO2(21); O(28), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 9.297 + - 1.333 + - -0.08541 + - -0.02712 + - - 0.6718 + - 0.04 + - 0.01645 + - 0.001571 + - - -0.004508 + - 0.02653 + - 0.01503 + - 0.006062 + - - -0.002784 + - 0.00623 + - 0.003808 + - 0.001771 + - - -0.01904 + - 0.0004745 + - -0.0001352 + - -0.0003627 + - - -0.02422 + - 0.002031 + - 0.0006591 + - -9.803e-05 + equation: O1ON1(630) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #1013; RMG #6230 + PDep reaction: PDepNetwork #633 + Flux pairs: O1ON1(630), NO2(21); O1ON1(630), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 10.26 + - 1.491 + - -0.005384 + - -0.002491 + - - -0.2322 + - -0.009785 + - -0.005947 + - -0.002747 + - - -0.04527 + - 0.0007043 + - 0.0004331 + - 0.0002043 + - - -0.01255 + - 0.002955 + - 0.001795 + - 0.0008281 + - - -0.003749 + - 0.0008028 + - 0.0004825 + - 0.0002184 + - - -0.001713 + - -0.0003383 + - -0.0002082 + - -9.835e-05 + equation: HNOO(137) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #1014; RMG #6222 + PDep reaction: PDepNetwork #560 + Flux pairs: HNOO(137), NO2(21); HNOO(137), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.36 + - -0.002002 + - -0.001225 + - -0.0005725 + - - -0.1791 + - -0.001802 + - -0.001101 + - -0.0005144 + - - 0.02701 + - 0.0003998 + - 0.0002449 + - 0.0001148 + - - 0.06159 + - 0.0004859 + - 0.0002969 + - 0.0001385 + - - -0.01253 + - 4.304e-05 + - 2.605e-05 + - 1.195e-05 + - - -0.02466 + - -2.825e-05 + - -1.728e-05 + - -8.073e-06 + equation: O(28) + HNO(T)(118) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #1015; RMG #6219 + PDep reaction: PDepNetwork #473 + Flux pairs: HNO(T)(118), NO2(21); O(28), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- data: + - - 12.51 + - -0.0002621 + - -0.0001606 + - -7.533e-05 + - - -0.6632 + - -0.0001447 + - -8.864e-05 + - -4.157e-05 + - - 0.184 + - 2.136e-05 + - 1.309e-05 + - 6.137e-06 + - - 0.07529 + - 2.174e-05 + - 1.332e-05 + - 6.248e-06 + - - -0.0444 + - 1.072e-05 + - 6.569e-06 + - 3.081e-06 + - - -0.02478 + - 3.172e-06 + - 1.943e-06 + - 9.107e-07 + equation: O1O[N]1(226) + H(5) <=> NO2(21) + H(5) + note: |- + Reaction index: Chemkin #1016; RMG #6225 + PDep reaction: PDepNetwork #623 + Flux pairs: O1O[N]1(226), NO2(21); H(5), H(5); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 1600.0 + type: Chebyshev +- equation: '[O]N[O](227) + H2NO(17) <=> HNO(T)(118) + HONHO(221)' + note: |- + Reaction index: Chemkin #1017; RMG #6260 + Template reaction: H_Abstraction + Flux pairs: [O]N[O](227), HONHO(221); H2NO(17), HNO(T)(118); + Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_sec_rad] + [Xrad_H;O_rad] for rate rule [N5sc_radH;O_rad/NonDeN] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 99147890.0 + Ea: 4.543 + b: 1.604 +species: +- composition: + Ar: 1 + name: Ar + note: Ar + thermo: + data: + - - 2.5 + - -3.01680531e-12 + - 3.74582141e-15 + - -1.50856878e-18 + - 1.86626471e-22 + - -745.0 + - 4.36630363 + - - 4.28461071 + - -0.00145494649 + - 4.44804306e-07 + - -6.04359642e-11 + - 3.07921551e-15 + - -2496.12545 + - -7.08185419 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4879.8 + - 5000.0 + transport: + diameter: 3.33 + geometry: atom + model: gas + note: NOx2018 + well-depth: 136.5 +- composition: + Ne: 1 + name: Ne + note: Ne + thermo: + data: + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 3.35532 + model: NASA7 + note: 'Thermo library: primaryThermoLibrary' + temperature-ranges: + - 200.0 + - 6000.0 + transport: + diameter: 3.758 + geometry: atom + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 148.6 +- composition: + H: 3 + N: 1 + name: NH3(1) + note: NH3(1) + thermo: + data: + - - 4.02402 + - -0.00171864 + - 1.05396e-05 + - -8.56127e-09 + - 2.31612e-12 + - -6679.15 + - 0.316593 + - - 2.1289 + - 0.00625227 + - -2.03265e-06 + - 2.51927e-10 + - -6.70266e-16 + - -6318.69 + - 9.36423 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 951.01 + - 3000.0 + transport: + diameter: 2.92 + dipole: 1.47 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 10.0 + well-depth: 481.0 +- composition: + N: 2 + name: N2(2) + note: N2(2) + thermo: + data: + - - 3.57917 + - -0.00092269 + - 2.52013e-06 + - -1.59938e-09 + - 3.37289e-13 + - -1044.86 + - 2.81354 + - - 2.85431 + - 0.00144431 + - -3.78377e-07 + - -2.18841e-11 + - 1.53369e-14 + - -867.277 + - 6.45765 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1224.73 + - 3000.0 + transport: + diameter: 3.621 + geometry: linear + model: gas + note: PrimaryTransportLibrary + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 97.53 +- composition: + O: 2 + name: O2(3) + note: O2(3) + thermo: + data: + - - 3.53763631 + - -0.00122826882 + - 5.36756515e-06 + - -4.93125523e-09 + - 1.45954081e-12 + - -1037.99023 + - 4.67180007 + - - 3.16427597 + - 0.00169453107 + - -8.00332239e-07 + - 1.59029251e-10 + - -1.14890364e-14 + - -1048.44704 + - 6.08300917 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1087.71 + - 5000.0 + transport: + diameter: 3.467 + geometry: linear + model: gas + note: PrimaryTransportLibrary + well-depth: 106.7 +- composition: + H: 2 + name: H2(4) + note: H2(4) + thermo: + data: + - - 3.42253716 + - 0.00028665159 + - -4.14674932e-07 + - 4.27551304e-10 + - -9.38127072e-14 + - -1029.78489 + - -3.86364656 + - - 2.74221074 + - 0.000579509424 + - 1.97216825e-07 + - -6.4112276e-11 + - 4.96023705e-15 + - -552.051467 + - 0.413960148 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1962.84 + - 5000.0 + transport: + diameter: 2.833 + geometry: linear + model: gas + note: PrimaryTransportLibrary + well-depth: 59.7 +- composition: + H: 1 + name: H(5) + note: H(5) + thermo: + data: + - - 2.5 + - -3.01680531e-12 + - 3.74582141e-15 + - -1.50856878e-18 + - 1.86626471e-22 + - 25472.7081 + - -0.459566249 + - - 4.28461071 + - -0.00145494649 + - 4.44804306e-07 + - -6.04359642e-11 + - 3.07921551e-15 + - 23721.5827 + - -11.9077241 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4879.8 + - 5000.0 + transport: + diameter: 2.05 + geometry: atom + model: gas + note: NOx2018 + well-depth: 145.0 +- composition: + N: 1 + name: N(6) + note: N(6) + thermo: + data: + - - 2.5 + - 4.40191e-13 + - -7.53247e-16 + - 5.07597e-19 + - -1.16114e-22 + - 56076.6 + - 4.17947 + - - 2.5 + - 1.12586e-09 + - -7.88843e-13 + - 2.44938e-16 + - -2.84351e-20 + - 56076.6 + - 4.17947 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 2023.39 + - 3000.0 + transport: + diameter: 3.298 + geometry: atom + model: gas + note: NOx2018 + well-depth: 71.4 +- composition: + H: 1 + N: 1 + name: NH(7) + note: NH(7) + thermo: + data: + - - 3.60703 + - -0.000582915 + - 7.15283e-07 + - 1.58499e-10 + - -1.95045e-13 + - 42096.9 + - 1.34837 + - - 3.35047 + - -8.48743e-05 + - 7.32289e-07 + - -3.43917e-10 + - 4.88775e-14 + - 42175.6 + - 2.72055 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1018.46 + - 3000.0 + transport: + diameter: 2.65 + geometry: linear + model: gas + note: NOx2018 + rotational-relaxation: 4.0 + well-depth: 80.0 +- composition: + H: 2 + N: 1 + name: NH2(8) + note: NH2(8) + thermo: + data: + - - 4.17563 + - -0.00169104 + - 5.10754e-06 + - -3.25458e-09 + - 7.05524e-13 + - 21166.0 + - -0.0947707 + - - 2.96198 + - 0.00249753 + - -3.13356e-07 + - -1.36462e-10 + - 3.29417e-14 + - 21447.3 + - 5.93948 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1159.03 + - 3000.0 + transport: + diameter: 2.65 + geometry: nonlinear + model: gas + note: NOx2018 + polarizability: 2.26 + rotational-relaxation: 4.0 + well-depth: 80.0 +- composition: + H: 1 + N: 2 + name: NNH(9) + note: NNH(9) + thermo: + data: + - - 3.95201 + - -0.00112385 + - 8.04654e-06 + - -7.44027e-09 + - 2.23831e-12 + - 28790.3 + - 4.48518 + - - 2.59685 + - 0.00505955 + - -2.53369e-06 + - 6.05725e-10 + - -5.62358e-14 + - 29027.9 + - 10.8447 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 876.56 + - 3000.0 + transport: + diameter: 3.459 + dipole: 1.858 + geometry: linear + model: gas + note: OneDMinN2 + polarizability: 2.016 + rotational-relaxation: 1.0 + well-depth: 292.088 +- composition: + H: 2 + N: 2 + name: N2H2(10) + note: N2H2(10) + thermo: + data: + - - 3.90363 + - -0.00277548 + - 1.71597e-05 + - -1.59688e-08 + - 4.88596e-12 + - 22889.8 + - 4.17493 + - - 1.18583 + - 0.009886 + - -4.96016e-06 + - 1.20622e-09 + - -1.14888e-13 + - 23356.5 + - 16.8724 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 858.61 + - 3000.0 + transport: + diameter: 3.531 + geometry: nonlinear + model: gas + note: OneDMinN2 + polarizability: 2.297 + rotational-relaxation: 1.0 + well-depth: 323.008 +- composition: + H: 2 + N: 2 + name: H2NN(11) + note: H2NN(11) + thermo: + data: + - - 3.81477 + - -0.00187204 + - 1.62016e-05 + - -1.58152e-08 + - 5.01782e-12 + - 34969.2 + - 4.44255 + - - 1.36937 + - 0.00990746 + - -5.07663e-06 + - 1.26764e-09 + - -1.25188e-13 + - 35375.3 + - 15.7857 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 830.38 + - 3000.0 + transport: + diameter: 3.467 + dipole: 3.507 + geometry: nonlinear + model: gas + note: OneDMinN2 + polarizability: 2.349 + rotational-relaxation: 1.0 + well-depth: 387.557 +- composition: + H: 3 + N: 2 + name: N2H3(12) + note: N2H3(12) + thermo: + data: + - - 2.47038 + - 0.0102435 + - -2.24638e-06 + - -2.64392e-09 + - 1.4641e-12 + - 25804.4 + - 11.5301 + - - 2.54231 + - 0.0110855 + - -5.70177e-06 + - 1.5255e-09 + - -1.67308e-13 + - 25747.1 + - 10.9369 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 873.92 + - 3000.0 + transport: + diameter: 3.595 + dipole: 2.254 + geometry: nonlinear + model: gas + note: OneDMinN2 + polarizability: 2.772 + rotational-relaxation: 1.0 + well-depth: 327.797 +- composition: + H: 4 + N: 2 + name: N2H4(13) + note: N2H4(13) + thermo: + data: + - - 2.35889 + - 0.0117876 + - 7.52133e-07 + - -7.2024e-09 + - 3.25471e-12 + - 10514.7 + - 11.6062 + - - 2.1854 + - 0.0146696 + - -7.83336e-06 + - 2.16554e-09 + - -2.43776e-13 + - 10466.5 + - 11.9671 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 867.23 + - 3000.0 + transport: + diameter: 3.617 + geometry: nonlinear + model: gas + note: OneDMinN2 + polarizability: 2.799 + rotational-relaxation: 1.0 + well-depth: 344.722 +- composition: + N: 1 + O: 1 + name: NO(14) + note: NO(14) + thermo: + data: + - - 3.54726 + - -0.000976042 + - 3.57791e-06 + - -2.83595e-09 + - 7.41777e-13 + - 9921.79 + - 4.62453 + - - 2.75583 + - 0.00215604 + - -1.07029e-06 + - 2.29919e-10 + - -1.6545e-14 + - 10081.8 + - 8.45118 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1010.73 + - 3000.0 + transport: + diameter: 3.339 + dipole: 0.2 + geometry: linear + model: gas + note: NOx2018 + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 139.32 +- composition: + H: 1 + N: 1 + O: 1 + name: HNO(15) + note: HNO(15) + thermo: + data: + - - 4.04892 + - -0.00203371 + - 9.1381e-06 + - -7.68952e-09 + - 2.1349e-12 + - 11682.8 + - 3.72802 + - - 2.28668 + - 0.00540271 + - -2.62961e-06 + - 5.86811e-10 + - -4.79003e-14 + - 12016.9 + - 12.1356 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 947.96 + - 3000.0 + transport: + diameter: 3.43 + dipole: 1.62 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 170.0 +- composition: + H: 1 + N: 1 + O: 1 + name: HON(16) + note: HON(16) + thermo: + data: + - - 3.6207 + - 0.00100672 + - 5.86753e-06 + - -7.6463e-09 + - 2.90289e-12 + - 24694.4 + - 6.62537 + - - 3.06612 + - 0.00477119 + - -2.86003e-06 + - 8.70913e-10 + - -1.05107e-13 + - 24747.9 + - 8.96817 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 840.24 + - 3000.0 + transport: + diameter: 5.652 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from Joback method) + well-depth: 419.116 +- composition: + H: 2 + N: 1 + O: 1 + name: H2NO(17) + note: H2NO(17) + thermo: + data: + - - 4.07928 + - 0.00227378 + - 4.54857e-06 + - -4.93461e-09 + - 1.48515e-12 + - 6359.36 + - 3.76557 + - - 2.98935 + - 0.00703992 + - -3.26708e-06 + - 7.61529e-10 + - -7.16286e-14 + - 6558.76 + - 8.92673 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 914.76 + - 3000.0 + transport: + diameter: 3.492 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 116.7 +- composition: + H: 2 + N: 1 + O: 1 + name: HNOH(18) + note: HNOH(18) + thermo: + data: + - - 3.07284 + - 0.00442232 + - 5.37198e-06 + - -8.99621e-09 + - 3.6302e-12 + - 10212.7 + - 9.07206 + - - 2.59974 + - 0.00835128 + - -4.64222e-06 + - 1.33526e-09 + - -1.55318e-13 + - 10233.1 + - 10.9204 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 839.26 + - 3000.0 + transport: + diameter: 3.492 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 116.7 +- composition: + H: 3 + N: 1 + O: 1 + name: NH2OH(19) + note: NH2OH(19) + thermo: + data: + - - 2.45498 + - 0.00912211 + - 5.52546e-06 + - -1.28325e-08 + - 5.37895e-12 + - -6388.42 + - 11.3877 + - - 2.33175 + - 0.0137315 + - -8.90135e-06 + - 2.83138e-09 + - -3.49572e-13 + - -6531.35 + - 11.0537 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 901.67 + - 3000.0 + transport: + diameter: 3.492 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 116.7 +- composition: + N: 2 + O: 1 + name: N2O(20) + note: N2O(20) + thermo: + data: + - - 2.88531 + - 0.00650141 + - -2.19165e-06 + - -1.53978e-09 + - 9.4506e-13 + - 8807.19 + - 8.1661 + - - 3.16789 + - 0.00667343 + - -4.49998e-06 + - 1.43287e-09 + - -1.73879e-13 + - 8688.67 + - 6.48507 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 976.08 + - 3000.0 + transport: + diameter: 3.828 + dipole: 0.2 + geometry: linear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 232.4 +- composition: + N: 1 + O: 2 + name: NO2(21) + note: NO2(21) + thermo: + data: + - - 3.44844 + - 0.00226387 + - 6.15116e-06 + - -9.07133e-09 + - 3.4916e-12 + - 2931.62 + - 8.34207 + - - 2.86852 + - 0.00676166 + - -4.67235e-06 + - 1.50729e-09 + - -1.85984e-13 + - 2961.22 + - 10.6551 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 882.31 + - 3000.0 + transport: + diameter: 3.852 + dipole: 0.4 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 333.59 +- composition: + H: 1 + N: 1 + O: 2 + name: HONO(22) + note: HONO(22) + thermo: + data: + - - 1.95928 + - 0.0165219 + - -1.86802e-05 + - 1.12647e-08 + - -2.76569e-12 + - -10688.7 + - 14.5546 + - - 4.053 + - 0.00768787 + - -4.70275e-06 + - 1.43554e-09 + - -1.7367e-13 + - -11085.7 + - 4.56542 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 948.02 + - 3000.0 + transport: + diameter: 3.95 + dipole: 1.639 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 350.0 +- composition: + H: 1 + N: 1 + O: 2 + name: HNO2(23) + note: HNO2(23) + thermo: + data: + - - 3.36352 + - 0.00117404 + - 1.61593e-05 + - -2.00675e-08 + - 7.42513e-12 + - -6392.77 + - 8.58965 + - - 1.53117 + - 0.0122918 + - -7.97211e-06 + - 2.485e-09 + - -3.00495e-13 + - -6169.21 + - 16.6082 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 839.37 + - 3000.0 + transport: + diameter: 3.95 + dipole: 1.639 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 350.0 +- composition: + N: 1 + O: 3 + name: NO3(24) + note: NO3(24) + thermo: + data: + - - 2.4283 + - 0.0165038 + - -1.45483e-05 + - 5.41129e-09 + - -5.80254e-13 + - 7578.48 + - 12.7513 + - - 5.14525 + - 0.00833799 + - -6.02541e-06 + - 2.00922e-09 + - -2.51978e-13 + - 6888.35 + - -1.06038 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1046.36 + - 3000.0 + transport: + diameter: 4.2 + dipole: 0.2 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 400.0 +- composition: + H: 1 + N: 1 + O: 3 + name: HONO2(25) + note: HONO2(25) + thermo: + data: + - - 0.575295 + - 0.0267557 + - -2.74413e-05 + - 1.39498e-08 + - -2.82692e-12 + - -17281.7 + - 21.916 + - - 4.84502 + - 0.0117508 + - -7.66705e-06 + - 2.36787e-09 + - -2.83044e-13 + - -18253.7 + - 0.764279 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1138.23 + - 3000.0 + transport: + diameter: 4.2 + dipole: 0.2 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 400.0 +- composition: + He: 1 + name: He(26) + note: He(26) + thermo: + data: + - - 2.5 + - -3.01680531e-12 + - 3.74582141e-15 + - -1.50856878e-18 + - 1.86626471e-22 + - -745.0 + - 0.914221528 + - - 4.28461071 + - -0.00145494649 + - 4.44804306e-07 + - -6.04359642e-11 + - 3.07921551e-15 + - -2496.12545 + - -10.5339363 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4879.8 + - 5000.0 + transport: + diameter: 2.576 + geometry: atom + model: gas + note: NOx2018 + well-depth: 10.2 +- composition: + H: 1 + O: 1 + name: OH(27) + note: OH(27) + thermo: + data: + - - 3.48579435 + - 0.00133398496 + - -4.70049268e-06 + - 5.64387033e-09 + - -2.06321009e-12 + - 3411.95709 + - 1.99788208 + - - 2.88225869 + - 0.00103867746 + - -2.35645912e-07 + - 1.40215423e-11 + - 6.34697142e-16 + - 3669.55747 + - 5.59049786 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1005.24 + - 5000.0 + transport: + diameter: 2.75 + geometry: linear + model: gas + note: NOx2018 + well-depth: 80.0 +- composition: + O: 1 + name: O(28) + note: O(28) + thermo: + data: + - - 2.5 + - -3.01680531e-12 + - 3.74582141e-15 + - -1.50856878e-18 + - 1.86626471e-22 + - 29226.7216 + - 5.1110677 + - - 4.28461071 + - -0.00145494649 + - 4.44804306e-07 + - -6.04359642e-11 + - 3.07921551e-15 + - 27475.5961 + - -6.33709012 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4879.8 + - 5000.0 + transport: + diameter: 2.75 + geometry: atom + model: gas + note: NOx2018 + well-depth: 80.0 +- composition: + H: 2 + O: 1 + name: H2O(29) + note: H2O(29) + thermo: + data: + - - 3.99882057 + - -0.000554836321 + - 2.76775546e-06 + - -1.55666129e-09 + - 3.023337e-13 + - -30274.5569 + - -0.0308963551 + - - 3.19560815 + - 0.00195239236 + - -1.67113724e-07 + - -2.97949219e-11 + - 4.45148158e-15 + - -30068.7041 + - 4.04332009 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1281.42 + - 5000.0 + transport: + diameter: 2.641 + geometry: nonlinear + model: gas + note: PrimaryTransportLibrary + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 809.102 +- composition: + H: 1 + O: 2 + name: HO2(30) + note: HO2(30) + thermo: + data: + - - 4.02957148 + - -0.00263999447 + - 1.52235621e-05 + - -1.71678812e-08 + - 6.26772304e-12 + - 322.676787 + - 4.84423889 + - - 4.15129844 + - 0.00191151964 + - -4.1130909e-07 + - 6.35040525e-11 + - -4.86454821e-15 + - 83.4346007 + - 3.0935982 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 923.9 + - 5000.0 + transport: + diameter: 3.458 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 107.4 +- composition: + H: 2 + O: 2 + name: H2O2(31) + note: H2O2(31) + thermo: + data: + - - 3.72866433 + - 0.00413384648 + - 5.67470353e-06 + - -1.01861897e-08 + - 4.2859484e-12 + - -17696.3957 + - 5.35913619 + - - 4.95153547 + - 0.00354226732 + - -1.01038904e-06 + - 1.61937599e-10 + - -1.10205884e-14 + - -18122.8012 + - -1.5292173 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 923.28 + - 5000.0 + transport: + diameter: 4.196 + geometry: nonlinear + model: gas + note: PrimaryTransportLibrary + well-depth: 289.3 +- composition: + O: 3 + name: O3(32) + note: O3(32) + thermo: + data: + - - 2.46261 + - 0.00958278 + - -7.08736e-06 + - 1.36337e-09 + - 2.96965e-13 + - 16061.5 + - 12.1419 + - - 5.42937 + - 0.00182038 + - -7.70561e-07 + - 1.49929e-10 + - -1.07556e-14 + - 15235.3 + - -3.26639 + model: NASA7 + note: 'Thermo library: primaryThermoLibrary' + temperature-ranges: + - 200.0 + - 1000.0 + - 5000.0 + transport: + diameter: 4.1 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 180.0 +- composition: + H: 1 + N: 1 + name: NH(S)(80) + note: NH(S)(80) + thermo: + data: + - - 3.60037 + - -0.000534387 + - 6.06544e-07 + - 2.40431e-10 + - -2.16168e-13 + - 60210.6 + - 0.274904 + - - 3.37342 + - -0.000144347 + - 7.73144e-07 + - -3.55512e-10 + - 5.00787e-14 + - 60282.7 + - 1.50133 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1016.57 + - 3000.0 + transport: + diameter: 2.65 + geometry: linear + model: gas + note: PrimaryTransportLibrary + rotational-relaxation: 4.0 + well-depth: 80.0 +- composition: + H: 2 + N: 2 + O: 1 + name: NH2NO(81) + note: NH2NO(81) + thermo: + data: + - - 3.45286 + - 0.0131475 + - -9.05272e-06 + - 3.31346e-09 + - -5.10648e-13 + - 7614.76 + - 8.05399 + - - 4.60865 + - 0.00967739 + - -5.14586e-06 + - 1.35852e-09 + - -1.43812e-13 + - 7306.78 + - 2.14637 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1332.32 + - 3000.0 + transport: + diameter: 5.118 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 237.1 +- composition: + N: 2 + O: 4 + name: ONONO2(83) + note: ONONO2(83) + thermo: + data: + - - 5.19485 + - 0.0183156 + - -1.07462e-05 + - -2.2203e-10 + - 1.56645e-12 + - 2592.18 + - 6.65451 + - - 7.28082 + - 0.0134838 + - -9.24703e-06 + - 2.95239e-09 + - -3.61617e-13 + - 2014.4 + - -4.24875 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 958.43 + - 3000.0 + transport: + diameter: 5.949 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 399.3 +- composition: + H: 3 + N: 2 + O: 1 + name: N2H3O(84) + note: N2H3O(84) + thermo: + data: + - - 2.61874 + - 0.0151368 + - -3.93849e-06 + - -4.15926e-09 + - 2.28086e-12 + - 16472.1 + - 14.1009 + - - 2.931 + - 0.0165316 + - -1.03091e-05 + - 3.1609e-09 + - -3.75867e-13 + - 16287.3 + - 11.9586 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 962.4 + - 3000.0 + transport: + diameter: 5.118 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 237.1 +- composition: + N: 2 + O: 4 + name: N2O4(85) + note: N2O4(85) + thermo: + data: + - - 2.9869 + - 0.0298811 + - -3.15564e-05 + - 1.65055e-08 + - -3.46588e-12 + - -658.459 + - 11.8976 + - - 7.25107 + - 0.0141542 + - -9.80502e-06 + - 3.13503e-09 + - -3.8386e-13 + - -1583.4 + - -9.02068 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1084.54 + - 3000.0 + transport: + diameter: 5.949 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 399.3 +- composition: + N: 2 + O: 3 + name: N2O3(88) + note: N2O3(88) + thermo: + data: + - - 5.00769 + - 0.0152729 + - -1.237e-05 + - 3.97118e-09 + - -2.18399e-13 + - 8297.22 + - 3.71118 + - - 7.15172 + - 0.00891867 + - -6.11032e-06 + - 1.93899e-09 + - -2.35681e-13 + - 7755.25 + - -7.19314 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1009.43 + - 3000.0 + transport: + diameter: 5.784 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 341.1 +- composition: + H: 2 + N: 2 + O: 2 + name: H2NNO2(99) + note: H2NNO2(99) + thermo: + data: + - - 1.67634 + - 0.0247611 + - -2.09598e-05 + - 8.57821e-09 + - -1.28769e-12 + - -696.412 + - 16.7862 + - - 5.14237 + - 0.0137643 + - -8.35169e-06 + - 2.5102e-09 + - -2.96596e-13 + - -1547.94 + - -0.688597 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1058.83 + - 3000.0 + transport: + diameter: 4.687 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 531.4 +- composition: + H: 2 + N: 2 + O: 2 + name: H2NONO(100) + note: H2NONO(100) + thermo: + data: + - - 3.69674 + - 0.0260916 + - -3.41614e-05 + - 2.4219e-08 + - -6.95122e-12 + - 10037.2 + - 6.9044 + - - 6.8686 + - 0.0107868 + - -6.46826e-06 + - 1.94821e-09 + - -2.34931e-13 + - 9511.29 + - -7.80306 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 829.0 + - 3000.0 + transport: + diameter: 4.687 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 531.4 +- composition: + H: 1 + N: 1 + O: 1 + name: HNO(T)(118) + note: HNO(T)(118) + thermo: + data: + - - 3.9029 + - -0.000720791 + - 7.98867e-06 + - -8.20547e-09 + - 2.72225e-12 + - 21384.6 + - 5.26094 + - - 2.76701 + - 0.00497317 + - -2.71477e-06 + - 7.36833e-10 + - -7.93508e-14 + - 21565.9 + - 10.4846 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 797.95 + - 3000.0 + transport: + diameter: 5.652 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=544.31 K, Pc=43.8 bar (from Joback method) + well-depth: 419.116 +- composition: + H: 3 + N: 1 + O: 2 + name: NH2OOH(134) + note: NH2OOH(134) + thermo: + data: + - - 2.61743 + - 0.0236206 + - -2.47082e-05 + - 1.36895e-08 + - -3.07366e-12 + - 9.04537 + - 12.8721 + - - 5.82677 + - 0.0111774 + - -6.61631e-06 + - 1.99849e-09 + - -2.40625e-13 + - -653.149 + - -2.71116 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1031.66 + - 3000.0 + transport: + diameter: 5.848 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from Joback method) + well-depth: 436.674 +- composition: + H: 2 + N: 1 + O: 3 + name: HONHOO(136) + note: HONHOO(136) + thermo: + data: + - - 3.61112 + - 0.02141 + - -1.84195e-05 + - 7.49572e-09 + - -1.11347e-12 + - 11736.3 + - 10.9168 + - - 6.59936 + - 0.0119468 + - -7.59809e-06 + - 2.30869e-09 + - -2.72541e-13 + - 11001.1 + - -4.15401 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1059.15 + - 3000.0 + transport: + diameter: 6.317 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=622.09 K, Pc=35.86 bar (from Joback method) + well-depth: 479.011 +- composition: + H: 1 + N: 1 + O: 2 + name: HNOO(137) + note: HNOO(137) + thermo: + data: + - - 3.96153 + - 0.0022846 + - 3.2891e-05 + - -7.09302e-08 + - 4.39506e-11 + - 41138.0 + - 8.37658 + - - 4.36262 + - 0.00820607 + - -5.9509e-06 + - 2.02036e-09 + - -2.56656e-13 + - 40952.0 + - 5.42939 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 10.0 + - 566.68 + - 3000.0 + transport: + diameter: 5.848 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from Joback method) + well-depth: 436.674 +- composition: + H: 2 + N: 1 + O: 2 + name: HONHO(221) + note: HONHO(221) + thermo: + data: + - - 3.15375 + - 0.0124759 + - -6.22351e-06 + - -8.25338e-11 + - 7.51663e-13 + - -425.23 + - 11.4633 + - - 3.93071 + - 0.0109678 + - -6.5057e-06 + - 1.90246e-09 + - -2.2008e-13 + - -655.996 + - 7.32673 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 971.54 + - 3000.0 + transport: + diameter: 5.118 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 237.1 +- composition: + N: 1 + O: 2 + name: O1O[N]1(226) + note: O1O[N]1(226) + thermo: + data: + - - 2.2074 + - 0.0124306 + - -1.4031e-05 + - 7.58575e-09 + - -1.60229e-12 + - 41307.8 + - 13.6722 + - - 4.5525 + - 0.00405638 + - -2.81708e-06 + - 9.11697e-10 + - -1.12752e-13 + - 40782.4 + - 2.09241 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1120.15 + - 3000.0 + transport: + diameter: 5.426 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=510.16 K, Pc=46.4 bar (from Joback method) + well-depth: 392.823 +- composition: + H: 1 + N: 1 + O: 2 + name: '[O]N[O](227)' + note: '[O]N[O](227)' + thermo: + data: + - - 1.90454 + - 0.0151069 + - -1.39704e-05 + - 6.59807e-09 + - -1.25459e-12 + - 31530.2 + - 16.2771 + - - 4.24618 + - 0.00732633 + - -4.27568e-06 + - 1.22928e-09 + - -1.39655e-13 + - 30966.5 + - 4.54567 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1203.84 + - 3000.0 + transport: + diameter: 6.122 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=599.68 K, Pc=37.96 bar (from Joback method) + well-depth: 461.753 +- composition: + H: 3 + N: 2 + O: 1 + name: N[N]O(233) + note: N[N]O(233) + thermo: + data: + - - 1.81948 + - 0.0227117 + - -1.62501e-05 + - 3.7015e-09 + - 3.93916e-13 + - 15285.7 + - 17.1085 + - - 4.82741 + - 0.0146562 + - -9.96086e-06 + - 3.2601e-09 + - -4.06393e-13 + - 14479.5 + - 1.58854 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1014.83 + - 3000.0 + transport: + diameter: 6.195 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=599.74 K, Pc=36.64 bar (from Joback method) + well-depth: 461.8 +- composition: + H: 2 + N: 1 + O: 2 + name: O[N]O(236) + note: O[N]O(236) + thermo: + data: + - - 1.95838 + - 0.0222963 + - -2.49871e-05 + - 1.36854e-08 + - -2.91388e-12 + - -1458.84 + - 16.2336 + - - 6.28102 + - 0.00687946 + - -4.36772e-06 + - 1.42876e-09 + - -1.81778e-13 + - -2428.44 + - -5.11647 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1121.51 + - 3000.0 + transport: + diameter: 6.122 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=599.68 K, Pc=37.96 bar (from Joback method) + well-depth: 461.753 +- composition: + H: 2 + N: 1 + O: 2 + name: NO[O](250) + note: NO[O](250) + thermo: + data: + - - 5.06329 + - 0.00178829 + - 1.30223e-05 + - -1.60113e-08 + - 5.91685e-12 + - 17464.0 + - 3.91391 + - - 3.41401 + - 0.011041 + - -6.29449e-06 + - 1.79609e-09 + - -2.0499e-13 + - 17697.0 + - 11.3057 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 781.35 + - 3000.0 + transport: + diameter: 5.848 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from Joback method) + well-depth: 436.674 +- composition: + H: 3 + N: 2 + O: 2 + name: NNO[O](257) + note: NNO[O](257) + thermo: + data: + - - 3.17919 + - 0.021183 + - -1.41801e-05 + - 4.69103e-09 + - -5.69292e-13 + - 26641.8 + - 13.584 + - - 4.95718 + - 0.0160167 + - -8.82585e-06 + - 2.42348e-09 + - -2.65735e-13 + - 26168.4 + - 4.47117 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 1127.37 + - 3000.0 + transport: + diameter: 6.388 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=621.72 K, Pc=34.64 bar (from Joback method) + well-depth: 478.723 +- composition: + N: 2 + O: 2 + name: N2O2(392) + note: O=NN=O(392) + thermo: + data: + - - 3.66063 + - 0.0236523 + - -4.07459e-05 + - 3.20989e-08 + - -9.57389e-12 + - 18746.6 + - 6.81545 + - - 8.16 + - 0.00196827 + - -1.55749e-06 + - 6.21844e-10 + - -9.27433e-14 + - 17999.7 + - -14.053 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 829.99 + - 3000.0 + transport: + diameter: 4.687 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 531.4 +- composition: + H: 2 + N: 2 + O: 2 + name: H2N2O2(395) + note: ONN=O(395) + thermo: + data: + - - 4.61618 + - 0.0204155 + - -2.21054e-05 + - 1.38771e-08 + - -3.71661e-12 + - 4136.34 + - 4.0168 + - - 6.40216 + - 0.0119858 + - -7.18519e-06 + - 2.14008e-09 + - -2.54263e-13 + - 3833.63 + - -4.30397 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 847.47 + - 3000.0 + transport: + diameter: 4.687 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 531.4 +- composition: + H: 2 + N: 1 + O: 2 + name: '[NH]OO(448)' + note: '[NH]OO(448)' + thermo: + data: + - - 3.9686 + - 0.00752346 + - 3.26852e-06 + - -7.94702e-09 + - 3.19104e-12 + - 17806.5 + - 8.69494 + - - 3.41474 + - 0.0118862 + - -7.15742e-06 + - 2.10233e-09 + - -2.43815e-13 + - 17828.8 + - 10.8799 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 901.99 + - 3000.0 + transport: + diameter: 5.848 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.11 K, Pc=41.2 bar (from Joback method) + well-depth: 436.674 +- composition: + H: 1 + N: 1 + O: 2 + name: O1ON1(630) + note: O1ON1(630) + thermo: + data: + - - 2.18005 + - 0.0101072 + - -9.99821e-07 + - -6.1088e-09 + - 3.12213e-12 + - 31502.7 + - 14.2407 + - - 2.89754 + - 0.0102555 + - -6.72826e-06 + - 2.13558e-09 + - -2.63143e-13 + - 31236.4 + - 10.0985 + model: NASA7 + note: 'Thermo library: NH3' + temperature-ranges: + - 298.0 + - 906.6 + - 3000.0 + transport: + diameter: 5.426 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=510.16 K, Pc=46.4 bar (from Joback method) + well-depth: 392.823 +units: + activation-energy: kcal/mol + length: cm + quantity: mol + time: s diff --git a/tests/test_simulate_adapters/data/cantera_idt_test/iteration_1/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_1/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..44e70daf --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_1/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,6051 @@ +generator: cti2yaml +cantera-version: 2.6.0a4 +date: Sun, 16 Jan 2022 11:03:37 -0500 +input-files: [seiser.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [N, C, H, O] + species: [n2, ch3, h, ch4, h2, oh, h2o, o, c2h6, c2h5, hco, co, co2, o2, + h2o2, ho2, c2h4, ch3oh, ch2oh, ch3o, ch2o, c2h2, c2h3, c2h, hcco, ch2, + ch, ch2co, ch2(s), pc2h4oh, ch3co, ch3cho, c3h5-s, c3h4-p, c3h5-a, c3h6, + c3h4-a, ch3chco, c3h5-t, c4h6, nc3h7, ic3h7, c3h8, c5h9, c4h7, c4h8-1, + sc4h9, pc4h9, ch3coch3, ch3coch2, c2h5co, c2h5cho, c5h10-1, ch2cho, + c5h11-1, c5h11-2, c2h5o, c2h5o2, ch3o2, ch3o2h, c3h2, o2c2h4oh, c2h4o2h, + c2h3co, c2h3cho, c3h5o, c3h6o1-2, c3h6ooh1-2, c3h6ooh2-1, nc3h7o, ic3h7o, + nc3h7o2, ic3h7o2, c4h7o, c4h8ooh1-3o2, c4h8ooh1-3, nc4ket13, c4h8ooh1-2, + c4h8o1-3, pc4h9o2, c3h3, hocho, 'c2h3o1,2', nc3h7cho, nc3h7co, c3h6cho-2, + ch2ch2coch3, c2h5coch2, c2h5coc2h4p, nc3h7coch2, nc4h9cho, nc4h9co, + hoch2o, c6h13-1, c6h12-1, c6h11, nc7h16, c7h15-1, c7h15-2, c7h15-3, + c7h15-4, c7h15o2-1, c7h15o2h-1, c7h15o2-2, c7h15o2h-2, c7h15o2-3, c7h15o2h-3, + c7h14-1, c7h14-2, c7h14-3, c7h13, c7h15o2-4, c7h15o-1, c7h15o-2, c7h15o-3, + c7h14ooh1-2, c7h14ooh1-3, c7h14ooh1-4, c7h14ooh2-3, c7h14ooh2-4, c7h14ooh2-5, + c7h14ooh3-1, c7h14ooh3-2, c7h14ooh3-4, c7h14ooh3-5, c7h14ooh3-6, c7h14ooh4-2, + c7h14ooh4-3, c7h14o1-3, c7h14o1-4, c7h14o2-4, c7h14o2-5, c7h14o3-5, + c7h14ooh1-3o2, c7h14ooh2-3o2, c7h14ooh2-4o2, c7h14ooh2-5o2, c7h14ooh3-1o2, + c7h14ooh3-2o2, c7h14ooh3-4o2, c7h14ooh3-5o2, c7h14ooh3-6o2, c7h14ooh4-2o2, + c7h14ooh4-3o2, nc7ket13, nc7ket23, nc7ket24, nc7ket25, nc7ket31, nc7ket32, + nc7ket34, nc7ket35, nc7ket36, nc7ket42, nc7ket43, nc4h9coch2, c4h7ooh1-4, + c5h9ooh1-4, c4h7o1-4, c5h9o1-4] + kinetics: gas + reactions: all + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: n2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, + -1020.9, 3.950372] + - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, + -922.7977, 5.980528] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: '121286' +- name: ch3 + composition: {H: 3, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.430443, 0.0111241, -1.68022e-05, 1.621829e-08, -5.864953e-12, 1.642378e+04, + 6.789794] + - [2.844052, 6.137974e-03, -2.230345e-06, 3.785161e-10, -2.452159e-14, + 1.643781e+04, 5.452697] + transport: + model: gas + geometry: linear + diameter: 3.8 + well-depth: 144.0 + note: '121286' +- name: h + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 + note: '120186' +- name: ch4 + composition: {H: 4, C: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.7787415, 0.01747668, -2.783409e-05, 3.049708e-08, -1.223931e-11, + -9825.229, 13.72219] + - [1.683479, 0.01023724, -3.875129e-06, 6.785585e-10, -4.503423e-14, + -1.008079e+04, 9.623395] + transport: + model: gas + geometry: nonlinear + diameter: 3.746 + well-depth: 141.4 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: '121286' +- name: h2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, + -1012.521, -3.294094] + - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, + -835.034, -1.35511] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: '121286' +- name: oh + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1357.0, 5000.0] + data: + - [3.43586219, 2.02235804e-04, -1.13546412e-07, 2.42445149e-10, -7.43651031e-14, + 3743.21252, 2.45014127] + - [2.62599754, 1.31992406e-03, -3.5972467e-07, 4.256308e-11, -1.82048016e-15, + 4120.85374, 7.10667307] + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 + note: 8/12/99therm +- name: h2o + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, + -3.020811e+04, 2.590233] + - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, + -2.989921e+04, 6.862817] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 + note: '20387' +- name: o + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, + 2.914764e+04, 2.963995] + - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, + 2.92308e+04, 4.920308] + transport: + model: gas + geometry: atom + diameter: 2.75 + well-depth: 80.0 + note: '120186' +- name: c2h6 + composition: {H: 6, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1384.0, 5000.0] + data: + - [-0.0252854344, 0.0240764754, -1.11893472e-05, 2.08340901e-09, -5.29868616e-14, + -1.12345534e+04, 21.164875] + - [6.10683385, 0.0129236361, -4.42527196e-06, 6.87391726e-10, -3.98901732e-14, + -1.37500014e+04, -13.008125] + transport: + model: gas + geometry: nonlinear + diameter: 4.35 + well-depth: 247.5 + rotational-relaxation: 1.5 + note: 1/14/95therm +- name: c2h5 + composition: {H: 5, C: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.690702, 8.719133e-03, 4.419839e-06, 9.338703e-10, -3.927773e-12, + 1.28704e+04, 12.1382] + - [7.19048, 6.484077e-03, -6.428065e-07, -2.347879e-10, 3.880877e-14, + 1.067455e+04, -14.78089] + transport: + model: gas + geometry: nonlinear + diameter: 4.35 + well-depth: 247.5 + rotational-relaxation: 1.5 + note: '12387' +- name: hco + composition: {H: 1, C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.89833, 6.199147e-03, -9.623084e-06, 1.089825e-08, -4.574885e-12, + 4159.922, 8.983614] + - [3.557271, 3.345573e-03, -1.335006e-06, 2.470573e-10, -1.713851e-14, + 3916.324, 5.552299] + transport: + model: gas + geometry: nonlinear + diameter: 3.59 + well-depth: 498.0 + note: '121286' +- name: co + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.262452, 1.511941e-03, -3.881755e-06, 5.581944e-09, -2.474951e-12, + -1.431054e+04, 4.848897] + - [3.025078, 1.442689e-03, -5.630828e-07, 1.018581e-10, -6.910952e-15, + -1.426835e+04, 6.108218] + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: '121286' +- name: co2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.275725, 9.922072e-03, -1.040911e-05, 6.866687e-09, 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1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: c7h14ooh3-4o2 + composition: {H: 15, C: 7, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [3.09603698, 0.0993182239, -6.69045928e-05, 2.2419127e-08, -2.97843662e-12, + -3.52824732e+04, 24.3873873] + - [32.7436761, 0.0330060143, -1.14146253e-05, 1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: c7h14ooh3-5o2 + composition: {H: 15, C: 7, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [3.09603698, 0.0993182239, -6.69045928e-05, 2.2419127e-08, -2.97843662e-12, + -3.52824732e+04, 24.3873873] + - [32.7436761, 0.0330060143, -1.14146253e-05, 1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: c7h14ooh3-6o2 + composition: {H: 15, C: 7, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [3.09603698, 0.0993182239, -6.69045928e-05, 2.2419127e-08, -2.97843662e-12, + -3.52824732e+04, 24.3873873] + - [32.7436761, 0.0330060143, -1.14146253e-05, 1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: c7h14ooh4-2o2 + composition: {H: 15, C: 7, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [3.09603698, 0.0993182239, -6.69045928e-05, 2.2419127e-08, -2.97843662e-12, + -3.52824732e+04, 24.3873873] + - [32.7436761, 0.0330060143, -1.14146253e-05, 1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: c7h14ooh4-3o2 + composition: {H: 15, C: 7, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [3.09603698, 0.0993182239, -6.69045928e-05, 2.2419127e-08, -2.97843662e-12, + -3.52824732e+04, 24.3873873] + - [32.7436761, 0.0330060143, -1.14146253e-05, 1.78556283e-09, -1.04147126e-13, + -4.58332974e+04, -135.817581] + transport: + model: gas + geometry: nonlinear + diameter: 7.229 + well-depth: 600.6 + dipole: 1.8 + rotational-relaxation: 1.0 + note: 7/23/98tm +- name: nc7ket13 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1390.0, 5000.0] + data: + - [3.02737415, 0.0905777002, -6.33607268e-05, 2.32162136e-08, -3.53384105e-12, + -4.9148712e+04, 22.5860013] + - [28.5888117, 0.0315562212, -1.08440166e-05, 1.68894899e-09, -9.82098038e-14, + -5.81497451e+04, -115.032511] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket23 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1394.0, 5000.0] + data: + - [0.197237667, 0.101003617, -7.54631627e-05, 2.92849376e-08, -4.66295964e-12, + -5.04393242e+04, 34.9969216] + - [29.406889, 0.0311132474, -1.0747575e-05, 1.67981822e-09, -9.79195344e-14, + -6.04319021e+04, -121.313991] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket24 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1389.0, 5000.0] + data: + - [2.69842062, 0.0901458551, -6.19413386e-05, 2.22789039e-08, -3.34178948e-12, + -5.27915898e+04, 23.985249] + - [28.206885, 0.03208335, -1.1069987e-05, 1.7287617e-09, -1.00709919e-13, + -6.18824724e+04, -113.686529] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket25 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1389.0, 5000.0] + data: + - [2.69842062, 0.0901458551, -6.19413386e-05, 2.22789039e-08, -3.34178948e-12, + -5.27915898e+04, 23.985249] + - [28.206885, 0.03208335, -1.1069987e-05, 1.7287617e-09, -1.00709919e-13, + -6.18824724e+04, -113.686529] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket31 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1385.0, 5000.0] + data: + - [3.68813236, 0.0866822494, -5.84182707e-05, 2.08545324e-08, -3.15008235e-12, + -5.10084351e+04, 20.7041129] + - [27.9110835, 0.0322465428, -1.11080316e-05, 1.73289508e-09, -1.00880504e-13, + -5.9762236e+04, -110.365114] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket32 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [0.348224628, 0.102657937, -8.00268737e-05, 3.29012562e-08, -5.57165153e-12, + -5.07205435e+04, 33.9067009] + - [29.3483957, 0.0311049077, -1.07311701e-05, 1.67579269e-09, -9.76240849e-14, + -6.04805074e+04, -120.609073] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket34 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [0.348224628, 0.102657937, -8.00268737e-05, 3.29012562e-08, -5.57165153e-12, + -5.07205435e+04, 33.9067009] + - [29.3483957, 0.0311049077, -1.07311701e-05, 1.67579269e-09, -9.76240849e-14, + -6.04805074e+04, -120.609073] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket35 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1389.0, 5000.0] + data: + - [2.69842062, 0.0901458551, -6.19413386e-05, 2.22789039e-08, -3.34178948e-12, + -5.27915898e+04, 23.985249] + - [28.206885, 0.03208335, -1.1069987e-05, 1.7287617e-09, -1.00709919e-13, + -6.18824724e+04, -113.686529] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket36 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1389.0, 5000.0] + data: + - [2.69842062, 0.0901458551, -6.19413386e-05, 2.22789039e-08, -3.34178948e-12, + -5.27915898e+04, 23.985249] + - [28.206885, 0.03208335, -1.1069987e-05, 1.7287617e-09, -1.00709919e-13, + -6.18824724e+04, -113.686529] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket42 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1388.0, 5000.0] + data: + - [2.79961812, 0.0918777171, -6.64218079e-05, 2.57008201e-08, -4.18119784e-12, + -5.30617949e+04, 23.15347] + - [28.2722993, 0.0318336613, -1.09420284e-05, 1.70451864e-09, -9.91282349e-14, + -6.19707814e+04, -113.656794] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc7ket43 + composition: {H: 14, C: 7, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1392.0, 5000.0] + data: + - [0.348224628, 0.102657937, -8.00268737e-05, 3.29012562e-08, -5.57165153e-12, + -5.07205435e+04, 33.9067009] + - [29.3483957, 0.0311049077, -1.07311701e-05, 1.67579269e-09, -9.76240849e-14, + -6.04805074e+04, -120.609073] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 7/23/98therm +- name: nc4h9coch2 + composition: {H: 11, C: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1387.0, 5000.0] + data: + - [0.657240675, 0.0691820222, -4.79956182e-05, 1.78114857e-08, -2.80456388e-12, + -1.51806661e+04, 26.5180216] + - [19.8575871, 0.025240637, -8.72522623e-06, 1.36422047e-09, -7.95374883e-14, + -2.20531958e+04, -77.1140999] + transport: + model: gas + geometry: nonlinear + diameter: 5.625 + well-depth: 534.323 + note: 2/22/96therm +- name: c4h7ooh1-4 + composition: {H: 8, C: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1393.0, 5000.0] + data: + - [1.7980467, 0.0523302551, -3.64638246e-05, 1.31971888e-08, -1.97165993e-12, + -1.32846748e+04, 22.5862038] + - [16.6978343, 0.0180578399, -6.22476839e-06, 9.71479434e-10, -5.65686551e-14, + -1.8534472e+04, -57.6609547] + transport: + model: gas + geometry: nonlinear + diameter: 5.664 + well-depth: 523.2 + dipole: 1.7 + rotational-relaxation: 1.0 + note: 4/1/96therm +- name: c5h9ooh1-4 + composition: {H: 10, C: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1397.0, 5000.0] + data: + - [0.76778233, 0.0693519317, -5.21650213e-05, 2.06237355e-08, -3.35844189e-12, + -1.78318101e+04, 28.0373555] + - [20.217995, 0.0221511744, -7.60711244e-06, 1.18420679e-09, -6.88331594e-14, + -2.44297406e+04, -75.8287543] + transport: + model: gas + geometry: nonlinear + diameter: 5.68 + well-depth: 543.585 + note: 3/27/97therm +- name: c4h7o1-4 + composition: {H: 7, C: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1393.0, 5000.0] + data: + - [-0.292647947, 0.0483149119, -3.4813322e-05, 1.31921468e-08, -2.06485553e-12, + 6299.78883, 30.3629978] + - [13.1417783, 0.0164166051, -5.56949199e-06, 8.60114769e-10, -4.97230006e-14, + 1679.67537, -41.6160087] + transport: + model: gas + geometry: nonlinear + diameter: 5.778 + well-depth: 476.0 + dipole: 2.6 + rotational-relaxation: 1.0 + note: 4/1/96therm +- name: c5h9o1-4 + composition: {H: 9, C: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1398.0, 5000.0] + data: + - [-0.853018802, 0.0641880432, -4.91931508e-05, 2.00188214e-08, -3.35963237e-12, + 1195.09504, 33.8333616] + - [16.6809382, 0.0207591828, -7.09289768e-06, 1.10031617e-09, -6.37992567e-14, + -4675.68455, -59.5056483] + transport: + model: gas + geometry: nonlinear + diameter: 5.348 + well-depth: 489.084 + note: 3/28/97therm + +reactions: +- equation: ch3 + h (+ M) => ch4 (+ M) # Reaction 1 + type: falloff + low-P-rate-constant: {A: 3.31e+30, b: -4.0, Ea: 2108.03} + high-P-rate-constant: {A: 2.14e+15, b: -0.4, Ea: 0.0} + Troe: {A: 0.0, T3: 1.0e-15, T1: 1.0e-15, T2: 40.0} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: ch4 (+ M) => ch3 + h (+ M) # Reaction 2 + type: falloff + low-P-rate-constant: {A: 1.63e+36, b: -5.0, Ea: 1.1000813e+05} + high-P-rate-constant: {A: 1.054e+21, b: -1.4, Ea: 1.079001e+05} + Troe: {A: 0.0, T3: 1.0e-15, T1: 1.0e-15, T2: 40.0} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: ch4 + h => ch3 + h2 # Reaction 3 + rate-constant: {A: 1.727e+04, b: 3.0, Ea: 8223.95} +- equation: ch3 + h2 => ch4 + h # Reaction 4 + rate-constant: {A: 661.0, b: 3.0, Ea: 7744.02} +- equation: ch4 + oh => ch3 + h2o # Reaction 5 + rate-constant: {A: 1.93e+05, b: 2.4, Ea: 2106.12} +- equation: ch3 + h2o => ch4 + oh # Reaction 6 + rate-constant: {A: 482.0, b: 2.9, Ea: 1.485994e+04} +- equation: ch4 + o => ch3 + oh # Reaction 7 + rate-constant: {A: 2.13e+06, b: 2.21, Ea: 6479.92} +- equation: ch3 + oh => ch4 + o # Reaction 8 + rate-constant: {A: 3.557e+04, b: 2.21, Ea: 3919.93} +- equation: c2h6 + ch3 => c2h5 + ch4 # Reaction 9 + rate-constant: {A: 1.51e-07, b: 6.0, Ea: 6047.08} +- equation: c2h5 + ch4 => c2h6 + ch3 # Reaction 10 + rate-constant: {A: 9.649e-10, b: 6.56, Ea: 1.021989e+04} +- equation: hco + oh => co + h2o # Reaction 11 + rate-constant: {A: 1.02e+14, b: 0.0, Ea: 0.0} +- equation: co + h2o => hco + oh # Reaction 12 + rate-constant: {A: 2.896e+15, b: 0.0, Ea: 1.0520005e+05} +- equation: co + oh => co2 + h # Reaction 13 + rate-constant: {A: 1.4e+05, b: 1.95, Ea: -1347.04} +- equation: co2 + h => co + oh # Reaction 14 + rate-constant: {A: 1.568e+07, b: 1.95, Ea: 2.098996e+04} +- equation: h + o2 => o + oh # Reaction 15 + rate-constant: {A: 1.97e+14, b: 0.0, Ea: 1.653991e+04} +- equation: o + oh => h + o2 # Reaction 16 + rate-constant: {A: 1.555e+13, b: 0.0, Ea: 424.95} +- equation: o + h2 => h + oh # Reaction 17 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6292.07} +- equation: h + oh => o + h2 # Reaction 18 + rate-constant: {A: 2.231e+04, b: 2.67, Ea: 4196.94} +- equation: o + h2o => 2 oh # Reaction 19 + rate-constant: {A: 2.97e+06, b: 2.02, Ea: 1.34001e+04} +- equation: 2 oh => o + h2o # Reaction 20 + rate-constant: {A: 3.013e+05, b: 2.02, Ea: -3849.9} +- equation: oh + h2 => h + h2o # Reaction 21 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3429.97} +- equation: h + h2o => oh + h2 # Reaction 22 + rate-constant: {A: 9.352e+08, b: 1.51, Ea: 1.858007e+04} +- equation: hco + M => h + co + M # Reaction 23 + type: three-body + rate-constant: {A: 1.86e+17, b: -1.0, Ea: 1.7e+04} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h + co + M => hco + M # Reaction 24 + type: three-body + rate-constant: {A: 6.467e+13, b: 0.0, Ea: -441.92} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h2o2 + oh => h2o + ho2 # Reaction 25 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} + duplicate: true +- equation: h2o + ho2 => h2o2 + oh # Reaction 26 + rate-constant: {A: 1.685e+11, b: 0.33, Ea: 3.146009e+04} + duplicate: true +- equation: c2h4 + o => ch3 + hco # Reaction 27 + rate-constant: {A: 1.02e+07, b: 1.88, Ea: 179.02} +- equation: ch3 + hco => c2h4 + o # Reaction 28 + rate-constant: {A: 2.851e+08, b: 1.05, Ea: 3.177008e+04} +- equation: h + c2h4 (+ M) => c2h5 (+ M) # Reaction 29 + type: falloff + low-P-rate-constant: {A: 1.112e+34, b: -5.0, Ea: 4447.9} + high-P-rate-constant: {A: 1.081e+12, b: 0.45, Ea: 1821.94} + Troe: {A: 1.0, T3: 1.0e-15, T1: 95.0, T2: 200.0} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: c2h5 (+ M) => h + c2h4 (+ M) # Reaction 30 + type: falloff + low-P-rate-constant: {A: 3.69e+36, b: -5.79, Ea: 4.219598e+04} + high-P-rate-constant: {A: 3.587e+14, b: -0.34, Ea: 3.957003e+04} + Troe: {A: 1.0, T3: 1.0e-15, T1: 95.0, T2: 200.0} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: ch3oh (+ M) => ch3 + oh (+ M) # Reaction 31 + type: falloff + low-P-rate-constant: {A: 2.95e+44, b: -7.35, Ea: 9.546009e+04} + high-P-rate-constant: {A: 1.9e+16, b: 0.0, Ea: 9.172992e+04} + Troe: {A: 0.414, T3: 279.0, T1: 5459.0, T2: 1.0e+100} + efficiencies: {h2: 2.0, h2o: 16.0, co2: 3.0, co: 2.0} +- equation: ch3 + oh (+ M) => ch3oh (+ M) # Reaction 32 + type: falloff + low-P-rate-constant: {A: 1.425e+39, b: -6.35, Ea: 4475.14} + high-P-rate-constant: {A: 9.181e+10, b: 1.0, Ea: 744.98} + Troe: {A: 0.414, T3: 279.0, T1: 5459.0, T2: 1.0e+100} + efficiencies: {h2: 2.0, h2o: 16.0, co2: 3.0, co: 2.0} +- equation: c2h6 + h => c2h5 + h2 # Reaction 33 + rate-constant: {A: 554.0, b: 3.5, Ea: 5167.07} +- equation: c2h5 + h2 => c2h6 + h # Reaction 34 + rate-constant: {A: 0.1355, b: 4.06, Ea: 8857.07} +- equation: ch3oh + ho2 => ch2oh + h2o2 # Reaction 35 + rate-constant: {A: 3.98e+13, b: 0.0, Ea: 1.94001e+04} +- equation: ch2oh + h2o2 => ch3oh + ho2 # Reaction 36 + rate-constant: {A: 3.13e+15, b: -0.9, Ea: 1.075e+04} +- equation: c2h5 + o2 => c2h4 + ho2 # Reaction 37 + rate-constant: {A: 1.22e+30, b: -5.76, Ea: 1.00999e+04} +- equation: c2h4 + ho2 => c2h5 + o2 # Reaction 38 + rate-constant: {A: 1.259e+30, b: -5.63, Ea: 2.230999e+04} +- equation: c2h6 + oh => c2h5 + h2o # Reaction 39 + rate-constant: {A: 5.125e+06, b: 2.06, Ea: 854.92} +- equation: c2h5 + h2o => c2h6 + oh # Reaction 40 + rate-constant: {A: 1.01e+07, b: 2.06, Ea: 2.297992e+04} +- equation: c2h6 + o => c2h5 + oh # Reaction 41 + rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7849.9} +- equation: c2h5 + oh => c2h6 + o # Reaction 42 + rate-constant: {A: 2.08e+13, b: 0.0, Ea: 1.271989e+04} +- equation: ch3 + ho2 => ch3o + oh # Reaction 43 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: ch3o + oh => ch3 + ho2 # Reaction 44 + rate-constant: {A: 4.78e+14, b: -0.35, Ea: 2.454995e+04} +- equation: co + ho2 => co2 + oh # Reaction 45 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.3e+04} +- equation: co2 + oh => co + ho2 # Reaction 46 + rate-constant: {A: 6.435e+15, b: -0.33, Ea: 8.460994e+04} +- equation: 2 ch3 (+ M) => c2h6 (+ M) # Reaction 47 + type: falloff + low-P-rate-constant: {A: 1.135e+36, b: -5.246, Ea: 1705.07} + high-P-rate-constant: {A: 9.214e+16, b: -1.17, Ea: 635.76} + Troe: {A: 0.405, T3: 1120.0, T1: 69.6, T2: 1.0e+15} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: c2h6 (+ M) => 2 ch3 (+ M) # Reaction 48 + type: falloff + low-P-rate-constant: {A: 5.801e+40, b: -5.776, Ea: 8.847921e+04} + high-P-rate-constant: {A: 4.709e+21, b: -1.7, Ea: 8.740989e+04} + Troe: {A: 0.405, T3: 1120.0, T1: 69.6, T2: 1.0e+15} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: h2o + M => h + oh + M # Reaction 49 + type: three-body + rate-constant: {A: 1.837e+27, b: -3.0, Ea: 1.225999e+05} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h + oh + M => h2o + M # Reaction 50 + type: three-body + rate-constant: {A: 2.25e+22, b: -2.0, Ea: 0.0} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h + o2 (+ M) => ho2 (+ M) # Reaction 51 + type: falloff + low-P-rate-constant: {A: 3.5e+16, b: -0.41, Ea: -1115.92} + high-P-rate-constant: {A: 1.475e+12, b: 0.6, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+100} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: ho2 (+ M) => h + o2 (+ M) # Reaction 52 + type: falloff + low-P-rate-constant: {A: 1.199e+19, b: -1.08, Ea: 4.884417e+04} + high-P-rate-constant: {A: 5.053e+14, b: -0.07, Ea: 4.996009e+04} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+100} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: co + o (+ M) => co2 (+ M) # Reaction 53 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.788, Ea: 4190.97} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2384.08} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: co2 + M => co + o + M # Reaction 54 + type: three-body + rate-constant: {A: 1.67e+16, b: -1.0, Ea: 1.300999e+05} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: co + o2 => co2 + o # Reaction 55 + rate-constant: {A: 1.068e-15, b: 7.13, Ea: 1.332003e+04} +- equation: co2 + o => co + o2 # Reaction 56 + rate-constant: {A: 9.444e-15, b: 7.13, Ea: 1.953991e+04} +- equation: hco + h => co + h2 # Reaction 57 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: co + h2 => hco + h # Reaction 58 + rate-constant: {A: 4.813e+14, b: 0.0, Ea: 9.0e+04} +- equation: hco + o => co + oh # Reaction 59 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: co + oh => hco + o # Reaction 60 + rate-constant: {A: 8.697e+13, b: 0.0, Ea: 8.79001e+04} +- equation: ch2o + M => hco + h + M # Reaction 61 + type: three-body + rate-constant: {A: 6.283e+29, b: -3.57, Ea: 9.320005e+04} +- equation: hco + h + M => ch2o + M # Reaction 62 + type: three-body + rate-constant: {A: 2.66e+24, b: -2.57, Ea: 427.1} +- equation: ch2o + oh => hco + h2o # Reaction 63 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -446.94} +- equation: hco + h2o => ch2o + oh # Reaction 64 + rate-constant: {A: 1.186e+09, b: 1.18, Ea: 2.938002e+04} +- equation: ch2o + h => hco + h2 # Reaction 65 + rate-constant: {A: 9.334e+08, b: 1.5, Ea: 2976.1} +- equation: hco + h2 => ch2o + h # Reaction 66 + rate-constant: {A: 7.453e+07, b: 1.5, Ea: 1.76501e+04} +- equation: ch2o + o => hco + oh # Reaction 67 + rate-constant: {A: 4.16e+11, b: 0.57, Ea: 2761.95} +- equation: hco + oh => ch2o + o # Reaction 68 + rate-constant: {A: 1.459e+10, b: 0.57, Ea: 1.534011e+04} +- equation: ch3 + oh => ch2o + h2 # Reaction 69 + rate-constant: {A: 2.25e+13, b: 0.0, Ea: 4299.95} +- equation: ch2o + h2 => ch3 + oh # Reaction 70 + rate-constant: {A: 6.756e+14, b: 0.0, Ea: 7.603011e+04} +- equation: ch3 + o => ch2o + h # Reaction 71 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2o + h => ch3 + o # Reaction 72 + rate-constant: {A: 1.055e+15, b: 0.0, Ea: 6.963002e+04} +- equation: ch3 + o2 => ch3o + o # Reaction 73 + rate-constant: {A: 1.995e+18, b: -1.57, Ea: 2.921009e+04} +- equation: ch3o + o => ch3 + o2 # Reaction 74 + rate-constant: {A: 3.585e+18, b: -1.59, Ea: -1630.98} +- equation: ch2o + ch3 => hco + ch4 # Reaction 75 + rate-constant: {A: 3.636e-06, b: 5.42, Ea: 998.09} +- equation: hco + ch4 => ch2o + ch3 # Reaction 76 + rate-constant: {A: 7.584e-06, b: 5.42, Ea: 1.61501e+04} +- equation: hco + ch3 => ch4 + co # Reaction 77 + rate-constant: {A: 1.21e+14, b: 0.0, Ea: 0.0} +- equation: ch4 + co => hco + ch3 # Reaction 78 + rate-constant: {A: 2.073e+16, b: 0.0, Ea: 9.047992e+04} +- equation: ch3o (+ M) => ch2o + h (+ M) # Reaction 79 + type: falloff + low-P-rate-constant: {A: 2.344e+25, b: -2.7, Ea: 3.05999e+04} + high-P-rate-constant: {A: 5.45e+13, b: 0.0, Ea: 1.35e+04} +- equation: ch2o + h + M => ch3o + M # Reaction 80 + type: three-body + rate-constant: {A: 3.812e+09, b: 1.02, Ea: -7489.01} +- equation: c2h4 (+ M) => c2h2 + h2 (+ M) # Reaction 81 + type: falloff + low-P-rate-constant: {A: 1.5e+15, b: 0.0, Ea: 5.544312e+04} + high-P-rate-constant: {A: 1.8e+13, b: 0.0, Ea: 7.6e+04} +- equation: c2h2 + h2 + M => c2h4 + M # Reaction 82 + type: three-body + rate-constant: {A: 1.877e+11, b: 0.17, Ea: 3.478011e+04} +- equation: ho2 + o => oh + o2 # Reaction 83 + rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} +- equation: oh + o2 => ho2 + o # Reaction 84 + rate-constant: {A: 7.857e+14, b: -0.33, Ea: 5.539006e+04} +- equation: hco + ho2 => ch2o + o2 # Reaction 85 + rate-constant: {A: 2.974e+10, b: 0.33, Ea: -3860.9} +- equation: ch2o + o2 => hco + ho2 # Reaction 86 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 3.895005e+04} +- equation: ch3o + o2 => ch2o + ho2 # Reaction 87 + rate-constant: {A: 5.5e+10, b: 0.0, Ea: 2424.0} +- equation: ch2o + ho2 => ch3o + o2 # Reaction 88 + rate-constant: {A: 1.318e+09, b: 0.35, Ea: 3.139006e+04} +- equation: ch3 + ho2 => ch4 + o2 # Reaction 89 + rate-constant: {A: 3.6e+12, b: 0.0, Ea: 0.0} +- equation: ch4 + o2 => ch3 + ho2 # Reaction 90 + rate-constant: {A: 5.177e+15, b: -0.33, Ea: 5.796009e+04} +- equation: hco + o2 => co + ho2 # Reaction 91 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 409.89} +- equation: co + ho2 => hco + o2 # Reaction 92 + rate-constant: {A: 9.029e+11, b: 0.33, Ea: 3.292997e+04} +- equation: ho2 + h => 2 oh # Reaction 93 + rate-constant: {A: 7.08e+13, b: 0.0, Ea: 299.95} +- equation: 2 oh => ho2 + h # Reaction 94 + rate-constant: {A: 1.352e+14, b: -0.33, Ea: 3.957003e+04} +- equation: ho2 + h => h2 + o2 # Reaction 95 + rate-constant: {A: 1.66e+13, b: 0.0, Ea: 820.03} +- equation: h2 + o2 => ho2 + h # Reaction 96 + rate-constant: {A: 9.138e+14, b: -0.33, Ea: 5.829995e+04} +- equation: ho2 + oh => h2o + o2 # Reaction 97 + rate-constant: {A: 2.89e+13, b: 0.0, Ea: -500.0} +- equation: h2o + o2 => ho2 + oh # Reaction 98 + rate-constant: {A: 6.888e+15, b: -0.33, Ea: 7.214006e+04} +- equation: h2o2 + o2 => 2 ho2 # Reaction 99 + rate-constant: {A: 5.942e+17, b: -0.66, Ea: 5.31501e+04} + duplicate: true +- equation: 2 ho2 => h2o2 + o2 # Reaction 100 + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.197992e+04} + duplicate: true +- equation: 2 oh (+ M) => h2o2 (+ M) # Reaction 101 + type: falloff + low-P-rate-constant: {A: 3.041e+30, b: -4.63, Ea: 2049.0} + high-P-rate-constant: {A: 1.236e+14, b: -0.37, Ea: 0.0} + Troe: {A: 0.47, T3: 100.0, T1: 2000.0, T2: 1.0e+15} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h2o2 (+ M) => 2 oh (+ M) # Reaction 102 + type: falloff + low-P-rate-constant: {A: 7.721e+35, b: -5.63, Ea: 5.390894e+04} + high-P-rate-constant: {A: 3.138e+19, b: -1.37, Ea: 5.185994e+04} + Troe: {A: 0.47, T3: 100.0, T1: 2000.0, T2: 1.0e+15} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h2o2 + h => h2o + oh # Reaction 103 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3969.89} +- equation: h2o + oh => h2o2 + h # Reaction 104 + rate-constant: {A: 7.75e+12, b: 0.0, Ea: 7.471009e+04} +- equation: ch4 + ho2 => ch3 + h2o2 # Reaction 105 + rate-constant: {A: 3.42e+11, b: 0.0, Ea: 1.928991e+04} +- equation: ch3 + h2o2 => ch4 + ho2 # Reaction 106 + rate-constant: {A: 3.365e+11, b: -0.33, Ea: 2501.91} +- equation: ch2o + ho2 => hco + h2o2 # Reaction 107 + rate-constant: {A: 5.82e-03, b: 4.53, Ea: 6556.88} +- equation: hco + h2o2 => ch2o + ho2 # Reaction 108 + rate-constant: {A: 0.01194, b: 4.2, Ea: 4920.89} +- equation: oh + M => o + h + M # Reaction 109 + type: three-body + rate-constant: {A: 3.909e+22, b: -2.0, Ea: 1.0529995e+05} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: o + h + M => oh + M # Reaction 110 + type: three-body + rate-constant: {A: 4.72e+18, b: -1.0, Ea: 0.0} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: o2 + M => 2 o + M # Reaction 111 + type: three-body + rate-constant: {A: 6.473e+20, b: -1.5, Ea: 1.215e+05} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: 2 o + M => o2 + M # Reaction 112 + type: three-body + rate-constant: {A: 6.17e+15, b: -0.5, Ea: 0.0} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: h2 + M => 2 h + M # Reaction 113 + type: three-body + rate-constant: {A: 4.57e+19, b: -1.4, Ea: 1.044001e+05} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: 2 h + M => h2 + M # Reaction 114 + type: three-body + rate-constant: {A: 2.423e+15, b: -0.4, Ea: -3039.91} + efficiencies: {h2: 2.5, h2o: 12.0, co2: 3.8, co: 1.9} +- equation: c2h3 + h (+ M) => c2h4 (+ M) # Reaction 115 + type: falloff + low-P-rate-constant: {A: 9.8e+29, b: -3.86, Ea: 3320.03} + high-P-rate-constant: {A: 6.1e+12, b: 0.27, Ea: 280.11} + Troe: {A: 0.782, T3: 208.0, T1: 2663.0, T2: 6095.0} +- equation: c2h4 (+ M) => c2h3 + h (+ M) # Reaction 116 + type: falloff + low-P-rate-constant: {A: 2.718e+32, b: -4.03, Ea: 1.1013982e+05} + high-P-rate-constant: {A: 1.692e+15, b: 0.1, Ea: 1.070999e+05} + Troe: {A: 0.782, T3: 208.0, T1: 2663.0, T2: 6095.0} +- equation: c2h5 + c2h3 => 2 c2h4 # Reaction 117 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: 2 c2h4 => c2h5 + c2h3 # Reaction 118 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 7.153011e+04} +- equation: c2h2 + h (+ M) => c2h3 (+ M) # Reaction 119 + type: falloff + low-P-rate-constant: {A: 2.254e+40, b: -7.269, Ea: 6576.96} + high-P-rate-constant: {A: 3.11e+11, b: 0.58, Ea: 2588.91} + Troe: {A: 1.0, T3: 1.0e-15, T1: 675.0, T2: 1.0e+15} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: c2h3 (+ M) => c2h2 + h (+ M) # Reaction 120 + type: falloff + low-P-rate-constant: {A: 1.47e+44, b: -8.269, Ea: 4.844814e+04} + high-P-rate-constant: {A: 2.028e+15, b: -0.42, Ea: 4.446009e+04} + Troe: {A: 1.0, T3: 1.0e-15, T1: 675.0, T2: 1.0e+15} + efficiencies: {h2: 2.0, h2o: 5.0, co2: 3.0, co: 2.0} +- equation: c2h4 + h => c2h3 + h2 # Reaction 121 + rate-constant: {A: 8.42e-03, b: 4.62, Ea: 2582.93} +- equation: c2h3 + h2 => c2h4 + h # Reaction 122 + rate-constant: {A: 0.5723, b: 3.79, Ea: 3233.03} +- equation: c2h4 + oh => c2h3 + h2o # Reaction 123 + rate-constant: {A: 2.02e+13, b: 0.0, Ea: 5955.07} +- equation: c2h3 + h2o => c2h4 + oh # Reaction 124 + rate-constant: {A: 1.015e+13, b: 0.0, Ea: 2.021989e+04} +- equation: c2h3 + o2 => c2h2 + ho2 # Reaction 125 + rate-constant: {A: 5.19e-15, b: -1.26, Ea: 3309.99} + duplicate: true +- equation: c2h2 + ho2 => c2h3 + o2 # Reaction 126 + rate-constant: {A: 2.727e-16, b: -0.93, Ea: 1.14001e+04} + duplicate: true +- equation: c2h2 + M => c2h + h + M # Reaction 127 + type: three-body + rate-constant: {A: 4.2e+16, b: 0.0, Ea: 1.07e+05} +- equation: c2h + h + M => c2h2 + M # Reaction 128 + type: three-body + rate-constant: {A: 7.13e+07, b: 2.08, Ea: -2.890989e+04} +- equation: c2h2 + o2 => hcco + oh # Reaction 129 + rate-constant: {A: 2.0e+08, b: 1.5, Ea: 3.00999e+04} +- equation: hcco + oh => c2h2 + o2 # Reaction 130 + rate-constant: {A: 2.232e+05, b: 1.5, Ea: 2.54001e+04} +- equation: ch2 + o2 => co + h2o # Reaction 131 + rate-constant: {A: 7.28e+19, b: -2.54, Ea: 1809.03} +- equation: co + h2o => ch2 + o2 # Reaction 132 + rate-constant: {A: 8.508e+20, b: -2.54, Ea: 1.7979995e+05} +- equation: c2h2 + oh => c2h + h2o # Reaction 133 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 1.4e+04} +- equation: c2h + h2o => c2h2 + oh # Reaction 134 + rate-constant: {A: 4671.0, b: 3.08, Ea: 684.99} +- equation: o + c2h2 => c2h + oh # Reaction 135 + rate-constant: {A: 3.16e+15, b: -0.6, Ea: 1.5e+04} +- equation: c2h + oh => o + c2h2 # Reaction 136 + rate-constant: {A: 4.443e+10, b: 0.48, Ea: -1.557003e+04} +- equation: c2h2 + o => ch2 + co # Reaction 137 + rate-constant: {A: 6.12e+06, b: 2.0, Ea: 1900.1} +- equation: ch2 + co => c2h2 + o # Reaction 138 + rate-constant: {A: 1.152e+06, b: 2.0, Ea: 5.257003e+04} +- equation: c2h + o2 => hco + co # Reaction 139 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0} +- equation: hco + co => c2h + o2 # Reaction 140 + rate-constant: {A: 1.328e+16, b: -1.08, Ea: 1.540999e+05} +- equation: c2h + o => co + ch # Reaction 141 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: co + ch => c2h + o # Reaction 142 + rate-constant: {A: 7.478e+16, b: -1.08, Ea: 8.213002e+04} +- equation: ch2 + o2 => hco + oh # Reaction 143 + rate-constant: {A: 1.29e+20, b: -3.3, Ea: 283.94} +- equation: hco + oh => ch2 + o2 # Reaction 144 + rate-constant: {A: 5.31e+19, b: -3.3, Ea: 7.316993e+04} +- equation: ch2 + o => co + 2 h # Reaction 145 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: co + 2 h => ch2 + o # Reaction 146 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch2 + h => ch + h2 # Reaction 147 + rate-constant: {A: 1.0e+18, b: -1.56, Ea: 0.0} +- equation: ch + h2 => ch2 + h # Reaction 148 + rate-constant: {A: 7.026e+17, b: -1.56, Ea: 2989.96} +- equation: ch2 + oh => ch + h2o # Reaction 149 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} +- equation: ch + h2o => ch2 + oh # Reaction 150 + rate-constant: {A: 3.437e+07, b: 2.0, Ea: 2.11501e+04} +- equation: ch2 + o2 => co2 + 2 h # Reaction 151 + rate-constant: {A: 3.29e+21, b: -3.3, Ea: 2868.07} +- equation: co2 + 2 h => ch2 + o2 # Reaction 152 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch + o2 => hco + o # Reaction 153 + rate-constant: {A: 3.3e+13, b: 0.0, Ea: 0.0} +- equation: hco + o => ch + o2 # Reaction 154 + rate-constant: {A: 4.402e+13, b: 0.0, Ea: 7.198996e+04} +- equation: ch3oh + oh => ch2oh + h2o # Reaction 155 + rate-constant: {A: 7.1e+06, b: 1.8, Ea: -596.08} +- equation: ch2oh + h2o => ch3oh + oh # Reaction 156 + rate-constant: {A: 32.93, b: 3.46, Ea: 2.271989e+04} +- equation: ch3oh + h => ch3o + h2 # Reaction 157 + rate-constant: {A: 3.6e+12, b: 0.0, Ea: 6094.89} +- equation: ch3o + h2 => ch3oh + h # Reaction 158 + rate-constant: {A: 7.467e+12, b: -0.02, Ea: 7825.05} +- equation: ch3oh + h => ch2oh + h2 # Reaction 159 + rate-constant: {A: 1.44e+13, b: 0.0, Ea: 6094.89} +- equation: ch2oh + h2 => ch3oh + h # Reaction 160 + rate-constant: {A: 1.543e+07, b: 1.66, Ea: 1.425e+04} +- equation: ch3oh + ch3 => ch2oh + ch4 # Reaction 161 + rate-constant: {A: 31.9, b: 3.17, Ea: 7172.08} +- equation: ch2oh + ch4 => ch3oh + ch3 # Reaction 162 + rate-constant: {A: 8.927e-04, b: 4.83, Ea: 1.580999e+04} +- equation: ch3oh + o => ch2oh + oh # Reaction 163 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3080.07} +- equation: ch2oh + oh => ch3oh + o # Reaction 164 + rate-constant: {A: 4960.0, b: 2.5, Ea: 8781.07} +- equation: ch2oh + o2 => ch2o + ho2 # Reaction 165 + rate-constant: {A: 3.81e+06, b: 2.0, Ea: 1641.01} +- equation: ch2o + ho2 => ch2oh + o2 # Reaction 166 + rate-constant: {A: 1.768e+11, b: 0.67, Ea: 2.417997e+04} +- equation: ch2oh (+ M) => ch2o + h (+ M) # Reaction 167 + type: falloff + low-P-rate-constant: {A: 6.01e+33, b: -5.39, Ea: 3.620005e+04} + high-P-rate-constant: {A: 2.8e+14, b: -0.73, Ea: 3.282003e+04} + Troe: {A: 0.96, T3: 67.6, T1: 1855.0, T2: 7543.0} +- equation: ch2o + h (+ M) => ch2oh (+ M) # Reaction 168 + type: falloff + low-P-rate-constant: {A: 8.139e+35, b: -6.05, Ea: 8782.03} + high-P-rate-constant: {A: 3.792e+16, b: -1.39, Ea: 5402.01} + Troe: {A: 0.96, T3: 67.6, T1: 1855.0, T2: 7543.0} +- equation: c2h3 + o2 => c2h2 + ho2 # Reaction 169 + rate-constant: {A: 2.12e-06, b: 6.0, Ea: 9483.99} + duplicate: true +- equation: c2h2 + ho2 => c2h3 + o2 # Reaction 170 + rate-constant: {A: 1.114e-07, b: 6.33, Ea: 1.757003e+04} + duplicate: true +- equation: h2o2 + o => oh + ho2 # Reaction 171 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3969.89} +- equation: oh + ho2 => h2o2 + o # Reaction 172 + rate-constant: {A: 2.541e+07, b: 1.68, Ea: 1.98499e+04} +- equation: c2h2 + o => hcco + h # Reaction 173 + rate-constant: {A: 1.43e+07, b: 2.0, Ea: 1900.1} +- equation: hcco + h => c2h2 + o # Reaction 174 + rate-constant: {A: 2.021e+05, b: 2.0, Ea: 1.330999e+04} +- equation: c2h2 + oh => ch2co + h # Reaction 175 + rate-constant: {A: 2.19e-04, b: 4.5, Ea: -1000.0} +- equation: ch2co + h => c2h2 + oh # Reaction 176 + rate-constant: {A: 2.161e-03, b: 4.5, Ea: 1.966993e+04} +- equation: ch2co + h => ch3 + co # Reaction 177 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 3400.1} +- equation: ch3 + co => ch2co + h # Reaction 178 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 4.020005e+04} +- equation: ch2co + o => ch2 + co2 # Reaction 179 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1349.9} +- equation: ch2 + co2 => ch2co + o # Reaction 180 + rate-constant: {A: 3.739e+12, b: 0.0, Ea: 5.369001e+04} +- equation: ch2 + o2 => ch2o + o # Reaction 181 + rate-constant: {A: 3.29e+21, b: -3.3, Ea: 2868.07} +- equation: ch2o + o => ch2 + o2 # Reaction 182 + rate-constant: {A: 3.862e+22, b: -3.3, Ea: 6.317997e+04} +- equation: ch2co (+ M) => ch2 + co (+ M) # Reaction 183 + type: falloff + low-P-rate-constant: {A: 3.6e+15, b: 0.0, Ea: 5.927008e+04} + high-P-rate-constant: {A: 3.0e+14, b: 0.0, Ea: 7.097992e+04} +- equation: ch2 + co + M => ch2co + M # Reaction 184 + type: three-body + rate-constant: {A: 6.909e+08, b: 1.0, Ea: -4359.94} +- equation: ch2co + o => hcco + oh # Reaction 185 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} +- equation: hcco + oh => ch2co + o # Reaction 186 + rate-constant: {A: 1.432e+10, b: 0.0, Ea: -1255.02} +- equation: ch2co + oh => hcco + h2o # Reaction 187 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2000.0} +- equation: hcco + h2o => ch2co + oh # Reaction 188 + rate-constant: {A: 1.412e+11, b: 0.0, Ea: 9994.98} +- equation: ch2co + h => hcco + h2 # Reaction 189 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 8000.0} +- equation: hcco + h2 => ch2co + h # Reaction 190 + rate-constant: {A: 6.522e+11, b: 0.0, Ea: 840.11} +- equation: hcco + oh => 2 hco # Reaction 191 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 hco => hcco + oh # Reaction 192 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 4.035994e+04} +- equation: hcco + h => ch2(s) + co # Reaction 193 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} +- equation: ch2(s) + co => hcco + h # Reaction 194 + rate-constant: {A: 6.66e+13, b: 0.0, Ea: 3.926004e+04} +- equation: hcco + o => h + 2 co # Reaction 195 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: h + 2 co => hcco + o # Reaction 196 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c2h6 + o2 => c2h5 + ho2 # Reaction 197 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.09001e+04} +- equation: c2h5 + ho2 => c2h6 + o2 # Reaction 198 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: c2h6 + ho2 => c2h5 + h2o2 # Reaction 199 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: c2h5 + h2o2 => c2h6 + ho2 # Reaction 200 + rate-constant: {A: 1.069e+11, b: 0.24, Ea: 7842.02} +- equation: ch2 + o2 => co2 + h2 # Reaction 201 + rate-constant: {A: 1.01e+21, b: -3.3, Ea: 1507.89} +- equation: co2 + h2 => ch2 + o2 # Reaction 202 + rate-constant: {A: 3.054e+23, b: -3.3, Ea: 1.8670005e+05} +- equation: ch3 + c2h3 => ch4 + c2h2 # Reaction 203 + rate-constant: {A: 3.92e+11, b: 0.0, Ea: 0.0} +- equation: ch4 + c2h2 => ch3 + c2h3 # Reaction 204 + rate-constant: {A: 2.962e+13, b: 0.0, Ea: 6.604995e+04} +- equation: ch3 + c2h5 => ch4 + c2h4 # Reaction 205 + rate-constant: {A: 1.95e+13, b: -0.5, Ea: 0.0} +- equation: ch4 + c2h4 => ch3 + c2h5 # Reaction 206 + rate-constant: {A: 2.895e+16, b: -0.7, Ea: 7.016993e+04} +- equation: ch3oh + ch2o => 2 ch3o # Reaction 207 + rate-constant: {A: 3.835e+13, b: 0.05, Ea: 8.471989e+04} +- equation: 2 ch3o => ch3oh + ch2o # Reaction 208 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: ch2o + ch3o => ch3oh + hco # Reaction 209 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: ch3oh + hco => ch2o + ch3o # Reaction 210 + rate-constant: {A: 3.02e+11, b: 0.0, Ea: 1.815989e+04} +- equation: ch4 + ch3o => ch3 + ch3oh # Reaction 211 + rate-constant: {A: 1.57e+11, b: 0.0, Ea: 8842.02} +- equation: ch3 + ch3oh => ch4 + ch3o # Reaction 212 + rate-constant: {A: 1.046e+09, b: 0.0, Ea: 5.0e+04} +- equation: c2h6 + ch3o => c2h5 + ch3oh # Reaction 213 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} +- equation: c2h5 + ch3oh => c2h6 + ch3o # Reaction 214 + rate-constant: {A: 1.714e+10, b: 0.0, Ea: 5.0e+04} +- equation: c2h3 + h => c2h2 + h2 # Reaction 215 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2500.0} +- equation: c2h2 + h2 => c2h3 + h # Reaction 216 + rate-constant: {A: 1.331e+13, b: 0.0, Ea: 6.808007e+04} +- equation: ch3o + ch3oh => ch2oh + ch3oh # Reaction 217 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4074.09} +- equation: ch2oh + ch3oh => ch3o + ch3oh # Reaction 218 + rate-constant: {A: 1.549e+05, b: 1.68, Ea: 1.05e+04} +- equation: ch3oh + oh => ch3o + h2o # Reaction 219 + rate-constant: {A: 1.0e+06, b: 2.1, Ea: 496.65} +- equation: ch3o + h2o => ch3oh + oh # Reaction 220 + rate-constant: {A: 8.981e+06, b: 2.08, Ea: 1.738002e+04} +- equation: c2h5 + h => 2 ch3 # Reaction 221 + rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} +- equation: 2 ch3 => c2h5 + h # Reaction 222 + rate-constant: {A: 5.446e+16, b: -1.03, Ea: 1.697992e+04} +- equation: c2h3 + o2 => ch2o + hco # Reaction 223 + rate-constant: {A: 1.7e+29, b: -5.31, Ea: 6500.0} +- equation: ch2o + hco => c2h3 + o2 # Reaction 224 + rate-constant: {A: 1.657e+29, b: -5.31, Ea: 9.304995e+04} +- equation: c2h6 => c2h5 + h # Reaction 225 + rate-constant: {A: 2.783e+21, b: -1.56, Ea: 1.0379995e+05} +- equation: c2h5 + h => c2h6 # Reaction 226 + rate-constant: {A: 3.61e+13, b: 0.0, Ea: 0.0} +- equation: pc2h4oh => c2h4 + oh # Reaction 227 + rate-constant: {A: 1.293e+12, b: -0.37, Ea: 2.68499e+04} +- equation: c2h4 + oh => pc2h4oh # Reaction 228 + rate-constant: {A: 9.93e+11, b: 0.0, Ea: -960.09} +- equation: c2h4 + ch3 => c2h3 + ch4 # Reaction 229 + rate-constant: {A: 6.62, b: 3.7, Ea: 9500.0} +- equation: c2h3 + ch4 => c2h4 + ch3 # Reaction 230 + rate-constant: {A: 1.44, b: 4.02, Ea: 5472.04} +- equation: ch3co (+ M) => ch3 + co (+ M) # Reaction 231 + type: falloff + low-P-rate-constant: {A: 1.2e+15, b: 0.0, Ea: 1.251793e+04} + high-P-rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.671989e+04} +- equation: ch3 + co + M => ch3co + M # Reaction 232 + type: three-body + rate-constant: {A: 9.623e+11, b: -0.13, Ea: 9777.96} +- equation: ch3cho => ch3 + hco # Reaction 233 + rate-constant: {A: 2.614e+15, b: 0.15, Ea: 8.054995e+04} +- equation: ch3 + hco => ch3cho # Reaction 234 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3cho + o2 => ch3co + ho2 # Reaction 235 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.91501e+04} +- equation: ch3co + ho2 => ch3cho + o2 # Reaction 236 + rate-constant: {A: 8.552e+10, b: 0.32, Ea: -1940.01} +- equation: ch3cho + oh => ch3co + h2o # Reaction 237 + rate-constant: {A: 2.0e+06, b: 1.8, Ea: 1299.95} +- equation: ch3co + h2o => ch3cho + oh # Reaction 238 + rate-constant: {A: 1.354e+06, b: 1.79, Ea: 3.28499e+04} +- equation: ch3cho + h => ch3co + h2 # Reaction 239 + rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3299.95} +- equation: ch3co + h2 => ch3cho + h # Reaction 240 + rate-constant: {A: 2.096e+12, b: -0.01, Ea: 1.969001e+04} +- equation: ch3cho + o => ch3co + oh # Reaction 241 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: ch3co + oh => ch3cho + o # Reaction 242 + rate-constant: {A: 4.08e+11, b: -0.01, Ea: 1.616993e+04} +- equation: ch3cho + ho2 => ch3co + h2o2 # Reaction 243 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: ch3co + h2o2 => ch3cho + ho2 # Reaction 244 + rate-constant: {A: 1.21e+13, b: -0.34, Ea: 1.201004e+04} +- equation: ch3cho + ch3 => ch3co + ch4 # Reaction 245 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: ch3co + ch4 => ch3cho + ch3 # Reaction 246 + rate-constant: {A: 1.066e+07, b: 1.77, Ea: 2.278991e+04} +- equation: c3h5-s => c2h2 + ch3 # Reaction 247 + rate-constant: {A: 9.598e+39, b: -8.17, Ea: 4.203011e+04} +- equation: c2h2 + ch3 => c3h5-s # Reaction 248 + rate-constant: {A: 1.61e+40, b: -8.58, Ea: 2.033007e+04} +- equation: c2h2 + ch3 => c3h4-p + h # Reaction 249 + rate-constant: {A: 1.211e+17, b: -1.2, Ea: 1.667997e+04} +- equation: c3h4-p + h => c2h2 + ch3 # Reaction 250 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 4000.0} +- equation: c3h5-a => c2h2 + ch3 # Reaction 251 + rate-constant: {A: 2.397e+48, b: -9.9, Ea: 8.208007e+04} +- equation: c2h2 + ch3 => c3h5-a # Reaction 252 + rate-constant: {A: 2.61e+46, b: -9.82, Ea: 3.695005e+04} +- equation: c3h6 => c2h3 + ch3 # Reaction 253 + rate-constant: {A: 2.73e+62, b: -13.28, Ea: 1.2320005e+05} +- equation: c2h3 + ch3 => c3h6 # Reaction 254 + rate-constant: {A: 4.712e+59, b: -13.19, Ea: 2.953991e+04} +- equation: c2h2 + ch3 => c3h4-a + h # Reaction 255 + rate-constant: {A: 6.74e+19, b: -2.08, Ea: 3.159011e+04} +- equation: c3h4-a + h => c2h2 + ch3 # Reaction 256 + rate-constant: {A: 1.149e+16, b: -0.7, Ea: 1.578991e+04} +- equation: c3h6 => c3h5-a + h # Reaction 257 + rate-constant: {A: 2.01e+61, b: -13.26, Ea: 1.185e+05} +- equation: c3h5-a + h => c3h6 # Reaction 258 + rate-constant: {A: 4.887e+56, b: -12.25, Ea: 2.808007e+04} +- equation: c3h6 + o => ch2co + ch3 + h # Reaction 259 + rate-constant: {A: 2.5e+07, b: 1.76, Ea: 76.0} +- equation: ch2co + ch3 + h => c3h6 + o # Reaction 260 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6 + o => c2h5 + hco # Reaction 261 + rate-constant: {A: 1.58e+07, b: 1.76, Ea: -1216.06} +- equation: c2h5 + hco => c3h6 + o # Reaction 262 + rate-constant: {A: 1.402e+05, b: 1.88, Ea: 2.651004e+04} +- equation: c3h6 + o => ch3chco + 2 h # Reaction 263 + rate-constant: {A: 2.5e+07, b: 1.76, Ea: 76.0} +- equation: ch3chco + 2 h => c3h6 + o # Reaction 264 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6 => c3h5-s + h # Reaction 265 + rate-constant: {A: 7.71e+69, b: -16.09, Ea: 1.4e+05} +- equation: c3h5-s + h => c3h6 # Reaction 266 + rate-constant: {A: 1.217e+63, b: -14.6, Ea: 2.615989e+04} +- equation: c3h6 + ho2 => c3h5-a + h2o2 # Reaction 267 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.419001e+04} +- equation: c3h5-a + h2o2 => c3h6 + ho2 # Reaction 268 + rate-constant: {A: 5.867e+05, b: 1.33, Ea: 9759.08} +- equation: c3h6 + ho2 => c3h5-s + h2o2 # Reaction 269 + rate-constant: {A: 7.5e+09, b: 0.0, Ea: 1.257003e+04} +- equation: c3h5-s + h2o2 => c3h6 + ho2 # Reaction 270 + rate-constant: {A: 2.308e+04, b: 1.27, Ea: -1.341993e+04} +- equation: c3h6 + ho2 => c3h5-t + h2o2 # Reaction 271 + rate-constant: {A: 3.0e+09, b: 0.0, Ea: 9929.97} +- equation: c3h5-t + h2o2 => c3h6 + ho2 # Reaction 272 + rate-constant: {A: 9234.0, b: 1.27, Ea: -1.405999e+04} +- equation: c3h6 + oh => c3h5-a + h2o # Reaction 273 + rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.04} +- equation: c3h5-a + h2o => c3h6 + oh # Reaction 274 + rate-constant: {A: 6.194e+06, b: 2.01, Ea: 3.188002e+04} +- equation: c3h6 + oh => c3h5-s + h2o # Reaction 275 + rate-constant: {A: 2.11e+06, b: 2.0, Ea: 2777.96} +- equation: c3h5-s + h2o => c3h6 + oh # Reaction 276 + rate-constant: {A: 2.719e+04, b: 2.49, Ea: 1.153011e+04} +- equation: c4h6 => 2 c2h3 # Reaction 277 + rate-constant: {A: 4.027e+19, b: -1.0, Ea: 9.81501e+04} +- equation: 2 c2h3 => c4h6 # Reaction 278 + rate-constant: {A: 1.26e+13, b: 0.0, Ea: 0.0} +- equation: c4h6 + oh => c2h5 + ch2co # Reaction 279 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h5 + ch2co => c4h6 + oh # Reaction 280 + rate-constant: {A: 3.73e+12, b: 0.0, Ea: 3.002008e+04} +- equation: c4h6 + oh => ch2o + c3h5-a # Reaction 281 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c3h5-a => c4h6 + oh # Reaction 282 + rate-constant: {A: 3.501e+06, b: 0.0, Ea: 7.105999e+04} +- equation: c4h6 + oh => c2h3 + ch3cho # Reaction 283 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h3 + ch3cho => c4h6 + oh # Reaction 284 + rate-constant: {A: 5.437e+11, b: 0.0, Ea: 1.854995e+04} +- equation: c4h6 + o => c2h4 + ch2co # Reaction 285 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h4 + ch2co => c4h6 + o # Reaction 286 + rate-constant: {A: 6.377e+11, b: 0.0, Ea: 9.434011e+04} +- equation: c4h6 + o => ch2o + c3h4-a # Reaction 287 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c3h4-a => c4h6 + o # Reaction 288 + rate-constant: {A: 1.075e+12, b: 0.0, Ea: 7.904995e+04} +- equation: c2h4 + o2 => c2h3 + ho2 # Reaction 289 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.820005e+04} +- equation: c2h3 + ho2 => c2h4 + o2 # Reaction 290 + rate-constant: {A: 4.939e+13, b: -0.5, Ea: 1368.07} +- equation: ch2o + M => co + h2 + M # Reaction 291 + type: three-body + rate-constant: {A: 1.826e+32, b: -4.42, Ea: 8.711998e+04} +- equation: co + h2 + M => ch2o + M # Reaction 292 + type: three-body + rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.43499e+04} +- equation: nc3h7 => ch3 + c2h4 # Reaction 293 + rate-constant: {A: 2.284e+14, b: -0.55, Ea: 2.84001e+04} +- equation: ch3 + c2h4 => nc3h7 # Reaction 294 + rate-constant: {A: 4.1e+11, b: 0.0, Ea: 7204.11} +- equation: nc3h7 => h + c3h6 # Reaction 295 + rate-constant: {A: 2.667e+15, b: -0.64, Ea: 3.682003e+04} +- equation: h + c3h6 => nc3h7 # Reaction 296 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2500.0} +- equation: nc3h7 + o2 => c3h6 + ho2 # Reaction 297 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3000.0} +- equation: c3h6 + ho2 => nc3h7 + o2 # Reaction 298 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.75e+04} +- equation: c2h4 + ch3o => c2h3 + ch3oh # Reaction 299 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} +- equation: c2h3 + ch3oh => c2h4 + ch3o # Reaction 300 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 9000.0} +- equation: c3h6 + oh => c3h5-t + h2o # Reaction 301 + rate-constant: {A: 1.11e+06, b: 2.0, Ea: 1451.0} +- equation: c3h5-t + h2o => c3h6 + oh # Reaction 302 + rate-constant: {A: 3276.0, b: 2.69, Ea: 1.230999e+04} +- equation: c3h6 + o => c3h5-a + oh # Reaction 303 + rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5884.08} +- equation: c3h5-a + oh => c3h6 + o # Reaction 304 + rate-constant: {A: 1.055e+11, b: 0.71, Ea: 2.082003e+04} +- equation: c3h6 + o => c3h5-s + oh # Reaction 305 + rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8958.89} +- equation: c3h5-s + oh => c3h6 + o # Reaction 306 + rate-constant: {A: 1.569e+08, b: 1.19, Ea: 460.09} +- equation: c3h6 + o => c3h5-t + oh # Reaction 307 + rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7631.93} +- equation: c3h5-t + oh => c3h6 + o # Reaction 308 + rate-constant: {A: 1.805e+07, b: 1.39, Ea: 1243.07} +- equation: c3h6 + h => c3h5-a + h2 # Reaction 309 + rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.11} +- equation: c3h5-a + h2 => c3h6 + h # Reaction 310 + rate-constant: {A: 7.933e+04, b: 2.51, Ea: 1.952008e+04} +- equation: c3h6 + o2 => c3h5-s + ho2 # Reaction 311 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 6.29001e+04} +- equation: c3h5-s + ho2 => c3h6 + o2 # Reaction 312 + rate-constant: {A: 1.081e+08, b: 0.82, Ea: -983.99} +- equation: c3h6 + h => c2h4 + ch3 # Reaction 313 + rate-constant: {A: 4.83e+33, b: -5.81, Ea: 1.85e+04} +- equation: c2h4 + ch3 => c3h6 + h # Reaction 314 + rate-constant: {A: 2.313e+33, b: -5.9, Ea: 3.161998e+04} +- equation: ic3h7 => h + c3h6 # Reaction 315 + rate-constant: {A: 8.569e+18, b: -1.57, Ea: 4.034011e+04} +- equation: h + c3h6 => ic3h7 # Reaction 316 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 1559.99} +- equation: ic3h7 + h => c3h6 + h2 # Reaction 317 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c3h6 + h2 => ic3h7 + h # Reaction 318 + rate-constant: {A: 4.822e+09, b: 0.69, Ea: 1.209011e+04} +- equation: ic3h7 + o2 => c3h6 + ho2 # Reaction 319 + rate-constant: {A: 4.5e+11, b: 0.0, Ea: 5020.08} +- equation: c3h6 + ho2 => ic3h7 + o2 # Reaction 320 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.75e+04} +- equation: c3h8 => ch3 + c2h5 # Reaction 321 + rate-constant: {A: 7.9e+22, b: -1.8, Ea: 8.863002e+04} +- equation: ch3 + c2h5 => c3h8 # Reaction 322 + rate-constant: {A: 3.659e+14, b: -0.36, Ea: 989.01} +- equation: c3h8 + o2 => ic3h7 + ho2 # Reaction 323 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.75e+04} +- equation: ic3h7 + ho2 => c3h8 + o2 # Reaction 324 + rate-constant: {A: 2.08e+12, b: 0.0, Ea: 0.0} +- equation: c3h8 + o2 => nc3h7 + ho2 # Reaction 325 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.75e+04} +- equation: nc3h7 + ho2 => c3h8 + o2 # Reaction 326 + rate-constant: {A: 2.08e+12, b: 0.0, Ea: 0.0} +- equation: h + c3h8 => h2 + ic3h7 # Reaction 327 + rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.08} +- equation: h2 + ic3h7 => h + c3h8 # Reaction 328 + rate-constant: {A: 4.709e+05, b: 2.15, Ea: 1.217997e+04} +- equation: h + c3h8 => h2 + nc3h7 # Reaction 329 + rate-constant: {A: 1.88e+05, b: 2.75, Ea: 6280.11} +- equation: h2 + nc3h7 => h + c3h8 # Reaction 330 + rate-constant: {A: 27.56, b: 3.44, Ea: 9530.11} +- equation: c3h8 + o => ic3h7 + oh # Reaction 331 + rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.05} +- equation: ic3h7 + oh => c3h8 + o # Reaction 332 + rate-constant: {A: 1.87e+12, b: 0.0, Ea: 9607.07} +- equation: c3h8 + o => nc3h7 + oh # Reaction 333 + rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7849.9} +- equation: nc3h7 + oh => c3h8 + o # Reaction 334 + rate-constant: {A: 7.53e+12, b: 0.0, Ea: 1.226004e+04} +- equation: c3h8 + oh => nc3h7 + h2o # Reaction 335 + rate-constant: {A: 1.054e+10, b: 0.97, Ea: 1586.04} +- equation: nc3h7 + h2o => c3h8 + oh # Reaction 336 + rate-constant: {A: 6.931e+09, b: 0.97, Ea: 2.325e+04} +- equation: c3h8 + oh => ic3h7 + h2o # Reaction 337 + rate-constant: {A: 4.67e+07, b: 1.61, Ea: -34.89} +- equation: ic3h7 + h2o => c3h8 + oh # Reaction 338 + rate-constant: {A: 3.071e+07, b: 1.61, Ea: 2.163002e+04} +- equation: c3h8 + ho2 => ic3h7 + h2o2 # Reaction 339 + rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.770005e+04} +- equation: ic3h7 + h2o2 => c3h8 + ho2 # Reaction 340 + rate-constant: {A: 4.16e+11, b: 0.0, Ea: 7425.91} +- equation: c3h8 + ho2 => nc3h7 + h2o2 # Reaction 341 + rate-constant: {A: 1.68e+13, b: 0.0, Ea: 2.042997e+04} +- equation: nc3h7 + h2o2 => c3h8 + ho2 # Reaction 342 + rate-constant: {A: 2.33e+12, b: 0.0, Ea: 9826.0} +- equation: ch3 + c3h8 => ch4 + ic3h7 # Reaction 343 + rate-constant: {A: 3.98e+11, b: 0.0, Ea: 9500.0} +- equation: ch4 + ic3h7 => ch3 + c3h8 # Reaction 344 + rate-constant: {A: 1.585e+12, b: 0.0, Ea: 1.647992e+04} +- equation: ch3 + c3h8 => ch4 + nc3h7 # Reaction 345 + rate-constant: {A: 1.29e+12, b: 0.0, Ea: 1.15999e+04} +- equation: ch4 + nc3h7 => ch3 + c3h8 # Reaction 346 + rate-constant: {A: 5.129e+12, b: 0.0, Ea: 1.858007e+04} +- equation: ic3h7 + c3h8 => nc3h7 + c3h8 # Reaction 347 + rate-constant: {A: 3.0e+10, b: 0.0, Ea: 1.29001e+04} +- equation: nc3h7 + c3h8 => ic3h7 + c3h8 # Reaction 348 + rate-constant: {A: 3.0e+10, b: 0.0, Ea: 1.29001e+04} +- equation: c2h3 + c3h8 => c2h4 + ic3h7 # Reaction 349 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c2h4 + ic3h7 => c2h3 + c3h8 # Reaction 350 + rate-constant: {A: 1.31e+11, b: 0.0, Ea: 1.779995e+04} +- equation: c2h3 + c3h8 => c2h4 + nc3h7 # Reaction 351 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c2h4 + nc3h7 => c2h3 + c3h8 # Reaction 352 + rate-constant: {A: 1.31e+11, b: 0.0, Ea: 1.779995e+04} +- equation: c2h5 + c3h8 => c2h6 + ic3h7 # Reaction 353 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c2h6 + ic3h7 => c2h5 + c3h8 # Reaction 354 + rate-constant: {A: 3.63e+10, b: 0.0, Ea: 9934.03} +- equation: c2h5 + c3h8 => c2h6 + nc3h7 # Reaction 355 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c2h6 + nc3h7 => c2h5 + c3h8 # Reaction 356 + rate-constant: {A: 3.63e+10, b: 0.0, Ea: 9934.03} +- equation: c3h8 + c3h5-a => ic3h7 + c3h6 # Reaction 357 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.60999e+04} +- equation: ic3h7 + c3h6 => c3h8 + c3h5-a # Reaction 358 + rate-constant: {A: 3.98e+10, b: 0.0, Ea: 9700.05} +- equation: c3h8 + c3h5-a => nc3h7 + c3h6 # Reaction 359 + rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} +- equation: nc3h7 + c3h6 => c3h8 + c3h5-a # Reaction 360 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9799.95} +- equation: c3h8 + ch3o => nc3h7 + ch3oh # Reaction 361 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} +- equation: nc3h7 + ch3oh => c3h8 + ch3o # Reaction 362 + rate-constant: {A: 1.22e+10, b: 0.0, Ea: 9181.88} +- equation: c3h8 + ch3o => ic3h7 + ch3oh # Reaction 363 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} +- equation: ic3h7 + ch3oh => c3h8 + ch3o # Reaction 364 + rate-constant: {A: 1.22e+10, b: 0.0, Ea: 9181.88} +- equation: c5h9 => c3h5-a + c2h4 # Reaction 365 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.5e+04} +- equation: c3h5-a + c2h4 => c5h9 # Reaction 366 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c5h9 => c2h3 + c3h6 # Reaction 367 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 3.0e+04} +- equation: c2h3 + c3h6 => c5h9 # Reaction 368 + rate-constant: {A: 1.5e+10, b: 0.0, Ea: 7400.1} +- equation: c4h7 => c4h6 + h # Reaction 369 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 4.929995e+04} +- equation: c4h6 + h => c4h7 # Reaction 370 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 1299.95} +- equation: c4h7 => c2h4 + c2h3 # Reaction 371 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3.7e+04} +- equation: c2h4 + c2h3 => c4h7 # Reaction 372 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 7000.0} +- equation: c4h8-1 + c4h6 => 2 c4h7 # Reaction 373 + rate-constant: {A: 2.35e+12, b: 0.0, Ea: 4.671989e+04} +- equation: 2 c4h7 => c4h8-1 + c4h6 # Reaction 374 + rate-constant: {A: 1.6e+12, b: 0.0, Ea: 0.0} +- equation: c4h7 + ch3 => c4h6 + ch4 # Reaction 375 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h6 + ch4 => c4h7 + ch3 # Reaction 376 + rate-constant: {A: 7.05e+13, b: 0.0, Ea: 5.728011e+04} +- equation: c3h5-a + c4h7 => c3h6 + c4h6 # Reaction 377 + rate-constant: {A: 6.31e+12, b: 0.0, Ea: 0.0} +- equation: c3h6 + c4h6 => c3h5-a + c4h7 # Reaction 378 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 5.0e+04} +- equation: c4h7 + o2 => c4h6 + ho2 # Reaction 379 + rate-constant: {A: 1.0e+09, b: 0.0, Ea: 0.0} +- equation: c4h6 + ho2 => c4h7 + o2 # Reaction 380 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.7e+04} +- equation: h + c4h7 => c4h6 + h2 # Reaction 381 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} +- equation: c4h6 + h2 => h + c4h7 # Reaction 382 + rate-constant: {A: 1.066e+13, b: 0.0, Ea: 5.680999e+04} +- equation: c2h5 + c4h7 => c4h6 + c2h6 # Reaction 383 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: c4h6 + c2h6 => c2h5 + c4h7 # Reaction 384 + rate-constant: {A: 3.211e+12, b: 0.0, Ea: 4.984011e+04} +- equation: c2h5 + c4h7 => c2h4 + c4h8-1 # Reaction 385 + rate-constant: {A: 9.24e+06, b: 1.5, Ea: -962.0} +- equation: c2h4 + c4h8-1 => c2h5 + c4h7 # Reaction 386 + rate-constant: {A: 780.7, b: 2.91, Ea: 5.096009e+04} +- equation: c2h3 + c4h7 => c2h4 + c4h6 # Reaction 387 + rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} +- equation: c2h4 + c4h6 => c2h3 + c4h7 # Reaction 388 + rate-constant: {A: 1.157e+13, b: 0.0, Ea: 5.771009e+04} +- equation: c4h8-1 => c3h5-a + ch3 # Reaction 389 + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 7.1e+04} +- equation: c3h5-a + ch3 => c4h8-1 # Reaction 390 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h8-1 => c2h3 + c2h5 # Reaction 391 + rate-constant: {A: 1.0e+19, b: -1.0, Ea: 9.677008e+04} +- equation: c2h3 + c2h5 => c4h8-1 # Reaction 392 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: c4h8-1 => h + c4h7 # Reaction 393 + rate-constant: {A: 4.107e+18, b: -1.0, Ea: 9.73499e+04} +- equation: h + c4h7 => c4h8-1 # Reaction 394 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h8-1 + ch3 => c4h7 + ch4 # Reaction 395 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7299.95} +- equation: c4h7 + ch4 => c4h8-1 + ch3 # Reaction 396 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 1.785994e+04} +- equation: c4h8-1 + h => c4h7 + h2 # Reaction 397 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3900.1} +- equation: c4h7 + h2 => c4h8-1 + h # Reaction 398 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 2.520005e+04} +- equation: c4h8-1 + oh => c4h7 + h2o # Reaction 399 + rate-constant: {A: 2.25e+13, b: 0.0, Ea: 2217.02} +- equation: c4h7 + h2o => c4h8-1 + oh # Reaction 400 + rate-constant: {A: 4.772e+12, b: 0.0, Ea: 2.646989e+04} +- equation: c4h8-1 + c3h5-a => c4h7 + c3h6 # Reaction 401 + rate-constant: {A: 7.9e+10, b: 0.0, Ea: 1.24001e+04} +- equation: c4h7 + c3h6 => c4h8-1 + c3h5-a # Reaction 402 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.75e+04} +- equation: c4h8-1 + ho2 => c4h7 + h2o2 # Reaction 403 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49001e+04} +- equation: c4h7 + h2o2 => c4h8-1 + ho2 # Reaction 404 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1.3e+04} +- equation: c4h8-1 + o2 => c4h7 + ho2 # Reaction 405 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 3.320005e+04} +- equation: c4h7 + ho2 => c4h8-1 + o2 # Reaction 406 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} +- equation: sc4h9 => c3h6 + ch3 # Reaction 407 + rate-constant: {A: 7.367e+17, b: -1.4, Ea: 3.022992e+04} +- equation: c3h6 + ch3 => sc4h9 # Reaction 408 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.05} +- equation: sc4h9 => c4h8-1 + h # Reaction 409 + rate-constant: {A: 3.586e+20, b: -2.1, Ea: 4.096989e+04} +- equation: c4h8-1 + h => sc4h9 # Reaction 410 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1200.05} +- equation: sc4h9 + o2 => c4h8-1 + ho2 # Reaction 411 + rate-constant: {A: 4.5e-19, b: 0.0, Ea: 5020.08} +- equation: c4h8-1 + ho2 => sc4h9 + o2 # Reaction 412 + rate-constant: {A: 2.0e-19, b: 0.0, Ea: 1.75e+04} +- equation: pc4h9 => c2h5 + c2h4 # Reaction 413 + rate-constant: {A: 7.497e+17, b: -1.41, Ea: 2.958007e+04} +- equation: c2h5 + c2h4 => pc4h9 # Reaction 414 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.05} +- equation: pc4h9 => c4h8-1 + h # Reaction 415 + rate-constant: {A: 1.159e+17, b: -1.17, Ea: 3.815989e+04} +- equation: c4h8-1 + h => pc4h9 # Reaction 416 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: pc4h9 + o2 => c4h8-1 + ho2 # Reaction 417 + rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3000.0} +- equation: c4h8-1 + ho2 => pc4h9 + o2 # Reaction 418 + rate-constant: {A: 2.0e-19, b: 0.0, Ea: 1.75e+04} +- equation: ch3coch3 => ch3co + ch3 # Reaction 419 + rate-constant: {A: 1.219e+23, b: -1.99, Ea: 8.395005e+04} +- equation: ch3co + ch3 => ch3coch3 # Reaction 420 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3coch3 + oh => ch3coch2 + h2o # Reaction 421 + rate-constant: {A: 1.054e+10, b: 0.97, Ea: 1586.04} +- equation: ch3coch2 + h2o => ch3coch3 + oh # Reaction 422 + rate-constant: {A: 6.931e+09, b: 0.97, Ea: 2.325e+04} +- equation: ch3coch3 + h => ch3coch2 + h2 # Reaction 423 + rate-constant: {A: 5.628e+07, b: 2.0, Ea: 7700.05} +- equation: ch3coch2 + h2 => ch3coch3 + h # Reaction 424 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 1.45e+05} +- equation: ch3coch3 + o => ch3coch2 + oh # Reaction 425 + rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7849.9} +- equation: ch3coch2 + oh => ch3coch3 + o # Reaction 426 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 1.229995e+04} +- equation: ch3coch3 + ch3 => ch3coch2 + ch4 # Reaction 427 + rate-constant: {A: 3.96e+11, b: 0.0, Ea: 9783.94} +- equation: ch3coch2 + ch4 => ch3coch3 + ch3 # Reaction 428 + rate-constant: {A: 5.378e+08, b: 0.86, Ea: 1.753991e+04} +- equation: ch3coch3 + ch3o => ch3coch2 + ch3oh # Reaction 429 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7000.0} +- equation: ch3coch2 + ch3oh => ch3coch3 + ch3o # Reaction 430 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 9000.0} +- equation: ch3coch2 => ch2co + ch3 # Reaction 431 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.1e+04} +- equation: ch2co + ch3 => ch3coch2 # Reaction 432 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} +- equation: ch3coch3 + o2 => ch3coch2 + ho2 # Reaction 433 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 4.6e+04} +- equation: ch3coch2 + ho2 => ch3coch3 + o2 # Reaction 434 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2000.0} +- equation: ch3coch3 + ho2 => ch3coch2 + h2o2 # Reaction 435 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: ch3coch2 + h2o2 => ch3coch3 + ho2 # Reaction 436 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8000.0} +- equation: c2h5co => c2h5 + co # Reaction 437 + rate-constant: {A: 1.834e+15, b: -0.73, Ea: 1.290989e+04} +- equation: c2h5 + co => c2h5co # Reaction 438 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: c2h5cho + h => c2h5co + h2 # Reaction 439 + rate-constant: {A: 3.98e+13, b: 0.0, Ea: 4200.05} +- equation: c2h5co + h2 => c2h5cho + h # Reaction 440 + rate-constant: {A: 1.778e+13, b: 0.0, Ea: 2.366993e+04} +- equation: c2h5cho + o => c2h5co + oh # Reaction 441 + rate-constant: {A: 5.01e+12, b: 0.0, Ea: 1789.91} +- equation: c2h5co + oh => c2h5cho + o # Reaction 442 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.915989e+04} +- equation: c2h5cho + oh => c2h5co + h2o # Reaction 443 + rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.11} +- equation: c2h5co + h2o => c2h5cho + oh # Reaction 444 + rate-constant: {A: 1.705e+10, b: 0.76, Ea: 3.120005e+04} +- equation: c2h5cho + ch3 => c2h5co + ch4 # Reaction 445 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: c2h5co + ch4 => c2h5cho + ch3 # Reaction 446 + rate-constant: {A: 9.972e+06, b: 1.78, Ea: 2.278011e+04} +- equation: c2h5cho + ho2 => c2h5co + h2o2 # Reaction 447 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.1e+04} +- equation: c2h5co + h2o2 => c2h5cho + ho2 # Reaction 448 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.4e+04} +- equation: c2h5cho + ch3o => c2h5co + ch3oh # Reaction 449 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3299.95} +- equation: c2h5co + ch3oh => c2h5cho + ch3o # Reaction 450 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1.8e+04} +- equation: c2h5cho + c2h5 => c2h5co + c2h6 # Reaction 451 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 8000.0} +- equation: c2h5co + c2h6 => c2h5cho + c2h5 # Reaction 452 + rate-constant: {A: 1.585e+13, b: 0.0, Ea: 2.8e+04} +- equation: c2h5cho => c2h5 + hco # Reaction 453 + rate-constant: {A: 9.85e+18, b: -0.73, Ea: 8.171009e+04} +- equation: c2h5 + hco => c2h5cho # Reaction 454 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: c2h5cho + o2 => c2h5co + ho2 # Reaction 455 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: c2h5co + ho2 => c2h5cho + o2 # Reaction 456 + rate-constant: {A: 1.909e+14, b: 0.5, Ea: 3090.11} +- equation: c2h5cho + nc3h7 => c2h5co + c3h8 # Reaction 457 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: c2h5co + c3h8 => c2h5cho + nc3h7 # Reaction 458 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.878991e+04} +- equation: c2h5cho + ic3h7 => c2h5co + c3h8 # Reaction 459 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: c2h5co + c3h8 => c2h5cho + ic3h7 # Reaction 460 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 1.878991e+04} +- equation: c2h5cho + c2h3 => c2h5co + c2h4 # Reaction 461 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: c2h5co + c2h4 => c2h5cho + c2h3 # Reaction 462 + rate-constant: {A: 2.488e+14, b: 0.0, Ea: 2.619001e+04} +- equation: c2h5cho + c3h5-a => c2h5co + c3h6 # Reaction 463 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: c2h5co + c3h6 => c2h5cho + c3h5-a # Reaction 464 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.8e+04} +- equation: c5h10-1 => c2h5 + c3h5-a # Reaction 465 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.14001e+04} +- equation: c2h5 + c3h5-a => c5h10-1 # Reaction 466 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + h => c5h9 + h2 # Reaction 467 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 4000.0} +- equation: c5h9 + h2 => c5h10-1 + h # Reaction 468 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.4e+04} +- equation: c5h10-1 + o => c5h9 + oh # Reaction 469 + rate-constant: {A: 2.54e+05, b: 2.56, Ea: -1130.02} +- equation: c5h9 + oh => c5h10-1 + o # Reaction 470 + rate-constant: {A: 7.0e+11, b: 0.0, Ea: 2.99001e+04} +- equation: c5h10-1 + o => pc4h9 + hco # Reaction 471 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: pc4h9 + hco => c5h10-1 + o # Reaction 472 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + o => nc3h7 + ch3co # Reaction 473 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: nc3h7 + ch3co => c5h10-1 + o # Reaction 474 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + oh => c5h9 + h2o # Reaction 475 + rate-constant: {A: 6.8e+13, b: 0.0, Ea: 3059.99} +- equation: c5h9 + h2o => c5h10-1 + oh # Reaction 476 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 2.65e+04} +- equation: c5h10-1 + oh => pc4h9 + ch2o # Reaction 477 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: pc4h9 + ch2o => c5h10-1 + oh # Reaction 478 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + oh => nc3h7 + ch3cho # Reaction 479 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: nc3h7 + ch3cho => c5h10-1 + oh # Reaction 480 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + ch3 => c5h9 + ch4 # Reaction 481 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7299.95} +- equation: c5h9 + ch4 => c5h10-1 + ch3 # Reaction 482 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 1.79001e+04} +- equation: h2o2 + h => h2 + ho2 # Reaction 483 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.05} +- equation: h2 + ho2 => h2o2 + h # Reaction 484 + rate-constant: {A: 1.875e+12, b: 0.33, Ea: 2.426004e+04} +- equation: hco + o => co2 + h # Reaction 485 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: co2 + h => hco + o # Reaction 486 + rate-constant: {A: 9.677e+15, b: 0.0, Ea: 1.1020005e+05} +- equation: ch3 + M => ch2 + h + M # Reaction 487 + type: three-body + rate-constant: {A: 1.968e+16, b: 0.0, Ea: 9.252008e+04} +- equation: ch2 + h + M => ch3 + M # Reaction 488 + type: three-body + rate-constant: {A: 2.107e+11, b: 1.0, Ea: -1.961998e+04} +- equation: ch3 + h => ch2 + h2 # Reaction 489 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 1.50999e+04} +- equation: ch2 + h2 => ch3 + h # Reaction 490 + rate-constant: {A: 1.818e+13, b: 0.0, Ea: 1.04001e+04} +- equation: ch3 + oh => ch2 + h2o # Reaction 491 + rate-constant: {A: 3.0e+06, b: 2.0, Ea: 2500.0} +- equation: ch2 + h2o => ch3 + oh # Reaction 492 + rate-constant: {A: 2.623e+06, b: 2.0, Ea: 1.296009e+04} +- equation: ch + ch4 => c2h4 + h # Reaction 493 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h4 + h => ch + ch4 # Reaction 494 + rate-constant: {A: 3.573e+14, b: 0.0, Ea: 5.547992e+04} +- equation: ch3oh (+ M) => ch2oh + h (+ M) # Reaction 495 + type: falloff + low-P-rate-constant: {A: 2.34e+40, b: -6.33, Ea: 1.030999e+05} + high-P-rate-constant: {A: 2.69e+16, b: -0.08, Ea: 9.894001e+04} + Troe: {A: 0.773, T3: 693.0, T1: 5333.0, T2: 1.0e+100} +- equation: ch2oh + h (+ M) => ch3oh (+ M) # Reaction 496 + type: falloff + low-P-rate-constant: {A: 1.329e+30, b: -3.67, Ea: 3817.88} + high-P-rate-constant: {A: 1.528e+06, b: 2.58, Ea: -342.02} + Troe: {A: 0.773, T3: 693.0, T1: 5333.0, T2: 1.0e+100} +- equation: ch3co + h => ch2co + h2 # Reaction 497 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2co + h2 => ch3co + h # Reaction 498 + rate-constant: {A: 7.27e+09, b: 0.0, Ea: 8.303991e+04} +- equation: ch3co + o => ch2co + oh # Reaction 499 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2co + oh => ch3co + o # Reaction 500 + rate-constant: {A: 7.27e+09, b: 0.0, Ea: 8.303991e+04} +- equation: ch3co + ch3 => ch2co + ch4 # Reaction 501 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2co + ch4 => ch3co + ch3 # Reaction 502 + rate-constant: {A: 7.27e+09, b: 0.0, Ea: 8.303991e+04} +- equation: c2h4 + o => ch2cho + h # Reaction 503 + rate-constant: {A: 3.39e+06, b: 1.88, Ea: 179.02} +- equation: ch2cho + h => c2h4 + o # Reaction 504 + rate-constant: {A: 9.481e+06, b: 1.79, Ea: 1.604995e+04} +- equation: c2h5 + o => ch3cho + h # Reaction 505 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3cho + h => c2h5 + o # Reaction 506 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 7.267997e+04} +- equation: c2h6 + ch => c2h5 + ch2 # Reaction 507 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: -260.04} +- equation: c2h5 + ch2 => c2h6 + ch # Reaction 508 + rate-constant: {A: 3.829e+10, b: 0.56, Ea: 440.01} +- equation: ch2oh + ch2o => ch3oh + hco # Reaction 509 + rate-constant: {A: 0.1292, b: 4.56, Ea: 6596.08} +- equation: ch3oh + hco => ch2oh + ch2o # Reaction 510 + rate-constant: {A: 9630.0, b: 2.9, Ea: 1.310994e+04} +- equation: c3h6 + o2 => c3h5-t + ho2 # Reaction 511 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 6.070005e+04} +- equation: c3h5-t + ho2 => c3h6 + o2 # Reaction 512 + rate-constant: {A: 1.734e+07, b: 1.01, Ea: -1074.09} +- equation: c2h3 + c2h4 => c4h6 + h # Reaction 513 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 7299.95} +- equation: c4h6 + h => c2h3 + c2h4 # Reaction 514 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4700.05} +- equation: c5h11-1 => c2h4 + nc3h7 # Reaction 515 + rate-constant: {A: 7.972e+17, b: -1.44, Ea: 2.978991e+04} +- equation: c2h4 + nc3h7 => c5h11-1 # Reaction 516 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.05} +- equation: c5h11-1 => h + c5h10-1 # Reaction 517 + rate-constant: {A: 3.483e+15, b: -0.66, Ea: 3.788002e+04} +- equation: h + c5h10-1 => c5h11-1 # Reaction 518 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c5h11-1 + o2 => c5h10-1 + ho2 # Reaction 519 + rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3000.0} +- equation: c5h10-1 + ho2 => c5h11-1 + o2 # Reaction 520 + rate-constant: {A: 2.0e-19, b: 0.0, Ea: 1.75e+04} +- equation: c5h11-1 => c5h11-2 # Reaction 521 + rate-constant: {A: 3.875e+09, b: 0.35, Ea: 1.976004e+04} +- equation: c5h11-2 => c5h11-1 # Reaction 522 + rate-constant: {A: 1.83e+13, b: -0.63, Ea: 2.435994e+04} +- equation: c5h11-2 => c3h6 + c2h5 # Reaction 523 + rate-constant: {A: 3.026e+21, b: -2.26, Ea: 3.096009e+04} +- equation: c3h6 + c2h5 => c5h11-2 # Reaction 524 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.05} +- equation: c5h11-2 => c5h10-1 + h # Reaction 525 + rate-constant: {A: 1.645e+19, b: -1.64, Ea: 4.078011e+04} +- equation: c5h10-1 + h => c5h11-2 # Reaction 526 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1200.05} +- equation: c5h11-2 + o2 => c5h10-1 + ho2 # Reaction 527 + rate-constant: {A: 4.5e-19, b: 0.0, Ea: 5020.08} +- equation: c5h10-1 + ho2 => c5h11-2 + o2 # Reaction 528 + rate-constant: {A: 2.0e-19, b: 0.0, Ea: 1.75e+04} +- equation: c2h5o + M => ch3 + ch2o + M # Reaction 529 + type: three-body + rate-constant: {A: 1.35e+38, b: -6.96, Ea: 2.379995e+04} +- equation: ch3 + ch2o + M => c2h5o + M # Reaction 530 + type: three-body + rate-constant: {A: 6.442e+36, b: -6.99, Ea: 1.68499e+04} +- equation: c2h5o + o2 => ch3cho + ho2 # Reaction 531 + rate-constant: {A: 4.28e+10, b: 0.0, Ea: 1097.04} +- equation: ch3cho + ho2 => c2h5o + o2 # Reaction 532 + rate-constant: {A: 3.872e+08, b: 0.44, Ea: 3.188002e+04} +- equation: h2o2 + o2 => 2 ho2 # Reaction 533 + rate-constant: {A: 1.839e+14, b: -0.66, Ea: 3.954995e+04} + duplicate: true +- equation: 2 ho2 => h2o2 + o2 # Reaction 534 + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.06} + duplicate: true +- equation: c2h3 + o2 => ch2cho + o # Reaction 535 + rate-constant: {A: 3.5e+14, b: -0.61, Ea: 5260.04} +- equation: ch2cho + o => c2h3 + o2 # Reaction 536 + rate-constant: {A: 2.589e+12, b: 0.12, Ea: 6458.89} +- equation: c2h5o2 => c2h5 + o2 # Reaction 537 + rate-constant: {A: 4.93e+50, b: -11.5, Ea: 4.225e+04} +- equation: c2h5 + o2 => c2h5o2 # Reaction 538 + rate-constant: {A: 1.09e+48, b: -11.54, Ea: 1.021989e+04} +- equation: ch3o2 + M => ch3 + o2 + M # Reaction 539 + type: three-body + rate-constant: {A: 4.343e+27, b: -3.42, Ea: 3.046989e+04} +- equation: ch3 + o2 + M => ch3o2 + M # Reaction 540 + type: three-body + rate-constant: {A: 5.44e+25, b: -3.3, Ea: 0.0} +- equation: ch3o2h => ch3o + oh # Reaction 541 + rate-constant: {A: 6.31e+14, b: 0.0, Ea: 4.229995e+04} +- equation: ch3o + oh => ch3o2h # Reaction 542 + rate-constant: {A: 1.166e+11, b: 0.6, Ea: -1771.03} +- equation: c3h2 + o2 => hcco + co + h # Reaction 543 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: hcco + co + h => c3h2 + o2 # Reaction 544 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch3o2 + ch2o => ch3o2h + hco # Reaction 545 + rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166993e+04} +- equation: ch3o2h + hco => ch3o2 + ch2o # Reaction 546 + rate-constant: {A: 8.504e+12, b: -0.5, Ea: 7009.08} +- equation: c2h4 + ch3o2 => c2h3 + ch3o2h # Reaction 547 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.042997e+04} +- equation: c2h3 + ch3o2h => c2h4 + ch3o2 # Reaction 548 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.15e+04} +- equation: ch4 + ch3o2 => ch3 + ch3o2h # Reaction 549 + rate-constant: {A: 1.81e+11, b: 0.0, Ea: 1.847992e+04} +- equation: ch3 + ch3o2h => ch4 + ch3o2 # Reaction 550 + rate-constant: {A: 3.708e+11, b: -0.5, Ea: -1326.96} +- equation: ch3oh + ch3o2 => ch2oh + ch3o2h # Reaction 551 + rate-constant: {A: 1.81e+12, b: 0.0, Ea: 1.371009e+04} +- equation: ch2oh + ch3o2h => ch3oh + ch3o2 # Reaction 552 + rate-constant: {A: 1.038e+08, b: 1.16, Ea: 2542.07} +- equation: c2h5 + ho2 => c2h5o + oh # Reaction 553 + rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} +- equation: c2h5o + oh => c2h5 + ho2 # Reaction 554 + rate-constant: {A: 3.075e+15, b: -0.32, Ea: 2.748996e+04} +- equation: ch3o2 + ch3 => 2 ch3o # Reaction 555 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 ch3o => ch3o2 + ch3 # Reaction 556 + rate-constant: {A: 2.971e+16, b: -0.93, Ea: 2.830999e+04} +- equation: ch3o2 + c2h5 => ch3o + c2h5o # Reaction 557 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ch3o + c2h5o => ch3o2 + c2h5 # Reaction 558 + rate-constant: {A: 6.569e+16, b: -0.9, Ea: 3.126004e+04} +- equation: ch3o2 + ho2 => ch3o2h + o2 # Reaction 559 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: ch3o2h + o2 => ch3o2 + ho2 # Reaction 560 + rate-constant: {A: 5.156e+13, b: -0.83, Ea: 3.488002e+04} +- equation: h2o2 + oh => h2o + ho2 # Reaction 561 + rate-constant: {A: 5.8e+14, b: 0.0, Ea: 9559.99} + duplicate: true +- equation: h2o + ho2 => h2o2 + oh # Reaction 562 + rate-constant: {A: 9.771e+13, b: 0.33, Ea: 4.102008e+04} + duplicate: true +- equation: 2 ch3o2 => ch2o + ch3oh + o2 # Reaction 563 + rate-constant: {A: 3.11e+14, b: -1.61, Ea: -1050.91} +- equation: ch2o + ch3oh + o2 => 2 ch3o2 # Reaction 564 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 ch3o2 => o2 + 2 ch3o # Reaction 565 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 ch3o => 2 ch3o2 # Reaction 566 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c2h6 + ch3o2 => c2h5 + ch3o2h # Reaction 567 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: c2h5 + ch3o2h => c2h6 + ch3o2 # Reaction 568 + rate-constant: {A: 7.5e+11, b: 0.0, Ea: 1280.11} +- equation: o2c2h4oh => pc2h4oh + o2 # Reaction 569 + rate-constant: {A: 3.9e+16, b: -1.0, Ea: 3.0e+04} +- equation: pc2h4oh + o2 => o2c2h4oh # Reaction 570 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1099.9} +- equation: o2c2h4oh => oh + 2 ch2o # Reaction 571 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.89001e+04} +- equation: oh + 2 ch2o => o2c2h4oh # Reaction 572 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c2h5o2 => c2h4o2h # Reaction 573 + rate-constant: {A: 5.64e+47, b: -11.44, Ea: 3.732003e+04} +- equation: c2h4o2h => c2h5o2 # Reaction 574 + rate-constant: {A: 6.99e+48, b: -12.22, Ea: 2.58499e+04} +- equation: c2h5o + M => ch3cho + h + M # Reaction 575 + type: three-body + rate-constant: {A: 1.16e+35, b: -5.89, Ea: 2.527008e+04} +- equation: ch3cho + h + M => c2h5o + M # Reaction 576 + type: three-body + rate-constant: {A: 3.063e+30, b: -4.78, Ea: 6099.9} +- equation: ch3o2 + ch3cho => ch3o2h + ch3co # Reaction 577 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: ch3o2h + ch3co => ch3o2 + ch3cho # Reaction 578 + rate-constant: {A: 2.519e+13, b: -0.51, Ea: 8990.92} +- equation: c2h3co => c2h3 + co # Reaction 579 + rate-constant: {A: 2.04e+14, b: -0.4, Ea: 3.145005e+04} +- equation: c2h3 + co => c2h3co # Reaction 580 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4809.99} +- equation: c2h3cho + oh => c2h3co + h2o # Reaction 581 + rate-constant: {A: 9.24e+06, b: 1.5, Ea: -962.0} +- equation: c2h3co + h2o => c2h3cho + oh # Reaction 582 + rate-constant: {A: 1.439e+07, b: 1.53, Ea: 3.645005e+04} +- equation: c2h3cho + h => c2h3co + h2 # Reaction 583 + rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3299.95} +- equation: c2h3co + h2 => c2h3cho + h # Reaction 584 + rate-constant: {A: 4.82e+12, b: 0.03, Ea: 2.555999e+04} +- equation: c2h3cho + o => c2h3co + oh # Reaction 585 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.07} +- equation: c2h3co + oh => c2h3cho + o # Reaction 586 + rate-constant: {A: 9.384e+11, b: 0.03, Ea: 2.203011e+04} +- equation: c2h3cho + ho2 => c2h3co + h2o2 # Reaction 587 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: c2h3co + h2o2 => c2h3cho + ho2 # Reaction 588 + rate-constant: {A: 2.783e+13, b: -0.3, Ea: 1.788002e+04} +- equation: c2h3cho + ch3 => c2h3co + ch4 # Reaction 589 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.09} +- equation: c2h3co + ch4 => c2h3cho + ch3 # Reaction 590 + rate-constant: {A: 2.451e+07, b: 1.81, Ea: 2.86501e+04} +- equation: c2h3cho + ch3o2 => c2h3co + ch3o2h # Reaction 591 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: c2h3co + ch3o2h => c2h3cho + ch3o2 # Reaction 592 + rate-constant: {A: 5.794e+13, b: -0.47, Ea: 1.485994e+04} +- equation: c3h5o => c2h3cho + h # Reaction 593 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.90999e+04} +- equation: c2h3cho + h => c3h5o # Reaction 594 + rate-constant: {A: 7.714e+11, b: 0.48, Ea: 1.775e+04} +- equation: c3h5o => c2h3 + ch2o # Reaction 595 + rate-constant: {A: 2.028e+12, b: 0.09, Ea: 2.355999e+04} +- equation: c2h3 + ch2o => c3h5o # Reaction 596 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.05999e+04} +- equation: c3h5o + o2 => c2h3cho + ho2 # Reaction 597 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 6000.0} +- equation: c2h3cho + ho2 => c3h5o + o2 # Reaction 598 + rate-constant: {A: 1.288e+11, b: 0.0, Ea: 3.2e+04} +- equation: c3h5-a + ho2 => c3h5o + oh # Reaction 599 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c3h5o + oh => c3h5-a + ho2 # Reaction 600 + rate-constant: {A: 2.041e+13, b: -0.16, Ea: 1.226004e+04} +- equation: c3h5-a + ch3o2 => c3h5o + ch3o # Reaction 601 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c3h5o + ch3o => c3h5-a + ch3o2 # Reaction 602 + rate-constant: {A: 1.994e+15, b: -0.74, Ea: 1.702008e+04} +- equation: c3h6 + ho2 => c3h6o1-2 + oh # Reaction 603 + rate-constant: {A: 1.29e+12, b: 0.0, Ea: 1.49001e+04} +- equation: c3h6o1-2 + oh => c3h6 + ho2 # Reaction 604 + rate-constant: {A: 1.0e-10, b: 0.0, Ea: 0.0} +- equation: c3h6 + ch3o2 => c3h5-a + ch3o2h # Reaction 605 + rate-constant: {A: 3.24e+11, b: 0.0, Ea: 1.49001e+04} +- equation: c3h5-a + ch3o2h => c3h6 + ch3o2 # Reaction 606 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 1.5e+04} +- equation: c3h6o1-2 => c2h4 + ch2o # Reaction 607 + rate-constant: {A: 6.0e+14, b: 0.0, Ea: 6.0e+04} +- equation: c2h4 + ch2o => c3h6o1-2 # Reaction 608 + rate-constant: {A: 2.97e+11, b: 0.0, Ea: 5.0e+04} +- equation: c3h6o1-2 + oh => ch2o + c2h3 + h2o # Reaction 609 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c2h3 + h2o => c3h6o1-2 + oh # Reaction 610 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6o1-2 + h => ch2o + c2h3 + h2 # Reaction 611 + rate-constant: {A: 2.63e+07, b: 2.0, Ea: 5000.0} +- equation: ch2o + c2h3 + h2 => c3h6o1-2 + h # Reaction 612 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6o1-2 + o => ch2o + c2h3 + oh # Reaction 613 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 5200.05} +- equation: ch2o + c2h3 + oh => c3h6o1-2 + o # Reaction 614 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6o1-2 + ho2 => ch2o + c2h3 + h2o2 # Reaction 615 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} +- equation: ch2o + c2h3 + h2o2 => c3h6o1-2 + ho2 # Reaction 616 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6o1-2 + ch3o2 => ch2o + c2h3 + ch3o2h # Reaction 617 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} +- equation: ch2o + c2h3 + ch3o2h => c3h6o1-2 + ch3o2 # Reaction 618 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h6o1-2 + ch3 => ch2o + c2h3 + ch4 # Reaction 619 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} +- equation: ch2o + c2h3 + ch4 => c3h6o1-2 + ch3 # Reaction 620 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c2h4o2h => c2h4 + ho2 # Reaction 621 + rate-constant: {A: 9.29e+30, b: -6.1, Ea: 1.992997e+04} +- equation: c2h4 + ho2 => c2h4o2h # Reaction 622 + rate-constant: {A: 1.879e+25, b: -4.48, Ea: 1.165989e+04} +- equation: c3h6ooh1-2 => c3h6o1-2 + oh # Reaction 623 + rate-constant: {A: 1.25e+15, b: -1.19, Ea: 1.758007e+04} +- equation: c3h6o1-2 + oh => c3h6ooh1-2 # Reaction 624 + rate-constant: {A: 4.965e+08, b: 1.03, Ea: 2.909011e+04} +- equation: c3h6ooh2-1 => c3h6o1-2 + oh # Reaction 625 + rate-constant: {A: 3.46e+16, b: -1.61, Ea: 1.886998e+04} +- equation: c3h6o1-2 + oh => c3h6ooh2-1 # Reaction 626 + rate-constant: {A: 2.787e+17, b: -1.52, Ea: 3.309011e+04} +- equation: c3h6ooh1-2 => c3h6 + ho2 # Reaction 627 + rate-constant: {A: 5.5e+14, b: -0.85, Ea: 1.526004e+04} +- equation: c3h6 + ho2 => c3h6ooh1-2 # Reaction 628 + rate-constant: {A: 6.466e+10, b: 0.2, Ea: 8278.92} +- equation: c3h6ooh2-1 => c3h6 + ho2 # Reaction 629 + rate-constant: {A: 2.44e+19, b: -2.14, Ea: 1.822992e+04} +- equation: c3h6 + ho2 => c3h6ooh2-1 # Reaction 630 + rate-constant: {A: 5.818e+22, b: -3.23, Ea: 1.396009e+04} +- equation: nc3h7o => c2h5 + ch2o # Reaction 631 + rate-constant: {A: 1.394e+16, b: -0.87, Ea: 1.977008e+04} +- equation: c2h5 + ch2o => nc3h7o # Reaction 632 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: ic3h7o => ch3 + ch3cho # Reaction 633 + rate-constant: {A: 3.845e+17, b: -1.25, Ea: 2.048996e+04} +- equation: ch3 + ch3cho => ic3h7o # Reaction 634 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.29001e+04} +- equation: ic3h7o => ch3coch3 + h # Reaction 635 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 2.15e+04} +- equation: ch3coch3 + h => ic3h7o # Reaction 636 + rate-constant: {A: 7.888e+12, b: 0.25, Ea: 6809.99} +- equation: nc3h7o => c2h5cho + h # Reaction 637 + rate-constant: {A: 2.51e+14, b: 0.0, Ea: 2.34001e+04} +- equation: c2h5cho + h => nc3h7o # Reaction 638 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: ic3h7o + o2 => ch3coch3 + ho2 # Reaction 639 + rate-constant: {A: 9.09e+09, b: 0.0, Ea: 390.06} +- equation: ch3coch3 + ho2 => ic3h7o + o2 # Reaction 640 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 3.2e+04} +- equation: ch3 + oh => ch2(s) + h2o # Reaction 641 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 2185.95} +- equation: ch2(s) + h2o => ch3 + oh # Reaction 642 + rate-constant: {A: 3.236e+10, b: 0.89, Ea: 1211.04} +- equation: ch3oh + o2 => ch2oh + ho2 # Reaction 643 + rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.49001e+04} +- equation: ch2oh + ho2 => ch3oh + o2 # Reaction 644 + rate-constant: {A: 3.989e+05, b: 1.99, Ea: -4424.0} +- equation: nc3h7o2 + ch3o2 => nc3h7o + ch3o + o2 # Reaction 645 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: nc3h7o + ch3o + o2 => nc3h7o2 + ch3o2 # Reaction 646 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ic3h7o2 + ch3o2 => ic3h7o + ch3o + o2 # Reaction 647 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: ic3h7o + ch3o + o2 => ic3h7o2 + ch3o2 # Reaction 648 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc3h7o2 => c3h6ooh1-2 # Reaction 649 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c3h6ooh1-2 => nc3h7o2 # Reaction 650 + rate-constant: {A: 1.905e+12, b: -0.17, Ea: 1.76501e+04} +- equation: ic3h7o2 => c3h6ooh2-1 # Reaction 651 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2.94001e+04} +- equation: c3h6ooh2-1 => ic3h7o2 # Reaction 652 + rate-constant: {A: 1.7e+12, b: -0.54, Ea: 1.435994e+04} +- equation: ic3h7o2 + c2h5o2 => ic3h7o + c2h5o + o2 # Reaction 653 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: ic3h7o + c2h5o + o2 => ic3h7o2 + c2h5o2 # Reaction 654 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc3h7o2 + c2h5o2 => nc3h7o + c2h5o + o2 # Reaction 655 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: nc3h7o + c2h5o + o2 => nc3h7o2 + c2h5o2 # Reaction 656 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 ic3h7o2 => o2 + 2 ic3h7o # Reaction 657 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 ic3h7o => 2 ic3h7o2 # Reaction 658 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 nc3h7o2 => o2 + 2 nc3h7o # Reaction 659 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 nc3h7o => 2 nc3h7o2 # Reaction 660 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ic3h7o2 + nc3h7o2 => ic3h7o + nc3h7o + o2 # Reaction 661 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: ic3h7o + nc3h7o + o2 => ic3h7o2 + nc3h7o2 # Reaction 662 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ic3h7o2 + ch3 => ic3h7o + ch3o # Reaction 663 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + ch3o => ic3h7o2 + ch3 # Reaction 664 + rate-constant: {A: 1.533e+13, b: -0.13, Ea: 2.632003e+04} +- equation: ic3h7o2 + c2h5 => ic3h7o + c2h5o # Reaction 665 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + c2h5o => ic3h7o2 + c2h5 # Reaction 666 + rate-constant: {A: 3.389e+13, b: -0.1, Ea: 2.926004e+04} +- equation: ic3h7o2 + ic3h7 => 2 ic3h7o # Reaction 667 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 ic3h7o => ic3h7o2 + ic3h7 # Reaction 668 + rate-constant: {A: 5.531e+11, b: 0.45, Ea: 2.977008e+04} +- equation: ic3h7o2 + nc3h7 => ic3h7o + nc3h7o # Reaction 669 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + nc3h7o => ic3h7o2 + nc3h7 # Reaction 670 + rate-constant: {A: 8.901e+13, b: -0.22, Ea: 2.975e+04} +- equation: ic3h7o2 + c3h5-a => ic3h7o + c3h5o # Reaction 671 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + c3h5o => ic3h7o2 + c3h5-a # Reaction 672 + rate-constant: {A: 1.029e+12, b: 0.06, Ea: 1.503011e+04} +- equation: ic3h7o2 + c4h7 => ic3h7o + c4h7o # Reaction 673 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + c4h7o => ic3h7o2 + c4h7 # Reaction 674 + rate-constant: {A: 6.73e+06, b: 1.31, Ea: 4.446009e+04} +- equation: nc3h7o2 + ch3 => nc3h7o + ch3o # Reaction 675 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + ch3o => nc3h7o2 + ch3 # Reaction 676 + rate-constant: {A: 1.609e+13, b: 0.02, Ea: 2.613002e+04} +- equation: nc3h7o2 + c2h5 => nc3h7o + c2h5o # Reaction 677 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + c2h5o => nc3h7o2 + c2h5 # Reaction 678 + rate-constant: {A: 3.558e+13, b: 0.05, Ea: 2.907003e+04} +- equation: nc3h7o2 + ic3h7 => nc3h7o + ic3h7o # Reaction 679 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + ic3h7o => nc3h7o2 + ic3h7 # Reaction 680 + rate-constant: {A: 5.807e+11, b: 0.6, Ea: 2.958007e+04} +- equation: nc3h7o2 + nc3h7 => 2 nc3h7o # Reaction 681 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 nc3h7o => nc3h7o2 + nc3h7 # Reaction 682 + rate-constant: {A: 9.345e+13, b: -0.07, Ea: 2.955999e+04} +- equation: nc3h7o2 + c3h5-a => nc3h7o + c3h5o # Reaction 683 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + c3h5o => nc3h7o2 + c3h5-a # Reaction 684 + rate-constant: {A: 1.08e+12, b: 0.21, Ea: 1.484011e+04} +- equation: nc3h7o2 + c4h7 => nc3h7o + c4h7o # Reaction 685 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + c4h7o => nc3h7o2 + c4h7 # Reaction 686 + rate-constant: {A: 7.065e+06, b: 1.46, Ea: 4.427008e+04} +- equation: nc3h7o2 => nc3h7 + o2 # Reaction 687 + rate-constant: {A: 3.87e+18, b: -1.16, Ea: 3.608007e+04} +- equation: nc3h7 + o2 => nc3h7o2 # Reaction 688 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: ic3h7o2 => ic3h7 + o2 # Reaction 689 + rate-constant: {A: 4.212e+16, b: -0.34, Ea: 3.590989e+04} +- equation: ic3h7 + o2 => ic3h7o2 # Reaction 690 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: nc3h7 + ho2 => nc3h7o + oh # Reaction 691 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: nc3h7o + oh => nc3h7 + ho2 # Reaction 692 + rate-constant: {A: 1.767e+15, b: -0.44, Ea: 2.697992e+04} +- equation: ic3h7 + ho2 => ic3h7o + oh # Reaction 693 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ic3h7o + oh => ic3h7 + ho2 # Reaction 694 + rate-constant: {A: 1.098e+13, b: 0.23, Ea: 2.7e+04} +- equation: ch3o2 + nc3h7 => ch3o + nc3h7o # Reaction 695 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ch3o + nc3h7o => ch3o2 + nc3h7 # Reaction 696 + rate-constant: {A: 1.725e+17, b: -1.02, Ea: 3.173996e+04} +- equation: ch3o2 + ic3h7 => ch3o + ic3h7o # Reaction 697 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: ch3o + ic3h7o => ch3o2 + ic3h7 # Reaction 698 + rate-constant: {A: 1.072e+15, b: -0.35, Ea: 3.176004e+04} +- equation: ch3o2 + c3h8 => ch3o2h + nc3h7 # Reaction 699 + rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046009e+04} +- equation: ch3o2h + nc3h7 => ch3o2 + c3h8 # Reaction 700 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 6500.0} +- equation: ch3o2 + c3h8 => ch3o2h + ic3h7 # Reaction 701 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} +- equation: ch3o2h + ic3h7 => ch3o2 + c3h8 # Reaction 702 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 6500.0} +- equation: c4h7o => ch3cho + c2h3 # Reaction 703 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: ch3cho + c2h3 => c4h7o # Reaction 704 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 2.0e+04} +- equation: c4h7o => c2h3cho + ch3 # Reaction 705 + rate-constant: {A: 7.94e+14, b: 0.0, Ea: 1.9e+04} +- equation: c2h3cho + ch3 => c4h7o # Reaction 706 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 2.0e+04} +- equation: c4h7 + ho2 => c4h7o + oh # Reaction 707 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c4h7o + oh => c4h7 + ho2 # Reaction 708 + rate-constant: {A: 1.336e+08, b: 1.09, Ea: 4.169001e+04} +- equation: c4h7 + ch3o2 => c4h7o + ch3o # Reaction 709 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c4h7o + ch3o => c4h7 + ch3o2 # Reaction 710 + rate-constant: {A: 1.304e+10, b: 0.51, Ea: 4.645005e+04} +- equation: c4h7 + c2h5o2 => c4h7o + c2h5o # Reaction 711 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c4h7o + c2h5o => c4h7 + c2h5o2 # Reaction 712 + rate-constant: {A: 8.539e+06, b: 1.44, Ea: 4.428991e+04} +- equation: c4h8-1 + oh => nc3h7 + ch2o # Reaction 713 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: nc3h7 + ch2o => c4h8-1 + oh # Reaction 714 + rate-constant: {A: 1.62e+12, b: 0.0, Ea: 1.322992e+04} +- equation: c4h8-1 + o => c3h6 + ch2o # Reaction 715 + rate-constant: {A: 7.23e+05, b: 2.34, Ea: -1049.95} +- equation: c3h6 + ch2o => c4h8-1 + o # Reaction 716 + rate-constant: {A: 2.0e+05, b: 2.34, Ea: 8.028011e+04} +- equation: c4h8-1 + o => ch3cho + c2h4 # Reaction 717 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: ch3cho + c2h4 => c4h8-1 + o # Reaction 718 + rate-constant: {A: 2.07e+12, b: 0.0, Ea: 8.50999e+04} +- equation: c4h8-1 + o => ch3co + c2h5 # Reaction 719 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: ch3co + c2h5 => c4h8-1 + o # Reaction 720 + rate-constant: {A: 2.35e+12, b: 0.0, Ea: 3.81501e+04} +- equation: c4h8-1 + oh => ch3cho + c2h5 # Reaction 721 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: ch3cho + c2h5 => c4h8-1 + oh # Reaction 722 + rate-constant: {A: 9.33e+12, b: 0.0, Ea: 1.992997e+04} +- equation: c4h8-1 + oh => ch3co + c2h6 # Reaction 723 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 0.0} +- equation: ch3co + c2h6 => c4h8-1 + oh # Reaction 724 + rate-constant: {A: 9.83e+12, b: 0.0, Ea: 3.242997e+04} +- equation: c4h8-1 + o => c2h5cho + ch2 # Reaction 725 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: c2h5cho + ch2 => c4h8-1 + o # Reaction 726 + rate-constant: {A: 5.71e+09, b: 0.0, Ea: 1.1e+04} +- equation: c4h8-1 + o => c2h5co + ch3 # Reaction 727 + rate-constant: {A: 1.3e+13, b: 0.0, Ea: 849.9} +- equation: c2h5co + ch3 => c4h8-1 + o # Reaction 728 + rate-constant: {A: 4.8e+11, b: 0.0, Ea: 3.254995e+04} +- equation: c4h8-1 + oh => c2h5cho + ch3 # Reaction 729 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h5cho + ch3 => c4h8-1 + oh # Reaction 730 + rate-constant: {A: 4.95e+10, b: 0.0, Ea: 1.694001e+04} +- equation: c4h8-1 + oh => c2h5co + ch4 # Reaction 731 + rate-constant: {A: 5.0e+11, b: 0.0, Ea: 0.0} +- equation: c2h5co + ch4 => c4h8-1 + oh # Reaction 732 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 3.427008e+04} +- equation: c4h8-1 + ch3o2 => c4h7 + ch3o2h # Reaction 733 + rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49001e+04} +- equation: c4h7 + ch3o2h => c4h8-1 + ch3o2 # Reaction 734 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1.3e+04} +- equation: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 # Reaction 735 + rate-constant: {A: 8.094e+21, b: -1.94, Ea: 3.783007e+04} +- equation: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 # Reaction 736 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c4h8ooh1-3o2 => nc4ket13 + oh # Reaction 737 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.14001e+04} +- equation: nc4ket13 + oh => c4h8ooh1-3o2 # Reaction 738 + rate-constant: {A: 6.508e+04, b: 1.12, Ea: 4.439006e+04} +- equation: c4h8ooh1-2 => c4h8-1 + ho2 # Reaction 739 + rate-constant: {A: 2.207e+18, b: -1.94, Ea: 1.639006e+04} +- equation: c4h8-1 + ho2 => c4h8ooh1-2 # Reaction 740 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 7799.95} +- equation: c4h8ooh1-3 => c4h8o1-3 + oh # Reaction 741 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.525e+04} +- equation: c4h8o1-3 + oh => c4h8ooh1-3 # Reaction 742 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8ooh1-3 => oh + ch2o + c3h6 # Reaction 743 + rate-constant: {A: 6.637e+13, b: -0.16, Ea: 2.99001e+04} +- equation: oh + ch2o + c3h6 => c4h8ooh1-3 # Reaction 744 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + oh => ch2o + c3h5-a + h2o # Reaction 745 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c3h5-a + h2o => c4h8o1-3 + oh # Reaction 746 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + h => ch2o + c3h5-a + h2 # Reaction 747 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c3h5-a + h2 => c4h8o1-3 + h # Reaction 748 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + o => ch2o + c3h5-a + oh # Reaction 749 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + c3h5-a + oh => c4h8o1-3 + o # Reaction 750 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + ho2 => ch2o + c3h5-a + h2o2 # Reaction 751 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} +- equation: ch2o + c3h5-a + h2o2 => c4h8o1-3 + ho2 # Reaction 752 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + ch3o2 => ch2o + c3h5-a + ch3o2h # Reaction 753 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} +- equation: ch2o + c3h5-a + ch3o2h => c4h8o1-3 + ch3o2 # Reaction 754 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c4h8o1-3 + ch3 => ch2o + c3h5-a + ch4 # Reaction 755 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} +- equation: ch2o + c3h5-a + ch4 => c4h8o1-3 + ch3 # Reaction 756 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: pc4h9o2 => c4h8ooh1-2 # Reaction 757 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c4h8ooh1-2 => pc4h9o2 # Reaction 758 + rate-constant: {A: 5.175e+10, b: -0.23, Ea: 1.429995e+04} +- equation: pc4h9o2 => c4h8ooh1-3 # Reaction 759 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c4h8ooh1-3 => pc4h9o2 # Reaction 760 + rate-constant: {A: 1.744e+09, b: -0.05, Ea: 8186.9} +- equation: c2h5cho + ch3o2 => c2h5co + ch3o2h # Reaction 761 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192997e+04} +- equation: c2h5co + ch3o2h => c2h5cho + ch3o2 # Reaction 762 + rate-constant: {A: 2.358e+13, b: -0.51, Ea: 8983.03} +- equation: c2h5cho + c4h7 => c2h5co + c4h8-1 # Reaction 763 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: c2h5co + c4h8-1 => c2h5cho + c4h7 # Reaction 764 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.8e+04} +- equation: c2h5o2 => c2h4 + ho2 # Reaction 765 + rate-constant: {A: 3.37e+55, b: -13.42, Ea: 4.466993e+04} +- equation: c2h4 + ho2 => c2h5o2 # Reaction 766 + rate-constant: {A: 1.29e+50, b: -12.28, Ea: 2.129995e+04} +- equation: c2h4o2h => c2h5 + o2 # Reaction 767 + rate-constant: {A: 2.15e+37, b: -8.21, Ea: 2.802008e+04} +- equation: c2h5 + o2 => c2h4o2h # Reaction 768 + rate-constant: {A: 2.42e+35, b: -8.03, Ea: 8311.9} +- equation: c3h4-a + ho2 => c2h4 + co + oh # Reaction 769 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.4e+04} +- equation: c2h4 + co + oh => c3h4-a + ho2 # Reaction 770 + rate-constant: {A: 1.0, b: 0.0, Ea: 0.0} +- equation: c3h4-a + ho2 => c3h3 + h2o2 # Reaction 771 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 1.4e+04} +- equation: c3h3 + h2o2 => c3h4-a + ho2 # Reaction 772 + rate-constant: {A: 1.551e+16, b: -1.38, Ea: 4.4e+04} +- equation: ch3cho + oh => ch3 + hocho # Reaction 773 + rate-constant: {A: 3.0e+15, b: -1.08, Ea: 0.0} +- equation: ch3 + hocho => ch3cho + oh # Reaction 774 + rate-constant: {A: 5.35e+19, b: -1.68, Ea: 1.1979995e+05} +- equation: c3h5-t + o2 => c3h4-a + ho2 # Reaction 775 + rate-constant: {A: 1.89e+30, b: -5.59, Ea: 1.553991e+04} +- equation: c3h4-a + ho2 => c3h5-t + o2 # Reaction 776 + rate-constant: {A: 1.569e+31, b: -5.82, Ea: 2.660994e+04} +- equation: c3h6 + o2 => c3h5-a + ho2 # Reaction 777 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 3.99001e+04} +- equation: c3h5-a + ho2 => c3h6 + o2 # Reaction 778 + rate-constant: {A: 3.332e+10, b: 0.34, Ea: -555.93} +- equation: c3h6 + ch3 => c3h5-a + ch4 # Reaction 779 + rate-constant: {A: 2.21, b: 3.5, Ea: 5674.95} +- equation: c3h5-a + ch4 => c3h6 + ch3 # Reaction 780 + rate-constant: {A: 26.47, b: 3.51, Ea: 2.317997e+04} +- equation: c3h6 + ch3 => c3h5-s + ch4 # Reaction 781 + rate-constant: {A: 1.348, b: 3.5, Ea: 1.28499e+04} +- equation: c3h5-s + ch4 => c3h6 + ch3 # Reaction 782 + rate-constant: {A: 0.1048, b: 3.99, Ea: 6924.95} +- equation: c3h6 + ch3 => c3h5-t + ch4 # Reaction 783 + rate-constant: {A: 0.84, b: 3.5, Ea: 1.165989e+04} +- equation: c3h5-t + ch4 => c3h6 + ch3 # Reaction 784 + rate-constant: {A: 0.01496, b: 4.19, Ea: 7842.02} +- equation: c3h6 + c2h5 => c3h5-a + c2h6 # Reaction 785 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9799.95} +- equation: c3h5-a + c2h6 => c3h6 + c2h5 # Reaction 786 + rate-constant: {A: 5.369e+05, b: 1.33, Ea: 1.644001e+04} +- equation: c3h5-t => c2h2 + ch3 # Reaction 787 + rate-constant: {A: 2.163e+10, b: -8.31, Ea: 4.510994e+04} +- equation: c2h2 + ch3 => c3h5-t # Reaction 788 + rate-constant: {A: 1.61e+10, b: -8.58, Ea: 2.033007e+04} +- equation: c3h5-a + ho2 => c2h3 + ch2o + oh # Reaction 789 + rate-constant: {A: 1.0e-18, b: 0.0, Ea: 0.0} +- equation: c2h3 + ch2o + oh => c3h5-a + ho2 # Reaction 790 + rate-constant: {A: 1.0e-30, b: 0.0, Ea: 0.0} +- equation: c3h5-a + h => c3h4-a + h2 # Reaction 791 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: c3h4-a + h2 => c3h5-a + h # Reaction 792 + rate-constant: {A: 1.23e+13, b: 0.12, Ea: 4.722992e+04} +- equation: c3h5-a + ch3 => c3h4-a + ch4 # Reaction 793 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c3h4-a + ch4 => c3h5-a + ch3 # Reaction 794 + rate-constant: {A: 4.921e+12, b: 0.05, Ea: 4.778011e+04} +- equation: c3h5-a + c2h5 => c2h6 + c3h4-a # Reaction 795 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} +- equation: c2h6 + c3h4-a => c3h5-a + c2h5 # Reaction 796 + rate-constant: {A: 1.802e+12, b: 0.05, Ea: 4.033007e+04} +- equation: c3h5-a + c2h5 => c2h4 + c3h6 # Reaction 797 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} +- equation: c2h4 + c3h6 => c3h5-a + c2h5 # Reaction 798 + rate-constant: {A: 6.937e+16, b: -1.33, Ea: 5.279995e+04} +- equation: c3h5-a + c2h3 => c2h4 + c3h4-a # Reaction 799 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c2h4 + c3h4-a => c3h5-a + c2h3 # Reaction 800 + rate-constant: {A: 1.624e+13, b: 0.05, Ea: 4.819001e+04} +- equation: c3h4-a + c3h6 => 2 c3h5-a # Reaction 801 + rate-constant: {A: 8.391e+17, b: -1.29, Ea: 3.369001e+04} +- equation: 2 c3h5-a => c3h4-a + c3h6 # Reaction 802 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h5-a + o2 => c2h3cho + oh # Reaction 803 + rate-constant: {A: 2.47e+13, b: -0.44, Ea: 2.302008e+04} +- equation: c2h3cho + oh => c3h5-a + o2 # Reaction 804 + rate-constant: {A: 1.903e+14, b: -0.8, Ea: 7.488002e+04} +- equation: c3h5-s + o2 => ch3cho + hco # Reaction 805 + rate-constant: {A: 4.335e+12, b: 0.0, Ea: 0.0} +- equation: ch3cho + hco => c3h5-s + o2 # Reaction 806 + rate-constant: {A: 1.611e+17, b: -1.27, Ea: 9.653011e+04} +- equation: c3h5-s + h => c3h4-a + h2 # Reaction 807 + rate-constant: {A: 3.333e+12, b: 0.0, Ea: 0.0} +- equation: c3h4-a + h2 => c3h5-s + h # Reaction 808 + rate-constant: {A: 7.977e+12, b: 0.11, Ea: 6.885994e+04} +- equation: c3h5-s + ch3 => c3h4-a + ch4 # Reaction 809 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c3h4-a + ch4 => c3h5-s + ch3 # Reaction 810 + rate-constant: {A: 6.253e+12, b: 0.11, Ea: 6.934011e+04} +- equation: c3h5-t + o2 => ch3coch2 + o # Reaction 811 + rate-constant: {A: 3.81e+17, b: -1.36, Ea: 5580.07} +- equation: ch3coch2 + o => c3h5-t + o2 # Reaction 812 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.75e+04} +- equation: c3h5-t + h => c3h4-p + h2 # Reaction 813 + rate-constant: {A: 3.333e+12, b: 0.0, Ea: 0.0} +- equation: c3h4-p + h2 => c3h5-t + h # Reaction 814 + rate-constant: {A: 2.138e+16, b: -0.88, Ea: 7.104995e+04} +- equation: c3h5-t + ch3 => c3h4-p + ch4 # Reaction 815 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: c3h4-p + ch4 => c3h5-t + ch3 # Reaction 816 + rate-constant: {A: 1.676e+16, b: -0.88, Ea: 7.153011e+04} +- equation: c3h4-a + M => c3h3 + h + M # Reaction 817 + type: three-body + rate-constant: {A: 1.143e+17, b: 0.0, Ea: 7.0e+04} +- equation: c3h3 + h + M => c3h4-a + M # Reaction 818 + type: three-body + rate-constant: {A: 1.798e+15, b: -0.38, Ea: 1.060994e+04} +- equation: c3h4-a => c3h4-p # Reaction 819 + rate-constant: {A: 1.202e+15, b: 0.0, Ea: 9.24001e+04} +- equation: c3h4-p => c3h4-a # Reaction 820 + rate-constant: {A: 3.222e+18, b: -0.99, Ea: 9.659011e+04} +- equation: c3h4-a + o2 => c3h3 + ho2 # Reaction 821 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.915989e+04} +- equation: c3h3 + ho2 => c3h4-a + o2 # Reaction 822 + rate-constant: {A: 1.175e+11, b: 0.3, Ea: 38.0} +- equation: c3h4-a + ho2 => ch2co + ch2 + oh # Reaction 823 + rate-constant: {A: 4.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: ch2co + ch2 + oh => c3h4-a + ho2 # Reaction 824 + rate-constant: {A: 1.0, b: 0.0, Ea: 0.0} +- equation: c3h3 + h => c3h2 + h2 # Reaction 825 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c3h2 + h2 => c3h3 + h # Reaction 826 + rate-constant: {A: 3.853e+10, b: 0.38, Ea: 4599.9} +- equation: c3h4-a + oh => c3h3 + h2o # Reaction 827 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 1000.0} +- equation: c3h3 + h2o => c3h4-a + oh # Reaction 828 + rate-constant: {A: 7.003e+06, b: 1.97, Ea: 3.452008e+04} +- equation: c3h4-a + o => c2h4 + co # Reaction 829 + rate-constant: {A: 7.8e+12, b: 0.0, Ea: 1599.9} +- equation: c2h4 + co => c3h4-a + o # Reaction 830 + rate-constant: {A: 8.28e+13, b: -0.21, Ea: 1.2479995e+05} +- equation: c3h2 + oh => c2h2 + hco # Reaction 831 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h2 + hco => c3h2 + oh # Reaction 832 + rate-constant: {A: 2.907e+20, b: -1.39, Ea: 7.852008e+04} +- equation: c3h5-a => c3h4-a + h # Reaction 833 + rate-constant: {A: 6.663e+15, b: -0.43, Ea: 6.321989e+04} +- equation: c3h4-a + h => c3h5-a # Reaction 834 + rate-constant: {A: 2.4e+11, b: 0.69, Ea: 3006.93} +- equation: c3h5-t => c3h4-a + h # Reaction 835 + rate-constant: {A: 3.508e+14, b: -0.44, Ea: 4.089006e+04} +- equation: c3h4-a + h => c3h5-t # Reaction 836 + rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2000.0} +- equation: c3h4-a + h => c3h3 + h2 # Reaction 837 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 5000.0} +- equation: c3h3 + h2 => c3h4-a + h # Reaction 838 + rate-constant: {A: 3.235e+06, b: 1.97, Ea: 2.335994e+04} +- equation: c3h4-a + ch3 => c3h3 + ch4 # Reaction 839 + rate-constant: {A: 0.0367, b: 4.01, Ea: 6830.07} +- equation: c3h3 + ch4 => c3h4-a + ch3 # Reaction 840 + rate-constant: {A: 0.1551, b: 3.98, Ea: 2.566993e+04} +- equation: c3h4-a + c3h5-a => c3h3 + c3h6 # Reaction 841 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7700.05} +- equation: c3h3 + c3h6 => c3h4-a + c3h5-a # Reaction 842 + rate-constant: {A: 2.644e+19, b: -2.71, Ea: 4.214006e+04} +- equation: c3h4-a + c2h => c3h3 + c2h2 # Reaction 843 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c3h3 + c2h2 => c3h4-a + c2h # Reaction 844 + rate-constant: {A: 1.42e+16, b: -1.38, Ea: 5.382003e+04} +- equation: c3h4-p + M => c3h3 + h + M # Reaction 845 + type: three-body + rate-constant: {A: 1.143e+17, b: 0.0, Ea: 7.0e+04} +- equation: c3h3 + h + M => c3h4-p + M # Reaction 846 + type: three-body + rate-constant: {A: 6.708e+11, b: 0.61, Ea: 6419.93} +- equation: c3h4-p => c2h + ch3 # Reaction 847 + rate-constant: {A: 4.2e+16, b: 0.0, Ea: 1.0e+05} +- equation: c2h + ch3 => c3h4-p # Reaction 848 + rate-constant: {A: 1.018e+12, b: 0.61, Ea: -1599.9} +- equation: c3h4-p + o2 => c3h3 + ho2 # Reaction 849 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.15999e+04} +- equation: c3h3 + ho2 => c3h4-p + o2 # Reaction 850 + rate-constant: {A: 2.354e+11, b: 0.14, Ea: 77.92} +- equation: c3h4-p + ho2 => c2h4 + co + oh # Reaction 851 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: c2h4 + co + oh => c3h4-p + ho2 # Reaction 852 + rate-constant: {A: 1.0, b: 0.0, Ea: 0.0} +- equation: c3h4-p + oh => c3h3 + h2o # Reaction 853 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 1000.0} +- equation: c3h3 + h2o => c3h4-p + oh # Reaction 854 + rate-constant: {A: 2.805e+07, b: 1.81, Ea: 3.211998e+04} +- equation: c3h4-p + o => c3h3 + oh # Reaction 855 + rate-constant: {A: 7.65e+08, b: 1.5, Ea: 8599.9} +- equation: c3h3 + oh => c3h4-p + o # Reaction 856 + rate-constant: {A: 2.177e+08, b: 1.31, Ea: 2.246989e+04} +- equation: c3h4-p + o => c2h3 + hco # Reaction 857 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 2010.04} +- equation: c2h3 + hco => c3h4-p + o # Reaction 858 + rate-constant: {A: 2.548e+12, b: -0.39, Ea: 3.23499e+04} +- equation: c3h4-p + o => hcco + ch3 # Reaction 859 + rate-constant: {A: 9.6e+08, b: 1.0, Ea: 0.0} +- equation: hcco + ch3 => c3h4-p + o # Reaction 860 + rate-constant: {A: 1.643e+10, b: -0.2, Ea: 2.409011e+04} +- equation: c3h5-t => c3h4-p + h # Reaction 861 + rate-constant: {A: 1.075e+15, b: -0.6, Ea: 3.848996e+04} +- equation: c3h4-p + h => c3h5-t # Reaction 862 + rate-constant: {A: 6.5e+12, b: 0.0, Ea: 2000.0} +- equation: c3h5-s => c3h4-p + h # Reaction 863 + rate-constant: {A: 4.187e+15, b: -0.79, Ea: 3.747992e+04} +- equation: c3h4-p + h => c3h5-s # Reaction 864 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 3099.9} +- equation: c3h4-p + h => c3h3 + h2 # Reaction 865 + rate-constant: {A: 2.0e+07, b: 2.0, Ea: 5000.0} +- equation: c3h3 + h2 => c3h4-p + h # Reaction 866 + rate-constant: {A: 1.296e+07, b: 1.81, Ea: 2.096009e+04} +- equation: c3h4-p + ch3 => c3h3 + ch4 # Reaction 867 + rate-constant: {A: 1.5, b: 3.5, Ea: 5599.9} +- equation: c3h3 + ch4 => c3h4-p + ch3 # Reaction 868 + rate-constant: {A: 25.39, b: 3.31, Ea: 2.203991e+04} +- equation: c3h4-p + c2h => c3h3 + c2h2 # Reaction 869 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: c3h3 + c2h2 => c3h4-p + c2h # Reaction 870 + rate-constant: {A: 5.297e+11, b: -0.39, Ea: 4.963002e+04} +- equation: c3h4-p + c2h3 => c3h3 + c2h4 # Reaction 871 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7700.05} +- equation: c3h3 + c2h4 => c3h4-p + c2h3 # Reaction 872 + rate-constant: {A: 9.541e+11, b: -0.39, Ea: 5.245005e+04} +- equation: c3h4-p + c3h5-a => c3h3 + c3h6 # Reaction 873 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7700.05} +- equation: c3h3 + c3h6 => c3h4-p + c3h5-a # Reaction 874 + rate-constant: {A: 4.931e+16, b: -1.73, Ea: 3.795005e+04} +- equation: c3h3 + o => ch2o + c2h # Reaction 875 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2o + c2h => c3h3 + o # Reaction 876 + rate-constant: {A: 5.446e+14, b: 0.0, Ea: 3.160994e+04} +- equation: c3h3 + oh => c3h2 + h2o # Reaction 877 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c3h2 + h2o => c3h3 + oh # Reaction 878 + rate-constant: {A: 1.343e+15, b: 0.0, Ea: 1.567997e+04} +- equation: c3h3 + o2 => ch2co + hco # Reaction 879 + rate-constant: {A: 3.01e+10, b: 0.0, Ea: 2869.98} +- equation: ch2co + hco => c3h3 + o2 # Reaction 880 + rate-constant: {A: 4.881e+11, b: 0.0, Ea: 5.946989e+04} +- equation: c3h3 + ch3 => c2h5 + c2h # Reaction 881 + rate-constant: {A: 4.564e+17, b: -1.1, Ea: 4.872992e+04} +- equation: c2h5 + c2h => c3h3 + ch3 # Reaction 882 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: pc4h9o2 => pc4h9 + o2 # Reaction 883 + rate-constant: {A: 7.601e+18, b: -1.22, Ea: 3.584011e+04} +- equation: pc4h9 + o2 => pc4h9o2 # Reaction 884 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: c2h3o1,2 => ch3co # Reaction 885 + rate-constant: {A: 8.5e+14, b: 0.0, Ea: 1.4e+04} +- equation: ch3co => c2h3o1,2 # Reaction 886 + rate-constant: {A: 1.136e+10, b: 2.11, Ea: 3.352008e+04} +- equation: c2h3o1,2 => ch2cho # Reaction 887 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.4e+04} +- equation: ch2cho => c2h3o1,2 # Reaction 888 + rate-constant: {A: 1.233e+11, b: 1.71, Ea: 2.829995e+04} +- equation: ch2cho => ch2co + h # Reaction 889 + rate-constant: {A: 3.094e+15, b: -0.26, Ea: 5.082003e+04} +- equation: ch2co + h => ch2cho # Reaction 890 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.229995e+04} +- equation: ch2cho + o2 => ch2o + co + oh # Reaction 891 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4200.05} +- equation: ch2o + co + oh => ch2cho + o2 # Reaction 892 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc4ket13 => ch3cho + ch2cho + oh # Reaction 893 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: ch3cho + ch2cho + oh => nc4ket13 # Reaction 894 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c3h5-a + o2 => c3h4-a + ho2 # Reaction 895 + rate-constant: {A: 2.18e+21, b: -2.85, Ea: 3.076004e+04} +- equation: c3h4-a + ho2 => c3h5-a + o2 # Reaction 896 + rate-constant: {A: 2.69e+19, b: -2.4, Ea: 2.05e+04} +- equation: c3h5-a + o2 => ch2cho + ch2o # Reaction 897 + rate-constant: {A: 7.14e+15, b: -1.21, Ea: 2.104995e+04} +- equation: ch2cho + ch2o => c3h5-a + o2 # Reaction 898 + rate-constant: {A: 4.944e+16, b: -1.4, Ea: 8.861998e+04} +- equation: c3h5-a + o2 => c2h2 + ch2o + oh # Reaction 899 + rate-constant: {A: 9.72e+29, b: -5.71, Ea: 2.145005e+04} +- equation: c2h2 + ch2o + oh => c3h5-a + o2 # Reaction 900 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hcco + o2 => co2 + hco # Reaction 901 + rate-constant: {A: 2.4e+11, b: 0.0, Ea: -853.97} +- equation: co2 + hco => hcco + o2 # Reaction 902 + rate-constant: {A: 1.474e+14, b: 0.0, Ea: 1.335999e+05} +- equation: c3h6 + h => c3h5-s + h2 # Reaction 903 + rate-constant: {A: 8.04e+05, b: 2.5, Ea: 1.228011e+04} +- equation: c3h5-s + h2 => c3h6 + h # Reaction 904 + rate-constant: {A: 2393.0, b: 2.99, Ea: 5875.96} +- equation: ch2co + oh => ch2oh + co # Reaction 905 + rate-constant: {A: 3.73e+12, b: 0.0, Ea: -1012.91} +- equation: ch2oh + co => ch2co + oh # Reaction 906 + rate-constant: {A: 9.43e+06, b: 1.66, Ea: 2.748996e+04} +- equation: ch3 + o2 => ch2o + oh # Reaction 907 + rate-constant: {A: 7.47e+11, b: 0.0, Ea: 1.425e+04} +- equation: ch2o + oh => ch3 + o2 # Reaction 908 + rate-constant: {A: 7.778e+11, b: 0.0, Ea: 6.777008e+04} +- equation: c2h4 + h2 => 2 ch3 # Reaction 909 + rate-constant: {A: 3.767e+12, b: 0.83, Ea: 8.471009e+04} +- equation: 2 ch3 => c2h4 + h2 # Reaction 910 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.2e+04} +- equation: c3h5-t + o2 => ch2o + ch3co # Reaction 911 + rate-constant: {A: 3.71e+25, b: -3.96, Ea: 7043.02} +- equation: ch2o + ch3co => c3h5-t + o2 # Reaction 912 + rate-constant: {A: 1.872e+27, b: -4.43, Ea: 1.0120005e+05} +- equation: ic3h7 + oh => c3h6 + h2o # Reaction 913 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: c3h6 + h2o => ic3h7 + oh # Reaction 914 + rate-constant: {A: 2.985e+12, b: 0.57, Ea: 8.382003e+04} +- equation: ic3h7 + o => ch3coch3 + h # Reaction 915 + rate-constant: {A: 4.818e+13, b: 0.0, Ea: 0.0} +- equation: ch3coch3 + h => ic3h7 + o # Reaction 916 + rate-constant: {A: 1.293e+16, b: -0.19, Ea: 7.938002e+04} +- equation: ic3h7 + o => ch3cho + ch3 # Reaction 917 + rate-constant: {A: 4.818e+13, b: 0.0, Ea: 0.0} +- equation: ch3cho + ch3 => ic3h7 + o # Reaction 918 + rate-constant: {A: 1.279e+11, b: 0.8, Ea: 8.647992e+04} +- equation: c3h6 + h => c3h5-t + h2 # Reaction 919 + rate-constant: {A: 4.05e+05, b: 2.5, Ea: 9793.98} +- equation: c3h5-t + h2 => c3h6 + h # Reaction 920 + rate-constant: {A: 276.1, b: 3.19, Ea: 5500.0} +- equation: c3h6 => c3h5-t + h # Reaction 921 + rate-constant: {A: 5.62e+71, b: -16.58, Ea: 1.3929995e+05} +- equation: c3h5-t + h => c3h6 # Reaction 922 + rate-constant: {A: 2.032e+64, b: -14.89, Ea: 2.754995e+04} +- equation: nc3h7cho + o2 => nc3h7co + ho2 # Reaction 923 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: nc3h7co + ho2 => nc3h7cho + o2 # Reaction 924 + rate-constant: {A: 1.0e+07, b: 0.5, Ea: 4000.0} +- equation: nc3h7cho + oh => nc3h7co + h2o # Reaction 925 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: nc3h7co + h2o => nc3h7cho + oh # Reaction 926 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 3.7e+04} +- equation: nc3h7cho + h => nc3h7co + h2 # Reaction 927 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: nc3h7co + h2 => nc3h7cho + h # Reaction 928 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 2.4e+04} +- equation: nc3h7cho + o => nc3h7co + oh # Reaction 929 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: nc3h7co + oh => nc3h7cho + o # Reaction 930 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: nc3h7cho + ho2 => nc3h7co + h2o2 # Reaction 931 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: nc3h7co + h2o2 => nc3h7cho + ho2 # Reaction 932 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} +- equation: nc3h7cho + ch3 => nc3h7co + ch4 # Reaction 933 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: nc3h7co + ch4 => nc3h7cho + ch3 # Reaction 934 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 2.8e+04} +- equation: nc3h7cho + ch3o => nc3h7co + ch3oh # Reaction 935 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: nc3h7co + ch3oh => nc3h7cho + ch3o # Reaction 936 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 1.8e+04} +- equation: nc3h7cho + ch3o2 => nc3h7co + ch3o2h # Reaction 937 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: nc3h7co + ch3o2h => nc3h7cho + ch3o2 # Reaction 938 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.0e+04} +- equation: nc3h7cho + oh => c3h6cho-2 + h2o # Reaction 939 + rate-constant: {A: 4.67e+07, b: 1.61, Ea: -34.89} +- equation: c3h6cho-2 + h2o => nc3h7cho + oh # Reaction 940 + rate-constant: {A: 8.057e+05, b: 1.91, Ea: 2.194001e+04} +- equation: nc3h7cho + ho2 => c3h6cho-2 + h2o2 # Reaction 941 + rate-constant: {A: 1.475e+04, b: 2.6, Ea: 1.390989e+04} +- equation: c3h6cho-2 + h2o2 => nc3h7cho + ho2 # Reaction 942 + rate-constant: {A: 1511.0, b: 2.57, Ea: 4424.0} +- equation: nc3h7cho + ch3o2 => c3h6cho-2 + ch3o2h # Reaction 943 + rate-constant: {A: 9630.0, b: 2.6, Ea: 1.390989e+04} +- equation: c3h6cho-2 + ch3o2h => nc3h7cho + ch3o2 # Reaction 944 + rate-constant: {A: 4053.0, b: 2.4, Ea: 3704.11} +- equation: nc3h7co => nc3h7 + co # Reaction 945 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: nc3h7 + co => nc3h7co # Reaction 946 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: ch3chco + oh => c2h5 + co2 # Reaction 947 + rate-constant: {A: 1.73e+12, b: 0.0, Ea: -1010.04} +- equation: c2h5 + co2 => ch3chco + oh # Reaction 948 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch3chco + h => c2h5 + co # Reaction 949 + rate-constant: {A: 4.4e+12, b: 0.0, Ea: 1458.89} +- equation: c2h5 + co => ch3chco + h # Reaction 950 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch3chco + o => ch3cho + co # Reaction 951 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: -436.9} +- equation: ch3cho + co => ch3chco + o # Reaction 952 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch2ch2coch3 => c2h4 + ch3co # Reaction 953 + rate-constant: {A: 5.97e+12, b: 0.0, Ea: 2.072992e+04} +- equation: c2h4 + ch3co => ch2ch2coch3 # Reaction 954 + rate-constant: {A: 2.11e+11, b: 0.0, Ea: 7349.9} +- equation: c2h5coch2 => ch2co + c2h5 # Reaction 955 + rate-constant: {A: 1.57e+13, b: 0.0, Ea: 3.0e+04} +- equation: ch2co + c2h5 => c2h5coch2 # Reaction 956 + rate-constant: {A: 2.11e+11, b: 0.0, Ea: 7349.9} +- equation: c3h6cho-2 => c3h6 + hco # Reaction 957 + rate-constant: {A: 8.249e+12, b: -0.18, Ea: 2.19001e+04} +- equation: c3h6 + hco => c3h6cho-2 # Reaction 958 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} +- equation: c2h5coc2h4p => c2h5co + c2h4 # Reaction 959 + rate-constant: {A: 1.548e+17, b: -1.46, Ea: 2.784011e+04} +- equation: c2h5co + c2h4 => c2h5coc2h4p # Reaction 960 + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 9599.9} +- equation: nc3h7coch2 => nc3h7 + ch2co # Reaction 961 + rate-constant: {A: 1.226e+18, b: -1.4, Ea: 4.345005e+04} +- equation: nc3h7 + ch2co => nc3h7coch2 # Reaction 962 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.15999e+04} +- equation: nc4h9cho + o2 => nc4h9co + ho2 # Reaction 963 + rate-constant: {A: 2.0e+13, b: 0.5, Ea: 4.220005e+04} +- equation: nc4h9co + ho2 => nc4h9cho + o2 # Reaction 964 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 4.0e+04} +- equation: nc4h9cho + oh => nc4h9co + h2o # Reaction 965 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: nc4h9co + h2o => nc4h9cho + oh # Reaction 966 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 3.7e+04} +- equation: nc4h9cho + h => nc4h9co + h2 # Reaction 967 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4200.05} +- equation: nc4h9co + h2 => nc4h9cho + h # Reaction 968 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 2.4e+04} +- equation: nc4h9cho + o => nc4h9co + oh # Reaction 969 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1789.91} +- equation: nc4h9co + oh => nc4h9cho + o # Reaction 970 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.9e+04} +- equation: nc4h9cho + ho2 => nc4h9co + h2o2 # Reaction 971 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.35999e+04} +- equation: nc4h9co + h2o2 => nc4h9cho + ho2 # Reaction 972 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} +- equation: nc4h9cho + ch3 => nc4h9co + ch4 # Reaction 973 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.01} +- equation: nc4h9co + ch4 => nc4h9cho + ch3 # Reaction 974 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 2.8e+04} +- equation: nc4h9cho + ch3o => nc4h9co + ch3oh # Reaction 975 + rate-constant: {A: 1.15e+11, b: 0.0, Ea: 1280.11} +- equation: nc4h9co + ch3oh => nc4h9cho + ch3o # Reaction 976 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 1.8e+04} +- equation: nc4h9cho + ch3o2 => nc4h9co + ch3o2h # Reaction 977 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9500.0} +- equation: nc4h9co + ch3o2h => nc4h9cho + ch3o2 # Reaction 978 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.0e+04} +- equation: nc4h9co => pc4h9 + co # Reaction 979 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9599.9} +- equation: pc4h9 + co => nc4h9co # Reaction 980 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} +- equation: hoch2o => ch2o + oh # Reaction 981 + rate-constant: {A: 8.545e+13, b: -0.1, Ea: 1.753011e+04} +- equation: ch2o + oh => hoch2o # Reaction 982 + rate-constant: {A: 2.6e+12, b: 0.0, Ea: -614.01} +- equation: hoch2o => hocho + h # Reaction 983 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.49001e+04} +- equation: hocho + h => hoch2o # Reaction 984 + rate-constant: {A: 5.917e+11, b: 0.64, Ea: 1.229995e+04} +- equation: hocho + M => co + h2o + M # Reaction 985 + type: three-body + efficiencies: {oh: 0.0, h: 0.0} + rate-constant: {A: 2.3e+13, b: 0.0, Ea: 5.0e+04} +- equation: co + h2o + M => hocho + M # Reaction 986 + type: three-body + rate-constant: {A: 1.422e+10, b: 0.46, Ea: 4.684011e+04} +- equation: hocho + M => co2 + h2 + M # Reaction 987 + type: three-body + efficiencies: {h: 0.0} + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 5.7e+04} +- equation: co2 + h2 + M => hocho + M # Reaction 988 + type: three-body + rate-constant: {A: 2.399e+14, b: 0.46, Ea: 6.102008e+04} +- equation: hocho => hco + oh # Reaction 989 + rate-constant: {A: 4.593e+18, b: -0.46, Ea: 1.0829995e+05} +- equation: hco + oh => hocho # Reaction 990 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: hocho + oh => h2o + co2 + h # Reaction 991 + rate-constant: {A: 2.62e+06, b: 2.06, Ea: 916.11} +- equation: h2o + co2 + h => hocho + oh # Reaction 992 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + oh => h2o + co + oh # Reaction 993 + rate-constant: {A: 1.85e+07, b: 1.51, Ea: -962.0} +- equation: h2o + co + oh => hocho + oh # Reaction 994 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + h => h2 + co2 + h # Reaction 995 + rate-constant: {A: 4.24e+06, b: 2.1, Ea: 4868.07} +- equation: h2 + co2 + h => hocho + h # Reaction 996 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + h => h2 + co + oh # Reaction 997 + rate-constant: {A: 6.03e+13, b: -0.35, Ea: 2988.05} +- equation: h2 + co + oh => hocho + h # Reaction 998 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + ch3 => ch4 + co + oh # Reaction 999 + rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.05} +- equation: ch4 + co + oh => hocho + ch3 # Reaction 1000 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + ho2 => h2o2 + co + oh # Reaction 1001 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.191993e+04} +- equation: h2o2 + co + oh => hocho + ho2 # Reaction 1002 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: hocho + o => co + 2 oh # Reaction 1003 + rate-constant: {A: 1.77e+18, b: -1.9, Ea: 2974.9} +- equation: co + 2 oh => hocho + o # Reaction 1004 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch2(s) + M => ch2 + M # Reaction 1005 + type: three-body + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2 + M => ch2(s) + M # Reaction 1006 + type: three-body + rate-constant: {A: 7.161e+15, b: -0.89, Ea: 1.142997e+04} +- equation: ch2(s) + ch4 => 2 ch3 # Reaction 1007 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: 2 ch3 => ch2(s) + ch4 # Reaction 1008 + rate-constant: {A: 5.429e+15, b: -0.89, Ea: 1.56501e+04} +- equation: ch2(s) + c2h6 => ch3 + c2h5 # Reaction 1009 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} +- equation: ch3 + c2h5 => ch2(s) + c2h6 # Reaction 1010 + rate-constant: {A: 1.041e+14, b: -0.33, Ea: 1.982003e+04} +- equation: ch2(s) + o2 => co + oh + h # Reaction 1011 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: co + oh + h => ch2(s) + o2 # Reaction 1012 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch2(s) + h2 => ch3 + h # Reaction 1013 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: ch3 + h => ch2(s) + h2 # Reaction 1014 + rate-constant: {A: 2.482e+17, b: -0.89, Ea: 1.613002e+04} +- equation: ch2(s) + h => ch + h2 # Reaction 1015 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: ch + h2 => ch2(s) + h # Reaction 1016 + rate-constant: {A: 1.509e+16, b: -0.89, Ea: 1.441993e+04} +- equation: ch2(s) + o => co + 2 h # Reaction 1017 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: co + 2 h => ch2(s) + o # Reaction 1018 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: ch2(s) + oh => ch2o + h # Reaction 1019 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: ch2o + h => ch2(s) + oh # Reaction 1020 + rate-constant: {A: 3.194e+18, b: -0.89, Ea: 8.785994e+04} +- equation: ch2(s) + co2 => ch2o + co # Reaction 1021 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: ch2o + co => ch2(s) + co2 # Reaction 1022 + rate-constant: {A: 2.852e+15, b: -0.89, Ea: 6.552008e+04} +- equation: ch2(s) + ch3 => c2h4 + h # Reaction 1023 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c2h4 + h => ch2(s) + ch3 # Reaction 1024 + rate-constant: {A: 2.671e+15, b: -0.06, Ea: 6.884011e+04} +- equation: ch2(s) + ch2co => c2h4 + co # Reaction 1025 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} +- equation: c2h4 + co => ch2(s) + ch2co # Reaction 1026 + rate-constant: {A: 4.596e+15, b: -0.06, Ea: 1.055999e+05} +- equation: c6h13-1 + o2 => c6h12-1 + ho2 # Reaction 1027 + rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3000.0} +- equation: c6h12-1 + ho2 => c6h13-1 + o2 # Reaction 1028 + rate-constant: {A: 2.0e-19, b: 0.0, Ea: 1.75e+04} +- equation: c6h13-1 => c2h4 + pc4h9 # Reaction 1029 + rate-constant: {A: 5.446e+17, b: -1.29, Ea: 2.958007e+04} +- equation: c2h4 + pc4h9 => c6h13-1 # Reaction 1030 + rate-constant: {A: 3.3e+11, b: 0.0, Ea: 7200.05} +- equation: c6h13-1 => c6h12-1 + h # Reaction 1031 + rate-constant: {A: 2.091e+16, b: -0.89, Ea: 3.795005e+04} +- equation: c6h12-1 + h => c6h13-1 # Reaction 1032 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c6h12-1 + oh => c6h11 + h2o # Reaction 1033 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 1229.92} +- equation: c6h11 + h2o => c6h12-1 + oh # Reaction 1034 + rate-constant: {A: 9.764e+14, b: -0.13, Ea: 3.926004e+04} +- equation: c6h12-1 + h => c6h11 + h2 # Reaction 1035 + rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3900.1} +- equation: c6h11 + h2 => c6h12-1 + h # Reaction 1036 + rate-constant: {A: 2.781e+14, b: -0.13, Ea: 2.677008e+04} +- equation: c6h12-1 + ch3 => c6h11 + ch4 # Reaction 1037 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7299.95} +- equation: c6h11 + ch4 => c6h12-1 + ch3 # Reaction 1038 + rate-constant: {A: 1.964e+14, b: -0.13, Ea: 3.06501e+04} +- equation: c6h12-1 + o => c6h11 + oh # Reaction 1039 + rate-constant: {A: 2.12e+11, b: 0.13, Ea: 9125.0} +- equation: c6h11 + oh => c6h12-1 + o # Reaction 1040 + rate-constant: {A: 7.0e+11, b: 0.0, Ea: 2.99001e+04} +- equation: c6h12-1 + oh => c5h11-1 + ch2o # Reaction 1041 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: c5h11-1 + ch2o => c6h12-1 + oh # Reaction 1042 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c6h12-1 + o => c5h11-1 + hco # Reaction 1043 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: c5h11-1 + hco => c6h12-1 + o # Reaction 1044 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c6h11 => c3h6 + c3h5-a # Reaction 1045 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.5e+04} +- equation: c3h6 + c3h5-a => c6h11 # Reaction 1046 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 1.7e+04} +- equation: c6h11 => c4h8-1 + c2h3 # Reaction 1047 + rate-constant: {A: 2.5e-17, b: 0.0, Ea: 4.5e+04} +- equation: c4h8-1 + c2h3 => c6h11 # Reaction 1048 + rate-constant: {A: 1.5e-20, b: 0.0, Ea: 7400.1} +- equation: c6h11 => c4h7 + c2h4 # Reaction 1049 + rate-constant: {A: 2.5e-17, b: 0.0, Ea: 4.5e+04} +- equation: c4h7 + c2h4 => c6h11 # Reaction 1050 + rate-constant: {A: 1.5e-20, b: 0.0, Ea: 7400.1} +- equation: c6h12-1 => nc3h7 + c3h5-a # Reaction 1051 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: nc3h7 + c3h5-a => c6h12-1 # Reaction 1052 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: nc7h16 => h + c7h15-1 # Reaction 1053 + rate-constant: {A: 1.34e+88, b: -21.17, Ea: 1.4279995e+05} +- equation: h + c7h15-1 => nc7h16 # Reaction 1054 + rate-constant: {A: 3.374e+82, b: -20.22, Ea: 3.960994e+04} +- equation: nc7h16 => h + c7h15-2 # Reaction 1055 + rate-constant: {A: 6.5e+87, b: -21.01, Ea: 1.395e+05} +- equation: h + c7h15-2 => nc7h16 # Reaction 1056 + rate-constant: {A: 5.207e+80, b: -19.67, Ea: 3.889006e+04} +- equation: nc7h16 => h + c7h15-3 # Reaction 1057 + rate-constant: {A: 6.5e+87, b: -21.01, Ea: 1.395e+05} +- equation: h + c7h15-3 => nc7h16 # Reaction 1058 + rate-constant: {A: 5.207e+80, b: -19.67, Ea: 3.889006e+04} +- equation: nc7h16 => h + c7h15-4 # Reaction 1059 + rate-constant: {A: 3.25e+87, b: -21.01, Ea: 1.395e+05} +- equation: h + c7h15-4 => nc7h16 # Reaction 1060 + rate-constant: {A: 5.187e+80, b: -19.67, Ea: 3.889006e+04} +- equation: nc7h16 => c6h13-1 + ch3 # Reaction 1061 + rate-constant: {A: 2.925e+73, b: -16.61, Ea: 1.189001e+05} +- equation: c6h13-1 + ch3 => nc7h16 # Reaction 1062 + rate-constant: {A: 8.348e+66, b: -15.75, Ea: 3.183007e+04} +- equation: nc7h16 => c5h11-1 + c2h5 # Reaction 1063 + rate-constant: {A: 8.1e+77, b: -17.62, Ea: 1.204001e+05} +- equation: c5h11-1 + c2h5 => nc7h16 # Reaction 1064 + rate-constant: {A: 8.297e+67, b: -16.05, Ea: 3.23499e+04} +- equation: nc7h16 => pc4h9 + nc3h7 # Reaction 1065 + rate-constant: {A: 1.415e+78, b: -17.71, Ea: 1.2070005e+05} +- equation: pc4h9 + nc3h7 => nc7h16 # Reaction 1066 + rate-constant: {A: 1.363e+68, b: -16.11, Ea: 3.246009e+04} +- equation: nc7h16 + h => c7h15-1 + h2 # Reaction 1067 + rate-constant: {A: 1.88e+05, b: 2.75, Ea: 6280.11} +- equation: c7h15-1 + h2 => nc7h16 + h # Reaction 1068 + rate-constant: {A: 8926.0, b: 2.7, Ea: 1.054995e+04} +- equation: nc7h16 + h => c7h15-2 + h2 # Reaction 1069 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.08} +- equation: c7h15-2 + h2 => nc7h16 + h # Reaction 1070 + rate-constant: {A: 3928.0, b: 2.74, Ea: 1.126004e+04} +- equation: nc7h16 + h => c7h15-3 + h2 # Reaction 1071 + rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.08} +- equation: c7h15-3 + h2 => nc7h16 + h # Reaction 1072 + rate-constant: {A: 3928.0, b: 2.74, Ea: 1.126004e+04} +- equation: nc7h16 + h => c7h15-4 + h2 # Reaction 1073 + rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.08} +- equation: c7h15-4 + h2 => nc7h16 + h # Reaction 1074 + rate-constant: {A: 3913.0, b: 2.74, Ea: 1.126004e+04} +- equation: nc7h16 + o => c7h15-1 + oh # Reaction 1075 + rate-constant: {A: 1.93e+05, b: 2.68, Ea: 3716.06} +- equation: c7h15-1 + oh => nc7h16 + o # Reaction 1076 + rate-constant: {A: 4025.0, b: 2.63, Ea: 5892.93} +- equation: nc7h16 + o => c7h15-2 + oh # Reaction 1077 + rate-constant: {A: 9.54e+04, b: 2.71, Ea: 2106.12} +- equation: c7h15-2 + oh => nc7h16 + o # Reaction 1078 + rate-constant: {A: 63.3, b: 3.05, Ea: 6798.04} +- equation: nc7h16 + o => c7h15-3 + oh # Reaction 1079 + rate-constant: {A: 9.54e+04, b: 2.71, Ea: 2106.12} +- equation: c7h15-3 + oh => nc7h16 + o # Reaction 1080 + rate-constant: {A: 63.3, b: 3.05, Ea: 6798.04} +- equation: nc7h16 + o => c7h15-4 + oh # Reaction 1081 + rate-constant: {A: 4.77e+04, b: 2.71, Ea: 2106.12} +- equation: c7h15-4 + oh => nc7h16 + o # Reaction 1082 + rate-constant: {A: 63.06, b: 3.05, Ea: 6798.04} +- equation: nc7h16 + oh => c7h15-1 + h2o # Reaction 1083 + rate-constant: {A: 1.05e+10, b: 0.97, Ea: 1590.11} +- equation: c7h15-1 + h2o => nc7h16 + oh # Reaction 1084 + rate-constant: {A: 1.5e+10, b: 1.05, Ea: 2.333007e+04} +- equation: nc7h16 + oh => c7h15-2 + h2o # Reaction 1085 + rate-constant: {A: 9.4e+07, b: 1.61, Ea: -34.89} +- equation: c7h15-2 + h2o => nc7h16 + oh # Reaction 1086 + rate-constant: {A: 6.148e+05, b: 1.95, Ea: 2.190989e+04} +- equation: nc7h16 + oh => c7h15-3 + h2o # Reaction 1087 + rate-constant: {A: 9.4e+07, b: 1.61, Ea: -34.89} +- equation: c7h15-3 + h2o => nc7h16 + oh # Reaction 1088 + rate-constant: {A: 6.148e+05, b: 1.95, Ea: 2.190989e+04} +- equation: nc7h16 + oh => c7h15-4 + h2o # Reaction 1089 + rate-constant: {A: 4.7e+07, b: 1.61, Ea: -34.89} +- equation: c7h15-4 + h2o => nc7h16 + oh # Reaction 1090 + rate-constant: {A: 6.125e+05, b: 1.95, Ea: 2.190989e+04} +- equation: nc7h16 + ho2 => c7h15-1 + h2o2 # Reaction 1091 + rate-constant: {A: 1.68e+13, b: 0.0, Ea: 2.044001e+04} +- equation: c7h15-1 + h2o2 => nc7h16 + ho2 # Reaction 1092 + rate-constant: {A: 2.05e+13, b: -0.38, Ea: 8398.9} +- equation: nc7h16 + ho2 => c7h15-2 + h2o2 # Reaction 1093 + rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.769001e+04} +- equation: c7h15-2 + h2o2 => nc7h16 + ho2 # Reaction 1094 + rate-constant: {A: 4.348e+11, b: 0.01, Ea: 8164.91} +- equation: nc7h16 + ho2 => c7h15-3 + h2o2 # Reaction 1095 + rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.769001e+04} +- equation: c7h15-3 + h2o2 => nc7h16 + ho2 # Reaction 1096 + rate-constant: {A: 4.348e+11, b: 0.01, Ea: 8164.91} +- equation: nc7h16 + ho2 => c7h15-4 + h2o2 # Reaction 1097 + rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.769001e+04} +- equation: c7h15-4 + h2o2 => nc7h16 + ho2 # Reaction 1098 + rate-constant: {A: 4.332e+11, b: 0.01, Ea: 8164.91} +- equation: nc7h16 + ch3 => c7h15-1 + ch4 # Reaction 1099 + rate-constant: {A: 0.904, b: 3.65, Ea: 7153.92} +- equation: c7h15-1 + ch4 => nc7h16 + ch3 # Reaction 1100 + rate-constant: {A: 1.121, b: 3.6, Ea: 1.190989e+04} +- equation: nc7h16 + ch3 => c7h15-2 + ch4 # Reaction 1101 + rate-constant: {A: 5.41e+04, b: 2.26, Ea: 7287.05} +- equation: c7h15-2 + ch4 => nc7h16 + ch3 # Reaction 1102 + rate-constant: {A: 2135.0, b: 2.6, Ea: 1.454995e+04} +- equation: nc7h16 + ch3 => c7h15-3 + ch4 # Reaction 1103 + rate-constant: {A: 5.41e+04, b: 2.26, Ea: 7287.05} +- equation: c7h15-3 + ch4 => nc7h16 + ch3 # Reaction 1104 + rate-constant: {A: 2135.0, b: 2.6, Ea: 1.454995e+04} +- equation: nc7h16 + ch3 => c7h15-4 + ch4 # Reaction 1105 + rate-constant: {A: 2.705e+04, b: 2.26, Ea: 7287.05} +- equation: c7h15-4 + ch4 => nc7h16 + ch3 # Reaction 1106 + rate-constant: {A: 2127.0, b: 2.6, Ea: 1.454995e+04} +- equation: nc7h16 + o2 => c7h15-1 + ho2 # Reaction 1107 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 5.279995e+04} +- equation: c7h15-1 + ho2 => nc7h16 + o2 # Reaction 1108 + rate-constant: {A: 5.175e+10, b: 0.28, Ea: -406.07} +- equation: nc7h16 + o2 => c7h15-2 + ho2 # Reaction 1109 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.01501e+04} +- equation: c7h15-2 + ho2 => nc7h16 + o2 # Reaction 1110 + rate-constant: {A: 1.098e+09, b: 0.67, Ea: -541.11} +- equation: nc7h16 + o2 => c7h15-3 + ho2 # Reaction 1111 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.01501e+04} +- equation: c7h15-3 + ho2 => nc7h16 + o2 # Reaction 1112 + rate-constant: {A: 1.098e+09, b: 0.67, Ea: -541.11} +- equation: nc7h16 + o2 => c7h15-4 + ho2 # Reaction 1113 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.01501e+04} +- equation: c7h15-4 + ho2 => nc7h16 + o2 # Reaction 1114 + rate-constant: {A: 1.094e+09, b: 0.67, Ea: -541.11} +- equation: nc7h16 + c2h5 => c7h15-1 + c2h6 # Reaction 1115 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34001e+04} +- equation: c7h15-1 + c2h6 => nc7h16 + c2h5 # Reaction 1116 + rate-constant: {A: 3.2e+11, b: 0.0, Ea: 1.229995e+04} +- equation: nc7h16 + c2h5 => c7h15-2 + c2h6 # Reaction 1117 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-2 + c2h6 => nc7h16 + c2h5 # Reaction 1118 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29001e+04} +- equation: nc7h16 + c2h5 => c7h15-3 + c2h6 # Reaction 1119 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-3 + c2h6 => nc7h16 + c2h5 # Reaction 1120 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29001e+04} +- equation: nc7h16 + c2h5 => c7h15-4 + c2h6 # Reaction 1121 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-4 + c2h6 => nc7h16 + c2h5 # Reaction 1122 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29001e+04} +- equation: nc7h16 + ch3o => c7h15-1 + ch3oh # Reaction 1123 + rate-constant: {A: 3.16e+11, b: 0.0, Ea: 7000.0} +- equation: c7h15-1 + ch3oh => nc7h16 + ch3o # Reaction 1124 + rate-constant: {A: 1.2e+10, b: 0.0, Ea: 9200.05} +- equation: nc7h16 + ch3o => c7h15-2 + ch3oh # Reaction 1125 + rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} +- equation: c7h15-2 + ch3oh => nc7h16 + ch3o # Reaction 1126 + rate-constant: {A: 8.9e+09, b: 0.0, Ea: 7200.05} +- equation: nc7h16 + ch3o => c7h15-3 + ch3oh # Reaction 1127 + rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} +- equation: c7h15-3 + ch3oh => nc7h16 + ch3o # Reaction 1128 + rate-constant: {A: 8.9e+09, b: 0.0, Ea: 7200.05} +- equation: nc7h16 + ch3o => c7h15-4 + ch3oh # Reaction 1129 + rate-constant: {A: 1.095e+11, b: 0.0, Ea: 5000.0} +- equation: c7h15-4 + ch3oh => nc7h16 + ch3o # Reaction 1130 + rate-constant: {A: 8.9e+09, b: 0.0, Ea: 7200.05} +- equation: nc7h16 + c2h3 => c7h15-1 + c2h4 # Reaction 1131 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} +- equation: c7h15-1 + c2h4 => nc7h16 + c2h3 # Reaction 1132 + rate-constant: {A: 2.57e+12, b: 0.0, Ea: 2.54001e+04} +- equation: nc7h16 + c2h3 => c7h15-2 + c2h4 # Reaction 1133 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: c7h15-2 + c2h4 => nc7h16 + c2h3 # Reaction 1134 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.420005e+04} +- equation: nc7h16 + c2h3 => c7h15-3 + c2h4 # Reaction 1135 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: c7h15-3 + c2h4 => nc7h16 + c2h3 # Reaction 1136 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.420005e+04} +- equation: nc7h16 + c2h3 => c7h15-4 + c2h4 # Reaction 1137 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.679995e+04} +- equation: c7h15-4 + c2h4 => nc7h16 + c2h3 # Reaction 1138 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.420005e+04} +- equation: nc7h16 + ch3o2 => c7h15-1 + ch3o2h # Reaction 1139 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.042997e+04} +- equation: c7h15-1 + ch3o2h => nc7h16 + ch3o2 # Reaction 1140 + rate-constant: {A: 3.6e+12, b: 0.0, Ea: 9799.95} +- equation: nc7h16 + ch3o2 => c7h15-2 + ch3o2h # Reaction 1141 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-2 + ch3o2h => nc7h16 + ch3o2 # Reaction 1142 + rate-constant: {A: 2.376e+11, b: 0.0, Ea: 3700.05} +- equation: nc7h16 + ch3o2 => c7h15-3 + ch3o2h # Reaction 1143 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-3 + ch3o2h => nc7h16 + ch3o2 # Reaction 1144 + rate-constant: {A: 2.376e+11, b: 0.0, Ea: 3700.05} +- equation: nc7h16 + ch3o2 => c7h15-4 + ch3o2h # Reaction 1145 + rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-4 + ch3o2h => nc7h16 + ch3o2 # Reaction 1146 + rate-constant: {A: 2.376e+11, b: 0.0, Ea: 3700.05} +- equation: nc7h16 + c7h15o2-1 => c7h15-1 + c7h15o2h-1 # Reaction 1147 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.042997e+04} +- equation: c7h15-1 + c7h15o2h-1 => nc7h16 + c7h15o2-1 # Reaction 1148 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-2 => c7h15-1 + c7h15o2h-2 # Reaction 1149 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.042997e+04} +- equation: c7h15-1 + c7h15o2h-2 => nc7h16 + c7h15o2-2 # Reaction 1150 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-3 => c7h15-1 + c7h15o2h-3 # Reaction 1151 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.042997e+04} +- equation: c7h15-1 + c7h15o2h-3 => nc7h16 + c7h15o2-3 # Reaction 1152 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-1 => c7h15-2 + c7h15o2h-1 # Reaction 1153 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-2 + c7h15o2h-1 => nc7h16 + c7h15o2-1 # Reaction 1154 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-2 => c7h15-2 + c7h15o2h-2 # Reaction 1155 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-2 + c7h15o2h-2 => nc7h16 + c7h15o2-2 # Reaction 1156 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-3 => c7h15-2 + c7h15o2h-3 # Reaction 1157 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-2 + c7h15o2h-3 => nc7h16 + c7h15o2-3 # Reaction 1158 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-1 => c7h15-3 + c7h15o2h-1 # Reaction 1159 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-3 + c7h15o2h-1 => nc7h16 + c7h15o2-1 # Reaction 1160 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-2 => c7h15-3 + c7h15o2h-2 # Reaction 1161 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-3 + c7h15o2h-2 => nc7h16 + c7h15o2-2 # Reaction 1162 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-3 => c7h15-3 + c7h15o2h-3 # Reaction 1163 + rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-3 + c7h15o2h-3 => nc7h16 + c7h15o2-3 # Reaction 1164 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-1 => c7h15-4 + c7h15o2h-1 # Reaction 1165 + rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-4 + c7h15o2h-1 => nc7h16 + c7h15o2-1 # Reaction 1166 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-2 => c7h15-4 + c7h15o2h-2 # Reaction 1167 + rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-4 + c7h15o2h-2 => nc7h16 + c7h15o2-2 # Reaction 1168 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15o2-3 => c7h15-4 + c7h15o2h-3 # Reaction 1169 + rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c7h15-4 + c7h15o2h-3 => nc7h16 + c7h15o2-3 # Reaction 1170 + rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.5e+04} +- equation: nc7h16 + c7h15-1 => c7h15-2 + nc7h16 # Reaction 1171 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-2 + nc7h16 => nc7h16 + c7h15-1 # Reaction 1172 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.229995e+04} +- equation: nc7h16 + c7h15-1 => c7h15-3 + nc7h16 # Reaction 1173 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-3 + nc7h16 => nc7h16 + c7h15-1 # Reaction 1174 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.229995e+04} +- equation: nc7h16 + c7h15-1 => c7h15-4 + nc7h16 # Reaction 1175 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-4 + nc7h16 => nc7h16 + c7h15-1 # Reaction 1176 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.229995e+04} +- equation: nc7h16 + c7h15-2 => c7h15-3 + nc7h16 # Reaction 1177 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-3 + nc7h16 => nc7h16 + c7h15-2 # Reaction 1178 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: nc7h16 + c7h15-2 => c7h15-4 + nc7h16 # Reaction 1179 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-4 + nc7h16 => nc7h16 + c7h15-2 # Reaction 1180 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: nc7h16 + c7h15-3 => c7h15-4 + nc7h16 # Reaction 1181 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-4 + nc7h16 => nc7h16 + c7h15-3 # Reaction 1182 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04001e+04} +- equation: c7h15-1 => c5h11-1 + c2h4 # Reaction 1183 + rate-constant: {A: 8.157e+17, b: -1.42, Ea: 3.084011e+04} +- equation: c5h11-1 + c2h4 => c7h15-1 # Reaction 1184 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8200.05} +- equation: c7h15-1 => c7h14-1 + h # Reaction 1185 + rate-constant: {A: 4.204e+16, b: -0.94, Ea: 3.794001e+04} +- equation: c7h14-1 + h => c7h15-1 # Reaction 1186 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c7h15-2 => pc4h9 + c3h6 # Reaction 1187 + rate-constant: {A: 2.218e+16, b: -0.89, Ea: 3.013002e+04} +- equation: pc4h9 + c3h6 => c7h15-2 # Reaction 1188 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8200.05} +- equation: c7h15-2 => c7h14-1 + h # Reaction 1189 + rate-constant: {A: 1.338e+15, b: -0.55, Ea: 3.876004e+04} +- equation: c7h14-1 + h => c7h15-2 # Reaction 1190 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1200.05} +- equation: c7h15-2 => c7h14-2 + h # Reaction 1191 + rate-constant: {A: 2.71e+15, b: -0.72, Ea: 3.759011e+04} +- equation: c7h14-2 + h => c7h15-2 # Reaction 1192 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c7h15-3 => c4h8-1 + nc3h7 # Reaction 1193 + rate-constant: {A: 3.288e+11, b: 0.19, Ea: 2.290989e+04} +- equation: c4h8-1 + nc3h7 => c7h15-3 # Reaction 1194 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7700.05} +- equation: c7h15-3 => c6h12-1 + ch3 # Reaction 1195 + rate-constant: {A: 1.027e+14, b: -0.42, Ea: 2.869001e+04} +- equation: c6h12-1 + ch3 => c7h15-3 # Reaction 1196 + rate-constant: {A: 1.75e+11, b: 0.0, Ea: 7200.05} +- equation: c7h15-3 => c7h14-2 + h # Reaction 1197 + rate-constant: {A: 2.71e+15, b: -0.72, Ea: 3.759011e+04} +- equation: c7h14-2 + h => c7h15-3 # Reaction 1198 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c7h15-3 => c7h14-3 + h # Reaction 1199 + rate-constant: {A: 2.018e+15, b: -0.66, Ea: 3.767997e+04} +- equation: c7h14-3 + h => c7h15-3 # Reaction 1200 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c7h15-4 => c2h5 + c5h10-1 # Reaction 1201 + rate-constant: {A: 5.426e+16, b: -0.89, Ea: 3.059011e+04} +- equation: c2h5 + c5h10-1 => c7h15-4 # Reaction 1202 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8200.05} +- equation: c7h15-4 => c7h14-3 + h # Reaction 1203 + rate-constant: {A: 4.02e+15, b: -0.66, Ea: 3.767997e+04} +- equation: c7h14-3 + h => c7h15-4 # Reaction 1204 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.1} +- equation: c7h15-1 + o2 => c7h14-1 + ho2 # Reaction 1205 + rate-constant: {A: 3.0e-09, b: 0.0, Ea: 3000.0} +- equation: c7h14-1 + ho2 => c7h15-1 + o2 # Reaction 1206 + rate-constant: {A: 2.445e-10, b: 0.27, Ea: 1.791993e+04} +- equation: c7h15-2 + o2 => c7h14-1 + ho2 # Reaction 1207 + rate-constant: {A: 4.5e-09, b: 0.0, Ea: 5020.08} +- equation: c7h14-1 + ho2 => c7h15-2 + o2 # Reaction 1208 + rate-constant: {A: 1.153e-08, b: -0.13, Ea: 1.741993e+04} +- equation: c7h15-2 + o2 => c7h14-2 + ho2 # Reaction 1209 + rate-constant: {A: 3.0e-09, b: 0.0, Ea: 3000.0} +- equation: c7h14-2 + ho2 => c7h15-2 + o2 # Reaction 1210 + rate-constant: {A: 3.793e-09, b: 0.05, Ea: 1.827008e+04} +- equation: c7h15-3 + o2 => c7h14-2 + ho2 # Reaction 1211 + rate-constant: {A: 3.0e-09, b: 0.0, Ea: 3000.0} +- equation: c7h14-2 + ho2 => c7h15-3 + o2 # Reaction 1212 + rate-constant: {A: 3.793e-09, b: 0.05, Ea: 1.827008e+04} +- equation: c7h15-3 + o2 => c7h14-3 + ho2 # Reaction 1213 + rate-constant: {A: 3.0e-09, b: 0.0, Ea: 3000.0} +- equation: c7h14-3 + ho2 => c7h15-3 + o2 # Reaction 1214 + rate-constant: {A: 5.094e-09, b: -0.01, Ea: 1.817997e+04} +- equation: c7h15-4 + o2 => c7h14-3 + ho2 # Reaction 1215 + rate-constant: {A: 6.0e-09, b: 0.0, Ea: 3000.0} +- equation: c7h14-3 + ho2 => c7h15-4 + o2 # Reaction 1216 + rate-constant: {A: 5.113e-09, b: -0.01, Ea: 1.817997e+04} +- equation: c7h15-1 => c7h15-3 # Reaction 1217 + rate-constant: {A: 1.386e+09, b: 0.98, Ea: 3.376004e+04} +- equation: c7h15-3 => c7h15-1 # Reaction 1218 + rate-constant: {A: 4.41e+07, b: 1.38, Ea: 3.628011e+04} +- equation: c7h15-1 => c7h15-4 # Reaction 1219 + rate-constant: {A: 2.541e+09, b: 0.35, Ea: 1.976004e+04} +- equation: c7h15-4 => c7h15-1 # Reaction 1220 + rate-constant: {A: 1.611e+08, b: 0.74, Ea: 2.228011e+04} +- equation: c7h15-2 => c7h15-3 # Reaction 1221 + rate-constant: {A: 9.587e+08, b: 1.39, Ea: 3.970005e+04} +- equation: c7h15-3 => c7h15-2 # Reaction 1222 + rate-constant: {A: 9.587e+08, b: 1.39, Ea: 3.970005e+04} +- equation: c7h15-1 => c7h15-2 # Reaction 1223 + rate-constant: {A: 5.478e+08, b: 1.62, Ea: 3.876004e+04} +- equation: c7h15-2 => c7h15-1 # Reaction 1224 + rate-constant: {A: 1.743e+07, b: 2.01, Ea: 4.128011e+04} +- equation: c7h14-1 + oh => c7h13 + h2o # Reaction 1225 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 1229.92} +- equation: c7h13 + h2o => c7h14-1 + oh # Reaction 1226 + rate-constant: {A: 7.917e+14, b: -0.46, Ea: 3.647992e+04} +- equation: c7h14-2 + oh => c7h13 + h2o # Reaction 1227 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 1229.92} +- equation: c7h13 + h2o => c7h14-2 + oh # Reaction 1228 + rate-constant: {A: 1.604e+15, b: -0.63, Ea: 3.360994e+04} +- equation: c7h14-3 + oh => c7h13 + h2o # Reaction 1229 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 1229.92} +- equation: c7h13 + h2o => c7h14-3 + oh # Reaction 1230 + rate-constant: {A: 1.194e+15, b: -0.57, Ea: 3.370005e+04} +- equation: c7h14-1 + h => c7h13 + h2 # Reaction 1231 + rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3900.1} +- equation: c7h13 + h2 => c7h14-1 + h # Reaction 1232 + rate-constant: {A: 2.255e+14, b: -0.46, Ea: 2.398996e+04} +- equation: c7h14-2 + h => c7h13 + h2 # Reaction 1233 + rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3900.1} +- equation: c7h13 + h2 => c7h14-2 + h # Reaction 1234 + rate-constant: {A: 4.569e+14, b: -0.63, Ea: 2.111998e+04} +- equation: c7h14-3 + h => c7h13 + h2 # Reaction 1235 + rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3900.1} +- equation: c7h13 + h2 => c7h14-3 + h # Reaction 1236 + rate-constant: {A: 3.402e+14, b: -0.57, Ea: 2.121009e+04} +- equation: c7h14-1 + ch3 => c7h13 + ch4 # Reaction 1237 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7299.95} +- equation: c7h13 + ch4 => c7h14-1 + ch3 # Reaction 1238 + rate-constant: {A: 1.592e+14, b: -0.46, Ea: 2.786998e+04} +- equation: c7h14-2 + ch3 => c7h13 + ch4 # Reaction 1239 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7299.95} +- equation: c7h13 + ch4 => c7h14-2 + ch3 # Reaction 1240 + rate-constant: {A: 3.226e+14, b: -0.63, Ea: 2.5e+04} +- equation: c7h14-3 + ch3 => c7h13 + ch4 # Reaction 1241 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7299.95} +- equation: c7h13 + ch4 => c7h14-3 + ch3 # Reaction 1242 + rate-constant: {A: 2.402e+14, b: -0.57, Ea: 2.509011e+04} +- equation: c7h14-1 + o => c7h13 + oh # Reaction 1243 + rate-constant: {A: 2.615e+11, b: 0.46, Ea: 1.190989e+04} +- equation: c7h13 + oh => c7h14-1 + o # Reaction 1244 + rate-constant: {A: 7.0e+11, b: 0.0, Ea: 2.99001e+04} +- equation: c7h14-2 + o => c7h13 + oh # Reaction 1245 + rate-constant: {A: 1.291e+11, b: 0.63, Ea: 1.478011e+04} +- equation: c7h13 + oh => c7h14-2 + o # Reaction 1246 + rate-constant: {A: 7.0e+11, b: 0.0, Ea: 2.99001e+04} +- equation: c7h14-3 + o => c7h13 + oh # Reaction 1247 + rate-constant: {A: 1.734e+11, b: 0.57, Ea: 1.469001e+04} +- equation: c7h13 + oh => c7h14-3 + o # Reaction 1248 + rate-constant: {A: 7.0e+11, b: 0.0, Ea: 2.99001e+04} +- equation: c7h14-1 + oh => ch2o + c6h13-1 # Reaction 1249 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: ch2o + c6h13-1 => c7h14-1 + oh # Reaction 1250 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-1 + oh => ch3cho + c5h11-1 # Reaction 1251 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: ch3cho + c5h11-1 => c7h14-1 + oh # Reaction 1252 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-2 + oh => ch3cho + c5h11-1 # Reaction 1253 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: ch3cho + c5h11-1 => c7h14-2 + oh # Reaction 1254 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-2 + oh => c2h5cho + pc4h9 # Reaction 1255 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: c2h5cho + pc4h9 => c7h14-2 + oh # Reaction 1256 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-3 + oh => c2h5cho + pc4h9 # Reaction 1257 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} +- equation: c2h5cho + pc4h9 => c7h14-3 + oh # Reaction 1258 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-1 + o => ch2cho + c5h11-1 # Reaction 1259 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: ch2cho + c5h11-1 => c7h14-1 + o # Reaction 1260 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-2 + o => ch3cho + c5h10-1 # Reaction 1261 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: ch3cho + c5h10-1 => c7h14-2 + o # Reaction 1262 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14-3 + o => ch3cho + c5h10-1 # Reaction 1263 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1049.95} +- equation: ch3cho + c5h10-1 => c7h14-3 + o # Reaction 1264 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h13 => c3h5-a + c4h8-1 # Reaction 1265 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.5e+04} +- equation: c3h5-a + c4h8-1 => c7h13 # Reaction 1266 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 9599.9} +- equation: c7h13 => c4h7 + c3h6 # Reaction 1267 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.5e+04} +- equation: c4h7 + c3h6 => c7h13 # Reaction 1268 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 9599.9} +- equation: c7h14-1 => pc4h9 + c3h5-a # Reaction 1269 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: pc4h9 + c3h5-a => c7h14-1 # Reaction 1270 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c7h14-2 => c4h7 + nc3h7 # Reaction 1271 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: c4h7 + nc3h7 => c7h14-2 # Reaction 1272 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c7h14-3 => c4h7 + nc3h7 # Reaction 1273 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} +- equation: c4h7 + nc3h7 => c7h14-3 # Reaction 1274 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: c7h15o2-1 => c7h15-1 + o2 # Reaction 1275 + rate-constant: {A: 2.223e+19, b: -1.45, Ea: 3.609011e+04} +- equation: c7h15-1 + o2 => c7h15o2-1 # Reaction 1276 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: c7h15o2-2 => c7h15-2 + o2 # Reaction 1277 + rate-constant: {A: 9.879e+21, b: -1.97, Ea: 3.785994e+04} +- equation: c7h15-2 + o2 => c7h15o2-2 # Reaction 1278 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h15o2-3 => c7h15-3 + o2 # Reaction 1279 + rate-constant: {A: 9.879e+21, b: -1.97, Ea: 3.785994e+04} +- equation: c7h15-3 + o2 => c7h15o2-3 # Reaction 1280 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h15o2-4 => c7h15-4 + o2 # Reaction 1281 + rate-constant: {A: 9.879e+21, b: -1.97, Ea: 3.785994e+04} +- equation: c7h15-4 + o2 => c7h15o2-4 # Reaction 1282 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h15-1 + c7h15o2-1 => 2 c7h15o-1 # Reaction 1283 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 c7h15o-1 => c7h15-1 + c7h15o2-1 # Reaction 1284 + rate-constant: {A: 6.65e+14, b: -0.4, Ea: 2.957003e+04} +- equation: c7h15-1 + c7h15o2-2 => c7h15o-1 + c7h15o-2 # Reaction 1285 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-1 + c7h15o-2 => c7h15-1 + c7h15o2-2 # Reaction 1286 + rate-constant: {A: 4.347e+14, b: -0.5, Ea: 2.970005e+04} +- equation: c7h15-1 + c7h15o2-3 => c7h15o-1 + c7h15o-3 # Reaction 1287 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-1 + c7h15o-3 => c7h15-1 + c7h15o2-3 # Reaction 1288 + rate-constant: {A: 4.347e+14, b: -0.5, Ea: 2.970005e+04} +- equation: c7h15-2 + c7h15o2-1 => c7h15o-2 + c7h15o-1 # Reaction 1289 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-2 + c7h15o-1 => c7h15-2 + c7h15o2-1 # Reaction 1290 + rate-constant: {A: 1.158e+17, b: -1.02, Ea: 3.146989e+04} +- equation: c7h15-2 + c7h15o2-2 => 2 c7h15o-2 # Reaction 1291 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 c7h15o-2 => c7h15-2 + c7h15o2-2 # Reaction 1292 + rate-constant: {A: 7.57e+16, b: -1.12, Ea: 3.15999e+04} +- equation: c7h15-2 + c7h15o2-3 => c7h15o-2 + c7h15o-3 # Reaction 1293 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-2 + c7h15o-3 => c7h15-2 + c7h15o2-3 # Reaction 1294 + rate-constant: {A: 7.57e+16, b: -1.12, Ea: 3.15999e+04} +- equation: c7h15-3 + c7h15o2-1 => c7h15o-3 + c7h15o-1 # Reaction 1295 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-3 + c7h15o-1 => c7h15-3 + c7h15o2-1 # Reaction 1296 + rate-constant: {A: 1.158e+17, b: -1.02, Ea: 3.146989e+04} +- equation: c7h15-3 + c7h15o2-2 => c7h15o-3 + c7h15o-2 # Reaction 1297 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-3 + c7h15o-2 => c7h15-3 + c7h15o2-2 # Reaction 1298 + rate-constant: {A: 7.57e+16, b: -1.12, Ea: 3.15999e+04} +- equation: c7h15-3 + c7h15o2-3 => 2 c7h15o-3 # Reaction 1299 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: 2 c7h15o-3 => c7h15-3 + c7h15o2-3 # Reaction 1300 + rate-constant: {A: 7.57e+16, b: -1.12, Ea: 3.15999e+04} +- equation: c7h15o2-1 => c7h14ooh1-2 # Reaction 1301 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c7h14ooh1-2 => c7h15o2-1 # Reaction 1302 + rate-constant: {A: 1.784e+10, b: -0.09, Ea: 1.421009e+04} +- equation: c7h15o2-1 => c7h14ooh1-3 # Reaction 1303 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c7h14ooh1-3 => c7h15o2-1 # Reaction 1304 + rate-constant: {A: 2.23e+09, b: -0.09, Ea: 8210.09} +- equation: c7h15o2-1 => c7h14ooh1-4 # Reaction 1305 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.904995e+04} +- equation: c7h14ooh1-4 => c7h15o2-1 # Reaction 1306 + rate-constant: {A: 2.787e+08, b: -0.09, Ea: 6409.89} +- equation: c7h15o2-2 => c7h14ooh2-3 # Reaction 1307 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c7h14ooh2-3 => c7h15o2-2 # Reaction 1308 + rate-constant: {A: 1.715e+10, b: -0.08, Ea: 1.421009e+04} +- equation: c7h15o2-2 => c7h14ooh2-4 # Reaction 1309 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c7h14ooh2-4 => c7h15o2-2 # Reaction 1310 + rate-constant: {A: 2.143e+09, b: -0.08, Ea: 8210.09} +- equation: c7h15o2-2 => c7h14ooh2-5 # Reaction 1311 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.904995e+04} +- equation: c7h14ooh2-5 => c7h15o2-2 # Reaction 1312 + rate-constant: {A: 2.679e+08, b: -0.08, Ea: 6409.89} +- equation: c7h15o2-3 => c7h14ooh3-1 # Reaction 1313 + rate-constant: {A: 3.75e+10, b: 0.0, Ea: 2.44001e+04} +- equation: c7h14ooh3-1 => c7h15o2-3 # Reaction 1314 + rate-constant: {A: 8.884e+10, b: -0.5, Ea: 9340.11} +- equation: c7h15o2-3 => c7h14ooh3-2 # Reaction 1315 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c7h14ooh3-2 => c7h15o2-3 # Reaction 1316 + rate-constant: {A: 1.715e+10, b: -0.08, Ea: 1.421009e+04} +- equation: c7h15o2-3 => c7h14ooh3-4 # Reaction 1317 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c7h14ooh3-4 => c7h15o2-3 # Reaction 1318 + rate-constant: {A: 1.715e+10, b: -0.08, Ea: 1.421009e+04} +- equation: c7h15o2-3 => c7h14ooh3-5 # Reaction 1319 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c7h14ooh3-5 => c7h15o2-3 # Reaction 1320 + rate-constant: {A: 2.143e+09, b: -0.08, Ea: 8210.09} +- equation: c7h15o2-3 => c7h14ooh3-6 # Reaction 1321 + rate-constant: {A: 3.125e+09, b: 0.0, Ea: 1.904995e+04} +- equation: c7h14ooh3-6 => c7h15o2-3 # Reaction 1322 + rate-constant: {A: 2.679e+08, b: -0.08, Ea: 6409.89} +- equation: c7h15o2-4 => c7h14ooh4-2 # Reaction 1323 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2.08499e+04} +- equation: c7h14ooh4-2 => c7h15o2-4 # Reaction 1324 + rate-constant: {A: 4.287e+09, b: -0.08, Ea: 8210.09} +- equation: c7h15o2-4 => c7h14ooh4-3 # Reaction 1325 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 2.68499e+04} +- equation: c7h14ooh4-3 => c7h15o2-4 # Reaction 1326 + rate-constant: {A: 3.43e+10, b: -0.08, Ea: 1.421009e+04} +- equation: c7h15o2-1 + ho2 => c7h15o2h-1 + o2 # Reaction 1327 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: c7h15o2h-1 + o2 => c7h15o2-1 + ho2 # Reaction 1328 + rate-constant: {A: 4.923e+13, b: -0.83, Ea: 3.486998e+04} +- equation: c7h15o2-2 + ho2 => c7h15o2h-2 + o2 # Reaction 1329 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: c7h15o2h-2 + o2 => c7h15o2-2 + ho2 # Reaction 1330 + rate-constant: {A: 4.934e+13, b: -0.83, Ea: 3.488002e+04} +- equation: c7h15o2-3 + ho2 => c7h15o2h-3 + o2 # Reaction 1331 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.1} +- equation: c7h15o2h-3 + o2 => c7h15o2-3 + ho2 # Reaction 1332 + rate-constant: {A: 4.934e+13, b: -0.83, Ea: 3.488002e+04} +- equation: h2o2 + c7h15o2-1 => ho2 + c7h15o2h-1 # Reaction 1333 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: ho2 + c7h15o2h-1 => h2o2 + c7h15o2-1 # Reaction 1334 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: h2o2 + c7h15o2-2 => ho2 + c7h15o2h-2 # Reaction 1335 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: ho2 + c7h15o2h-2 => h2o2 + c7h15o2-2 # Reaction 1336 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: h2o2 + c7h15o2-3 => ho2 + c7h15o2h-3 # Reaction 1337 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: ho2 + c7h15o2h-3 => h2o2 + c7h15o2-3 # Reaction 1338 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} +- equation: c7h15o2-1 + ch3o2 => c7h15o-1 + ch3o + o2 # Reaction 1339 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-1 + ch3o + o2 => c7h15o2-1 + ch3o2 # Reaction 1340 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2-2 + ch3o2 => c7h15o-2 + ch3o + o2 # Reaction 1341 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-2 + ch3o + o2 => c7h15o2-2 + ch3o2 # Reaction 1342 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2-3 + ch3o2 => c7h15o-3 + ch3o + o2 # Reaction 1343 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-3 + ch3o + o2 => c7h15o2-3 + ch3o2 # Reaction 1344 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 c7h15o2-1 => o2 + 2 c7h15o-1 # Reaction 1345 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 c7h15o-1 => 2 c7h15o2-1 # Reaction 1346 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2-1 + c7h15o2-2 => c7h15o-1 + c7h15o-2 + o2 # Reaction 1347 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-1 + c7h15o-2 + o2 => c7h15o2-1 + c7h15o2-2 # Reaction 1348 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2-1 + c7h15o2-3 => c7h15o-1 + c7h15o-3 + o2 # Reaction 1349 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-1 + c7h15o-3 + o2 => c7h15o2-1 + c7h15o2-3 # Reaction 1350 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 c7h15o2-2 => o2 + 2 c7h15o-2 # Reaction 1351 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 c7h15o-2 => 2 c7h15o2-2 # Reaction 1352 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2-2 + c7h15o2-3 => c7h15o-2 + c7h15o-3 + o2 # Reaction 1353 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: c7h15o-2 + c7h15o-3 + o2 => c7h15o2-2 + c7h15o2-3 # Reaction 1354 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: 2 c7h15o2-3 => o2 + 2 c7h15o-3 # Reaction 1355 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1859.94} +- equation: o2 + 2 c7h15o-3 => 2 c7h15o2-3 # Reaction 1356 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h15o2h-1 => c7h15o-1 + oh # Reaction 1357 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.25e+04} +- equation: c7h15o-1 + oh => c7h15o2h-1 # Reaction 1358 + rate-constant: {A: 1.749e+09, b: 1.53, Ea: -3744.98} +- equation: c7h15o2h-2 => c7h15o-2 + oh # Reaction 1359 + rate-constant: {A: 1.25e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c7h15o-2 + oh => c7h15o2h-2 # Reaction 1360 + rate-constant: {A: 9.507e+08, b: 1.42, Ea: -4525.1} +- equation: c7h15o2h-3 => c7h15o-3 + oh # Reaction 1361 + rate-constant: {A: 1.25e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c7h15o-3 + oh => c7h15o2h-3 # Reaction 1362 + rate-constant: {A: 9.507e+08, b: 1.42, Ea: -4525.1} +- equation: c7h15o-1 => ch2o + c6h13-1 # Reaction 1363 + rate-constant: {A: 4.683e+17, b: -1.34, Ea: 2.026004e+04} +- equation: ch2o + c6h13-1 => c7h15o-1 # Reaction 1364 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: c7h15o-2 => ch3cho + c5h11-1 # Reaction 1365 + rate-constant: {A: 8.66e+21, b: -2.39, Ea: 2.188002e+04} +- equation: ch3cho + c5h11-1 => c7h15o-2 # Reaction 1366 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29001e+04} +- equation: c7h15o-3 => c2h5cho + pc4h9 # Reaction 1367 + rate-constant: {A: 5.6e+21, b: -2.33, Ea: 2.135994e+04} +- equation: c2h5cho + pc4h9 => c7h15o-3 # Reaction 1368 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29001e+04} +- equation: c7h14ooh1-2 => c7h14-1 + ho2 # Reaction 1369 + rate-constant: {A: 5.384e+17, b: -1.81, Ea: 1.905999e+04} +- equation: c7h14-1 + ho2 => c7h14ooh1-2 # Reaction 1370 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.053011e+04} +- equation: c7h14ooh2-3 => c7h14-2 + ho2 # Reaction 1371 + rate-constant: {A: 8.885e+18, b: -2.1, Ea: 2.147992e+04} +- equation: c7h14-2 + ho2 => c7h14ooh2-3 # Reaction 1372 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.153011e+04} +- equation: c7h14ooh3-2 => c7h14-2 + ho2 # Reaction 1373 + rate-constant: {A: 8.885e+18, b: -2.1, Ea: 2.147992e+04} +- equation: c7h14-2 + ho2 => c7h14ooh3-2 # Reaction 1374 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.153011e+04} +- equation: c7h14ooh3-4 => c7h14-3 + ho2 # Reaction 1375 + rate-constant: {A: 6.615e+18, b: -2.03, Ea: 2.057003e+04} +- equation: c7h14-3 + ho2 => c7h14ooh3-4 # Reaction 1376 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.053011e+04} +- equation: c7h14ooh4-3 => c7h14-3 + ho2 # Reaction 1377 + rate-constant: {A: 1.318e+19, b: -2.03, Ea: 2.057003e+04} +- equation: c7h14-3 + ho2 => c7h14ooh4-3 # Reaction 1378 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.053011e+04} +- equation: c7h14ooh1-3 => c7h14o1-3 + oh # Reaction 1379 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c7h14o1-3 + oh => c7h14ooh1-3 # Reaction 1380 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh1-4 => c7h14o1-4 + oh # Reaction 1381 + rate-constant: {A: 9.375e+09, b: 0.0, Ea: 7000.0} +- equation: c7h14o1-4 + oh => c7h14ooh1-4 # Reaction 1382 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-4 => c7h14o2-4 + oh # Reaction 1383 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c7h14o2-4 + oh => c7h14ooh2-4 # Reaction 1384 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-5 => c7h14o2-5 + oh # Reaction 1385 + rate-constant: {A: 9.375e+09, b: 0.0, Ea: 7000.0} +- equation: c7h14o2-5 + oh => c7h14ooh2-5 # Reaction 1386 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-1 => c7h14o1-3 + oh # Reaction 1387 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c7h14o1-3 + oh => c7h14ooh3-1 # Reaction 1388 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-5 => c7h14o3-5 + oh # Reaction 1389 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c7h14o3-5 + oh => c7h14ooh3-5 # Reaction 1390 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-6 => c7h14o2-5 + oh # Reaction 1391 + rate-constant: {A: 9.375e+09, b: 0.0, Ea: 7000.0} +- equation: c7h14o2-5 + oh => c7h14ooh3-6 # Reaction 1392 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh4-2 => c7h14o2-4 + oh # Reaction 1393 + rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} +- equation: c7h14o2-4 + oh => c7h14ooh4-2 # Reaction 1394 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh1-3 => oh + ch2o + c6h12-1 # Reaction 1395 + rate-constant: {A: 8.12e+13, b: -0.14, Ea: 3.109011e+04} +- equation: oh + ch2o + c6h12-1 => c7h14ooh1-3 # Reaction 1396 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-4 => oh + ch3cho + c5h10-1 # Reaction 1397 + rate-constant: {A: 5.364e+17, b: -1.4, Ea: 2.675e+04} +- equation: oh + ch3cho + c5h10-1 => c7h14ooh2-4 # Reaction 1398 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-1 => oh + nc4h9cho + c2h4 # Reaction 1399 + rate-constant: {A: 2.212e+19, b: -1.67, Ea: 2.697992e+04} +- equation: oh + nc4h9cho + c2h4 => c7h14ooh3-1 # Reaction 1400 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-5 => oh + c2h5cho + c4h8-1 # Reaction 1401 + rate-constant: {A: 2.47e+18, b: -1.55, Ea: 2.702008e+04} +- equation: oh + c2h5cho + c4h8-1 => c7h14ooh3-5 # Reaction 1402 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh4-2 => oh + nc3h7cho + c3h6 # Reaction 1403 + rate-constant: {A: 1.3e+18, b: -1.49, Ea: 2.679995e+04} +- equation: oh + nc3h7cho + c3h6 => c7h14ooh4-2 # Reaction 1404 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 # Reaction 1405 + rate-constant: {A: 5.997e+23, b: -2.54, Ea: 3.839006e+04} +- equation: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 # Reaction 1406 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-3o2 => c7h14ooh2-3 + o2 # Reaction 1407 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh2-3 + o2 => c7h14ooh2-3o2 # Reaction 1408 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 # Reaction 1409 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 # Reaction 1410 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-5o2 => c7h14ooh2-5 + o2 # Reaction 1411 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh2-5 + o2 => c7h14ooh2-5o2 # Reaction 1412 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-1o2 => c7h14ooh3-1 + o2 # Reaction 1413 + rate-constant: {A: 1.597e+21, b: -2.0, Ea: 3.652008e+04} +- equation: c7h14ooh3-1 + o2 => c7h14ooh3-1o2 # Reaction 1414 + rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-2o2 => c7h14ooh3-2 + o2 # Reaction 1415 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh3-2 + o2 => c7h14ooh3-2o2 # Reaction 1416 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-4o2 => c7h14ooh3-4 + o2 # Reaction 1417 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh3-4 + o2 => c7h14ooh3-4o2 # Reaction 1418 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 # Reaction 1419 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 # Reaction 1420 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh3-6o2 => c7h14ooh3-6 + o2 # Reaction 1421 + rate-constant: {A: 6.349e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh3-6 + o2 => c7h14ooh3-6o2 # Reaction 1422 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 # Reaction 1423 + rate-constant: {A: 3.186e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 # Reaction 1424 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh4-3o2 => c7h14ooh4-3 + o2 # Reaction 1425 + rate-constant: {A: 3.186e+23, b: -2.55, Ea: 3.84001e+04} +- equation: c7h14ooh4-3 + o2 => c7h14ooh4-3o2 # Reaction 1426 + rate-constant: {A: 7.54e+12, b: 0.0, Ea: 0.0} +- equation: c7h14ooh1-3o2 => nc7ket13 + oh # Reaction 1427 + rate-constant: {A: 2.5e+10, b: 0.0, Ea: 2.14001e+04} +- equation: nc7ket13 + oh => c7h14ooh1-3o2 # Reaction 1428 + rate-constant: {A: 910.8, b: 1.71, Ea: 4.384011e+04} +- equation: c7h14ooh2-3o2 => nc7ket23 + oh # Reaction 1429 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.38499e+04} +- equation: nc7ket23 + oh => c7h14ooh2-3o2 # Reaction 1430 + rate-constant: {A: 1.314e+04, b: 1.53, Ea: 4.586998e+04} +- equation: c7h14ooh2-4o2 => nc7ket24 + oh # Reaction 1431 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: nc7ket24 + oh => c7h14ooh2-4o2 # Reaction 1432 + rate-constant: {A: 55.61, b: 1.94, Ea: 4.347992e+04} +- equation: c7h14ooh2-5o2 => nc7ket25 + oh # Reaction 1433 + rate-constant: {A: 1.563e+09, b: 0.0, Ea: 1.604995e+04} +- equation: nc7ket25 + oh => c7h14ooh2-5o2 # Reaction 1434 + rate-constant: {A: 6.954, b: 1.94, Ea: 4.167997e+04} +- equation: c7h14ooh3-1o2 => nc7ket31 + oh # Reaction 1435 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: nc7ket31 + oh => c7h14ooh3-1o2 # Reaction 1436 + rate-constant: {A: 42.92, b: 1.93, Ea: 4.375e+04} +- equation: c7h14ooh3-2o2 => nc7ket32 + oh # Reaction 1437 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.38499e+04} +- equation: nc7ket32 + oh => c7h14ooh3-2o2 # Reaction 1438 + rate-constant: {A: 1.172e+04, b: 1.51, Ea: 4.61501e+04} +- equation: c7h14ooh3-4o2 => nc7ket34 + oh # Reaction 1439 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.38499e+04} +- equation: nc7ket34 + oh => c7h14ooh3-4o2 # Reaction 1440 + rate-constant: {A: 1.172e+04, b: 1.51, Ea: 4.61501e+04} +- equation: c7h14ooh3-5o2 => nc7ket35 + oh # Reaction 1441 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: nc7ket35 + oh => c7h14ooh3-5o2 # Reaction 1442 + rate-constant: {A: 55.61, b: 1.94, Ea: 4.347992e+04} +- equation: c7h14ooh3-6o2 => nc7ket36 + oh # Reaction 1443 + rate-constant: {A: 1.563e+09, b: 0.0, Ea: 1.604995e+04} +- equation: nc7ket36 + oh => c7h14ooh3-6o2 # Reaction 1444 + rate-constant: {A: 6.954, b: 1.94, Ea: 4.167997e+04} +- equation: c7h14ooh4-2o2 => nc7ket42 + oh # Reaction 1445 + rate-constant: {A: 1.25e+10, b: 0.0, Ea: 1.78499e+04} +- equation: nc7ket42 + oh => c7h14ooh4-2o2 # Reaction 1446 + rate-constant: {A: 41.54, b: 1.94, Ea: 4.375e+04} +- equation: c7h14ooh4-3o2 => nc7ket43 + oh # Reaction 1447 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 2.38499e+04} +- equation: nc7ket43 + oh => c7h14ooh4-3o2 # Reaction 1448 + rate-constant: {A: 1.172e+04, b: 1.51, Ea: 4.61501e+04} +- equation: nc7ket13 => nc4h9cho + ch2cho + oh # Reaction 1449 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: nc4h9cho + ch2cho + oh => nc7ket13 # Reaction 1450 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket23 => nc4h9cho + ch3co + oh # Reaction 1451 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: nc4h9cho + ch3co + oh => nc7ket23 # Reaction 1452 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket24 => nc3h7cho + ch3coch2 + oh # Reaction 1453 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: nc3h7cho + ch3coch2 + oh => nc7ket24 # Reaction 1454 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket25 => c2h5cho + ch2ch2coch3 + oh # Reaction 1455 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c2h5cho + ch2ch2coch3 + oh => nc7ket25 # Reaction 1456 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket31 => ch2o + nc4h9coch2 + oh # Reaction 1457 + rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} +- equation: ch2o + nc4h9coch2 + oh => nc7ket31 # Reaction 1458 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket32 => ch3cho + nc4h9co + oh # Reaction 1459 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: ch3cho + nc4h9co + oh => nc7ket32 # Reaction 1460 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket34 => nc3h7cho + c2h5co + oh # Reaction 1461 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: nc3h7cho + c2h5co + oh => nc7ket34 # Reaction 1462 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket35 => c2h5cho + c2h5coch2 + oh # Reaction 1463 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c2h5cho + c2h5coch2 + oh => nc7ket35 # Reaction 1464 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket36 => ch3cho + c2h5coc2h4p + oh # Reaction 1465 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: ch3cho + c2h5coc2h4p + oh => nc7ket36 # Reaction 1466 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket42 => ch3cho + nc3h7coch2 + oh # Reaction 1467 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: ch3cho + nc3h7coch2 + oh => nc7ket42 # Reaction 1468 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc7ket43 => c2h5cho + nc3h7co + oh # Reaction 1469 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.15999e+04} +- equation: c2h5cho + nc3h7co + oh => nc7ket43 # Reaction 1470 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-3 + oh => c6h12-1 + hco + h2o # Reaction 1471 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c6h12-1 + hco + h2o => c7h14o1-3 + oh # Reaction 1472 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-4 + oh => c5h10-1 + ch2cho + h2o # Reaction 1473 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c5h10-1 + ch2cho + h2o => c7h14o1-4 + oh # Reaction 1474 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-4 + oh => ch3co + c5h10-1 + h2o # Reaction 1475 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: ch3co + c5h10-1 + h2o => c7h14o2-4 + oh # Reaction 1476 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-5 + oh => ch3coch2 + c4h8-1 + h2o # Reaction 1477 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: ch3coch2 + c4h8-1 + h2o => c7h14o2-5 + oh # Reaction 1478 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o3-5 + oh => c2h5co + c4h8-1 + h2o # Reaction 1479 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c2h5co + c4h8-1 + h2o => c7h14o3-5 + oh # Reaction 1480 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-3 + oh => c2h4 + nc4h9co + h2o # Reaction 1481 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c2h4 + nc4h9co + h2o => c7h14o1-3 + oh # Reaction 1482 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-4 + oh => c2h4 + nc3h7coch2 + h2o # Reaction 1483 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c2h4 + nc3h7coch2 + h2o => c7h14o1-4 + oh # Reaction 1484 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-4 + oh => c3h6 + nc3h7co + h2o # Reaction 1485 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c3h6 + nc3h7co + h2o => c7h14o2-4 + oh # Reaction 1486 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-5 + oh => c3h6 + c2h5coch2 + h2o # Reaction 1487 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c3h6 + c2h5coch2 + h2o => c7h14o2-5 + oh # Reaction 1488 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o3-5 + oh => c2h5cho + c4h7 + h2o # Reaction 1489 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: c2h5cho + c4h7 + h2o => c7h14o3-5 + oh # Reaction 1490 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-3 + ho2 => c6h12-1 + hco + h2o2 # Reaction 1491 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c6h12-1 + hco + h2o2 => c7h14o1-3 + ho2 # Reaction 1492 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-4 + ho2 => c5h10-1 + ch2cho + h2o2 # Reaction 1493 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c5h10-1 + ch2cho + h2o2 => c7h14o1-4 + ho2 # Reaction 1494 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-4 + ho2 => ch3co + c5h10-1 + h2o2 # Reaction 1495 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: ch3co + c5h10-1 + h2o2 => c7h14o2-4 + ho2 # Reaction 1496 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-5 + ho2 => ch3coch2 + c4h8-1 + h2o2 # Reaction 1497 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: ch3coch2 + c4h8-1 + h2o2 => c7h14o2-5 + ho2 # Reaction 1498 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o3-5 + ho2 => c2h5co + c4h8-1 + h2o2 # Reaction 1499 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c2h5co + c4h8-1 + h2o2 => c7h14o3-5 + ho2 # Reaction 1500 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-3 + ho2 => c2h4 + nc4h9co + h2o2 # Reaction 1501 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c2h4 + nc4h9co + h2o2 => c7h14o1-3 + ho2 # Reaction 1502 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o1-4 + ho2 => c2h4 + nc3h7coch2 + h2o2 # Reaction 1503 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c2h4 + nc3h7coch2 + h2o2 => c7h14o1-4 + ho2 # Reaction 1504 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-4 + ho2 => c3h6 + nc3h7co + h2o2 # Reaction 1505 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c3h6 + nc3h7co + h2o2 => c7h14o2-4 + ho2 # Reaction 1506 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o2-5 + ho2 => c3h6 + c2h5coch2 + h2o2 # Reaction 1507 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c3h6 + c2h5coch2 + h2o2 => c7h14o2-5 + ho2 # Reaction 1508 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14o3-5 + ho2 => c2h5cho + c4h7 + h2o2 # Reaction 1509 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.770005e+04} +- equation: c2h5cho + c4h7 + h2o2 => c7h14o3-5 + ho2 # Reaction 1510 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: nc4h9coch2 => pc4h9 + ch2co # Reaction 1511 + rate-constant: {A: 1.554e+18, b: -1.41, Ea: 4.314006e+04} +- equation: pc4h9 + ch2co => nc4h9coch2 # Reaction 1512 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.15999e+04} +- equation: c7h14ooh1-3 => c4h7ooh1-4 + nc3h7 # Reaction 1513 + rate-constant: {A: 3.816e+14, b: -0.74, Ea: 2.746989e+04} +- equation: c4h7ooh1-4 + nc3h7 => c7h14ooh1-3 # Reaction 1514 + rate-constant: {A: 8.5e+10, b: 0.0, Ea: 7799.95} +- equation: c7h14ooh1-4 => c5h10-1 + c2h4 + ho2 # Reaction 1515 + rate-constant: {A: 2.435e+16, b: -1.08, Ea: 2.945005e+04} +- equation: c5h10-1 + c2h4 + ho2 => c7h14ooh1-4 # Reaction 1516 + rate-constant: {A: 0.0, b: 0.0, Ea: 0.0} +- equation: c7h14ooh2-4 => c5h9ooh1-4 + c2h5 # Reaction 1517 + rate-constant: {A: 1.667e+18, b: -1.75, Ea: 2.766993e+04} +- equation: c5h9ooh1-4 + c2h5 => c7h14ooh2-4 # Reaction 1518 + rate-constant: {A: 9.25e+10, b: 0.0, Ea: 7799.95} +- equation: c7h14ooh2-5 => c4h8-1 + c3h6ooh2-1 # Reaction 1519 + rate-constant: {A: 2.134e+16, b: -0.96, Ea: 2.879995e+04} +- equation: c4h8-1 + c3h6ooh2-1 => c7h14ooh2-5 # Reaction 1520 + rate-constant: {A: 8.5e+10, b: 0.0, Ea: 7799.95} +- equation: c7h15-1 + ho2 => c7h15o-1 + oh # Reaction 1521 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-1 + oh => c7h15-1 + ho2 # Reaction 1522 + rate-constant: {A: 1.129e+16, b: -0.75, Ea: 2.698996e+04} +- equation: c7h15-2 + ho2 => c7h15o-2 + oh # Reaction 1523 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-2 + oh => c7h15-2 + ho2 # Reaction 1524 + rate-constant: {A: 1.967e+18, b: -1.37, Ea: 2.889006e+04} +- equation: c7h15-3 + ho2 => c7h15o-3 + oh # Reaction 1525 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-3 + oh => c7h15-3 + ho2 # Reaction 1526 + rate-constant: {A: 1.967e+18, b: -1.37, Ea: 2.889006e+04} +- equation: c7h15-1 + ch3o2 => c7h15o-1 + ch3o # Reaction 1527 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-1 + ch3o => c7h15-1 + ch3o2 # Reaction 1528 + rate-constant: {A: 1.103e+18, b: -1.33, Ea: 3.175e+04} +- equation: c7h15-2 + ch3o2 => c7h15o-2 + ch3o # Reaction 1529 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-2 + ch3o => c7h15-2 + ch3o2 # Reaction 1530 + rate-constant: {A: 1.921e+20, b: -1.95, Ea: 3.365989e+04} +- equation: c7h15-3 + ch3o2 => c7h15o-3 + ch3o # Reaction 1531 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} +- equation: c7h15o-3 + ch3o => c7h15-3 + ch3o2 # Reaction 1532 + rate-constant: {A: 1.921e+20, b: -1.95, Ea: 3.365989e+04} +- equation: c4h7ooh1-4 => c4h7o1-4 + oh # Reaction 1533 + rate-constant: {A: 2.021e+20, b: -1.53, Ea: 4.703991e+04} +- equation: c4h7o1-4 + oh => c4h7ooh1-4 # Reaction 1534 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c5h9ooh1-4 => c5h9o1-4 + oh # Reaction 1535 + rate-constant: {A: 1.178e+20, b: -1.38, Ea: 4.604995e+04} +- equation: c5h9o1-4 + oh => c5h9ooh1-4 # Reaction 1536 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: c4h7o1-4 => ch2o + c3h5-a # Reaction 1537 + rate-constant: {A: 2.412e+16, b: -1.14, Ea: 7549.95} +- equation: ch2o + c3h5-a => c4h7o1-4 # Reaction 1538 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.19001e+04} +- equation: c5h9o1-4 => ch3cho + c3h5-a # Reaction 1539 + rate-constant: {A: 7.715e+20, b: -2.43, Ea: 5890.06} +- equation: ch3cho + c3h5-a => c5h9o1-4 # Reaction 1540 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 9599.9} + + + diff --git a/tests/test_simulate_adapters/data/cantera_idt_test/iteration_2/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_2/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..b335967f --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_2/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,5024 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Fri, 19 Jan 2024 09:45:38 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2, Ar, Ne, methane(1), O2(2), H(3), H2(4), He(5), OH(6), O(7), + H2O(8), HO2(9), H2O2(10), O3(11), CO(12), CO2(13), HOCO(14), CH2O(15), + HCO(16), CH3(17), CH2(18), C2H4(21), CH3O(24), CH3OO(26), CH2CO(27), + C2H5(28), C2H3(29), CH3OOH(33), CH2OOH(34), C2H6(37), CH3CH2OO(40), + CH2CHO(43), CH3CO(45), CH2CH2OH(47), HCCO(51), OCHO(65), '[O]C[O](870)', + '[CH2][O](872)', C1OO1(879)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1817.03, 5000.0] + data: + - [3.61262629, -1.00893424e-03, 2.49899472e-06, -1.43376433e-09, 2.58637851e-13, + -1051.10291, 2.652702] + - [2.97587028, 1.64145253e-03, -7.19742165e-07, 1.25381825e-10, -7.91557246e-15, + -1025.82571, 5.53775358] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: N2 +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + -745.0, 4.36630363] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + -745.017884, 4.36618143] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 + note: NOx2018 + note: Ar +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: methane(1) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.00702, -0.0126484, 4.66821e-05, -4.59211e-08, 1.57634e-11, -1.02224e+04, + -4.04227] + - [1.68377, 0.010013, -3.31268e-06, 5.30234e-10, -3.13372e-14, -1.00188e+04, + 9.71477] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: NOx2018 + note: methane(1) +- name: O2(2) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1087.7, 5000.0] + data: + - [3.53763749, -1.22828246e-03, 5.36761099e-06, -4.93131154e-09, 1.45956333e-12, + -1037.99028, 4.67179579] + - [3.16426903, 1.69454249e-03, -8.00338671e-07, 1.59030744e-10, -1.14891586e-14, + -1048.44399, 6.08304848] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(2) +- name: H(3) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + 2.54727081e+04, -0.459566246] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + 2.54726902e+04, -0.459688451] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: NOx2018 + note: H(3) +- name: H2(4) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1962.85, 5000.0] + data: + - [3.42253738, 2.86649626e-04, -4.14670485e-07, 4.2754782e-10, -9.3811846e-14, + -1029.7849, -3.86364743] + - [2.74218682, 5.79540481e-04, 1.97202296e-07, -6.41093617e-11, 4.96002473e-15, + -552.037337, 0.414101989] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 59.7 + diameter: 2.833 + note: PrimaryTransportLibrary + note: H2(4) +- name: He(5) + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + -745.0, 0.91422153] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + -745.017884, 0.914099325] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 + note: NOx2018 + note: He(5) +- name: OH(6) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1005.25, 5000.0] + data: + - [3.48579607, 1.33396436e-03, -4.70041977e-06, 5.64377518e-09, -2.06316948e-12, + 3411.95701, 1.99787591] + - [2.88225147, 1.0386897e-03, -2.3565295e-07, 1.40232012e-11, 6.3455977e-16, + 3669.56053, 5.59053857] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: OH(6) +- name: O(7) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + 2.92267216e+04, 5.1110677] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + 2.92267037e+04, 5.1109455] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: O(7) +- name: H2O(8) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1281.46, 5000.0] + data: + - [3.99881937, -5.54825228e-04, 2.76772794e-06, -1.55663707e-09, 3.02326762e-13, + -3.02745568e+04, -0.0308918216] + - [3.19559845, 1.95240918e-03, -1.67123565e-07, -2.97925717e-11, 4.45128502e-15, + -3.00687001e+04, 4.04337444] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 809.102 + diameter: 2.641 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: H2O(8) +- name: HO2(9) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.91, 5000.0] + data: + - [4.02956384, -2.63989949e-03, 1.52232067e-05, -1.71673865e-08, 6.26749649e-12, + 322.677112, 4.84426598] + - [4.15132099, 1.91148029e-03, -4.11285975e-07, 6.34985188e-11, -4.86408462e-15, + 83.4254414, 3.09347188] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: HO2(9) +- name: H2O2(10) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.27, 5000.0] + data: + - [3.72866849, 4.1337948e-03, 5.67489695e-06, -1.01864592e-08, 4.28607184e-12, + -1.76963958e+04, 5.35912146] + - [4.95152324, 3.54228867e-03, -1.01040158e-06, 1.61940601e-10, -1.102084e-14, + -1.81227962e+04, -1.5291488] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 289.3 + diameter: 4.196 + note: PrimaryTransportLibrary + note: H2O2(10) +- name: O3(11) + composition: {O: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [2.46261, 9.58278e-03, -7.08736e-06, 1.36337e-09, 2.96965e-13, 1.60615e+04, + 12.1419] + - [5.42937, 1.82038e-03, -7.70561e-07, 1.49929e-10, -1.07556e-14, 1.52353e+04, + -3.26639] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 180.0 + diameter: 4.1 + rotational-relaxation: 2.0 + note: NOx2018 + note: O3(11) +- name: CO(12) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1669.92, 5000.0] + data: + - [3.59709742, -1.02424497e-03, 2.83338156e-06, -1.7582679e-09, 3.42591465e-13, + -1.43431899e+04, 3.45821886] + - [2.92792349, 1.81935187e-03, -8.35330948e-07, 1.5127389e-10, -9.88907904e-15, + -1.42926906e+04, 6.51176138] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 91.7 + diameter: 3.69 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: CO(12) +- name: CO2(13) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.2, 5000.0] + data: + - [3.27789269, 2.7579426e-03, 7.12745101e-06, -1.07849027e-08, 4.14203736e-12, + -4.84756027e+04, 5.97859327] + - [4.55075075, 2.90721765e-03, -1.14639335e-06, 2.25788819e-10, -1.69518858e-14, + -4.89860252e+04, -1.45683479] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 195.201 + diameter: 3.941 + note: PrimaryTransportLibrary + note: CO2(13) +- name: HOCO(14) + composition: {C: 1, H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 998.4, 3000.0] + data: + - [2.82191, 9.66218e-03, -2.7856e-06, -4.12692e-09, 2.61472e-12, -2.35465e+04, + 11.4285] + - [4.63989, 5.66363e-03, -2.67855e-06, 6.17049e-10, -5.60954e-14, -2.40527e+04, + 1.90175] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: HOCO(14) +- name: CH2O(15) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.77187, -9.76266e-03, 3.70122e-05, -3.76922e-08, 1.31327e-11, -1.43798e+04, + 0.696586] + - [2.91333, 6.7004e-03, -2.55521e-06, 4.27795e-10, -2.44073e-14, -1.44622e+04, + 7.43823] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2O(15) +- name: HCO(16) + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.97075, -1.49122e-03, 9.54042e-06, -8.8272e-09, 2.67645e-12, 3842.03, + 4.4466] + - [3.85781, 2.64114e-03, -7.44177e-07, 1.23313e-10, -8.88959e-15, 3616.43, + 3.92451] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + note: NOx2018 + note: HCO(16) +- name: CH3(17) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.61264, 3.09209e-03, 9.25475e-07, -1.65777e-09, 6.07244e-13, 1.6385e+04, + 1.79995] + - [2.92198, 5.37479e-03, -1.99748e-06, 2.97585e-10, -1.7186e-14, 1.65447e+04, + 5.25397] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: CH3(17) +- name: CH2(18) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74843, 1.07656e-03, 3.62462e-06, -4.46166e-09, 1.95225e-12, 4.5899e+04, + 1.63509] + - [2.81413, 3.79513e-03, -7.38425e-07, 7.19949e-11, -2.63189e-15, 4.6186e+04, + 6.52946] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: CH2(18) +- name: C2H4(21) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.65151, -5.35067e-03, 5.16486e-05, -6.36869e-08, 2.50743e-11, 5114.51, + 5.38561] + - [4.14446, 0.0102648, -3.61247e-06, 5.74009e-10, -3.39296e-14, 4190.59, + -1.14778] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 280.8 + diameter: 3.971 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H4(21) +- name: CH3O(24) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.71623, -2.83501e-03, 3.77227e-05, -4.73648e-08, 1.86739e-11, 1358.74, + 6.55373] + - [4.75205, 7.44944e-03, -2.70076e-06, 4.38793e-10, -2.64006e-14, 444.371, + -1.93362] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3O(24) +- name: CH3OO(26) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [2.93065, 8.68504e-03, 8.80315e-06, -1.39561e-08, 5.0294e-12, 227.483, + 12.8755] + - [2.88425, 0.0140068, -6.88364e-06, 1.6379e-09, -1.53129e-13, -20.0433, + 11.8153] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3OO(26) +- name: CH2CO(27) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.13241, 0.0181319, -1.74093e-05, 9.35336e-09, -2.01725e-12, -7148.09, + 13.3808] + - [5.75871, 6.35124e-03, -2.25955e-06, 3.62322e-10, -2.15856e-14, -8085.33, + -4.9649] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CO(27) +- name: C2H5(28) + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.11105, -2.63844e-03, 4.60475e-05, -5.64273e-08, 2.19028e-11, 1.30014e+04, + 4.99418] + - [4.41717, 0.0122704, -4.34558e-06, 6.94963e-10, -4.13531e-14, 1.21468e+04, + -0.387435] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H5(28) +- name: C2H3(29) + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.12502, 2.35137e-03, 2.36803e-05, -3.35092e-08, 1.39444e-11, 3.45243e+04, + 8.81538] + - [4.37211, 7.46869e-03, -2.64716e-06, 4.22753e-10, -2.44958e-14, 3.38052e+04, + 0.428772] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 209.0 + diameter: 4.1 + rotational-relaxation: 1.0 + note: NOx2018 + note: C2H3(29) +- name: CH3OOH(33) + composition: {C: 1, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [2.85837, 0.0159701, -2.52104e-06, -5.736e-09, 2.80535e-12, -1.6883e+04, + 12.897] + - [4.45931, 0.0141051, -6.53177e-06, 1.47663e-09, -1.32512e-13, -1.74301e+04, + 4.03867] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: NOx2018 + note: CH3OOH(33) +- name: CH2OOH(34) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2500.0] + data: + - [5.83127, -3.51771e-03, 4.54551e-05, -5.66903e-08, 2.21633e-11, 6061.87, + -0.579143] + - [6.98746, 9.00484e-03, -3.24367e-06, 5.24325e-10, -3.13587e-14, 5012.58, + -10.2619] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2OOH(34) +- name: C2H6(37) + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.14633, -4.42384e-03, 5.70676e-05, -6.76419e-08, 2.57224e-11, -1.15145e+04, + 3.26636] + - [3.97869, 0.0154587, -5.37527e-06, 8.59587e-10, -5.11298e-14, -1.24446e+04, + -0.62717] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 252.3 + diameter: 4.302 + rotational-relaxation: 1.5 + note: NOx2018 + note: C2H6(37) +- name: CH3CH2OO(40) + composition: {C: 2, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.50099, 6.87965e-03, 4.74144e-05, -6.92287e-08, 2.87395e-11, -5395.48, + 7.9149] + - [8.88872, 0.0135833, -4.91117e-06, 7.92343e-10, -4.73526e-14, -7441.07, + -19.079] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 395.0 + diameter: 4.037 + dipole: 1.3 + rotational-relaxation: 1.0 + note: NOx2018 + note: CH3CH2OO(40) +- name: CH2CHO(43) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.66874, 9.6233e-03, 1.60617e-05, -2.87682e-08, 1.2503e-11, 219.438, + 12.5694] + - [5.91637, 8.8465e-03, -3.14955e-06, 5.05413e-10, -3.01305e-14, -1047.8, + -6.1065] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CHO(43) +- name: CH3CO(45) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.03587, 8.77295e-04, 3.071e-05, -3.92476e-08, 1.52969e-11, -2682.07, + 7.86177] + - [5.31372, 9.17378e-03, -3.32204e-06, 5.39475e-10, -3.24524e-14, -3645.04, + -1.67576] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3CO(45) +- name: CH2CH2OH(47) + composition: {C: 2, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.20954, 9.12965e-03, 2.47462e-05, -3.92946e-08, 1.66541e-11, -4915.11, + 8.30445] + - [7.01349, 0.0120204, -4.21992e-06, 6.70676e-10, -3.97135e-14, -6161.62, + -8.62052] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 362.6 + diameter: 4.53 + rotational-relaxation: 1.5 + note: NOx2018 + note: CH2CH2OH(47) +- name: HCCO(51) + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.87608, 0.0221205, -3.58869e-05, 3.05403e-08, -1.01281e-11, 2.01634e+04, + 13.6968] + - [5.91479, 3.71409e-03, -1.30137e-06, 2.06473e-10, -1.21477e-14, 1.93596e+04, + -5.50567] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 + note: NOx2018 + note: HCCO(51) +- name: OCHO(65) + composition: {C: 1, H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [3.6286, 8.12496e-03, -1.41561e-06, -3.27952e-09, 1.61554e-12, -1.67478e+04, + 7.8317] + - [4.41052, 7.50888e-03, -4.2589e-06, 1.12761e-09, -1.14144e-13, -1.70298e+04, + 3.43148] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: OCHO(65) +- name: '[O]C[O](870)' + composition: {C: 1, H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1894.84, 5000.0] + data: + - [5.67714881, -7.71640142e-03, 2.71171189e-05, -1.79271415e-08, 3.39820021e-12, + 6337.73595, 0.967277151] + - [6.5200866, 0.0150026332, -1.02614352e-05, 2.04719117e-09, -1.37413584e-13, + 1620.31487, -15.2433141] + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 436.691 + diameter: 5.898 + note: Epsilon & sigma estimated with Tc=567.13 K, Pc=40.16 bar (from + Joback method) + note: '[O]C[O](870)' +- name: '[CH2][O](872)' + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.59, 5000.0] + data: + - [3.83181311, -1.75509771e-03, 2.70881578e-05, -3.50244873e-08, 1.36076239e-11, + 2.32171204e+04, 7.32599252] + - [6.54078368, 7.44593009e-04, 5.5224988e-07, -9.75307015e-11, 3.60498007e-15, + 2.20926041e+04, -8.86003262] + note: 'Thermo library: NOx2018 + radical(H3COJ) + radical(CsJOH)' + transport: + model: gas + geometry: nonlinear + well-depth: 366.34 + diameter: 5.189 + note: Epsilon & sigma estimated with Tc=475.77 K, Pc=49.45 bar (from + Joback method) + note: '[CH2][O](872)' +- name: C1OO1(879) + composition: {C: 1, H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 885.26, 5000.0] + data: + - [3.54049532, -0.0177444569, 1.31419446e-04, -1.83785275e-07, 7.77296386e-11, + -1973.82868, 7.10159602] + - [21.1787988, -0.0237532562, 1.67396498e-05, -3.3920162e-09, 2.31178036e-13, + -7984.13979, -92.1517483] + note: 'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + + group(Cs-OsOsHH) + ring(dioxirane)' + transport: + model: gas + geometry: nonlinear + well-depth: 362.248 + diameter: 5.143 + note: Epsilon & sigma estimated with Tc=470.45 K, Pc=50.23 bar (from + Joback method) + note: C1OO1(879) + +reactions: +- equation: H(3) + H(3) + M <=> H2(4) + M # Reaction 1 + type: three-body + rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, He(5): 0.0, N2: 0.0, H(3): 0.0, H2(4): 0.0, O2(2): 0.0, + H2O(8): 14.3} + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H2(4); +- equation: O2(2) + H(3) + H(3) <=> O2(2) + H2(4) # Reaction 2 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2(4); H(3), H2(4); +- equation: Ar + H2(4) <=> Ar + H(3) + H(3) # Reaction 3 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 104.38} + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); Ar, Ar; Ar, H(3); +- equation: He(5) + H2(4) <=> He(5) + H(3) + H(3) # Reaction 4 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 104.38} + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); He(5), He(5); He(5), H(3); +- equation: H(3) + H(3) + H2(4) <=> H2(4) + H2(4) # Reaction 5 + rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H2(4); H(3), H2(4); H(3), H2(4); +- equation: N2 + H(3) + H(3) <=> N2 + H2(4) # Reaction 6 + rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2, N2; H(3), H2(4); H(3), H2(4); +- equation: H(3) + H(3) + H(3) <=> H(3) + H2(4) # Reaction 7 + rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H(3); H(3), H(3); +- equation: O2(2) + H(3) + H(3) <=> OH(6) + OH(6) # Reaction 8 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), OH(6); H(3), OH(6); +- equation: O(7) + H(3) + M <=> OH(6) + M # Reaction 9 + type: three-body + rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2O(8): 5.0, H2(4): 2.5, CO(12): 1.9, CO2(13): 3.8, Ar: 0.75, + He(5): 0.75, O2(2): 0.0} + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H(3), OH(6); +- equation: O(7) + O2(2) + H(3) <=> O2(2) + OH(6) # Reaction 10 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), OH(6); O(7), OH(6); +- equation: H2O(8) + M <=> H(3) + OH(6) + M # Reaction 11 + type: three-body + rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} + efficiencies: {N2: 2.0, H2O(8): 0.0, H2(4): 3.0, He(5): 1.1, O2(2): 0.0, + CO(12): 1.9, CO2(13): 3.8} + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H(3); H2O(8), OH(6); +- equation: H2O(8) + H2O(8) <=> H(3) + OH(6) + H2O(8) # Reaction 12 + rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H2O(8); H2O(8), H(3); H2O(8), OH(6); +- equation: O2(2) + H(3) + OH(6) <=> O2(2) + H2O(8) # Reaction 13 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2O(8); OH(6), H2O(8); +- equation: O2(2) + H(3) (+M) <=> HO2(9) (+M) # Reaction 14 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2(4): 1.5, CO2(13): 3.61, He(5): 0.57, Ar: 0.72, H2O(8): 16.6} + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H(3), HO2(9); +- equation: O2(2) + H(3) <=> O(7) + OH(6) # Reaction 15 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), O(7); +- equation: OH(6) + OH(6) <=> O(7) + H2O(8) # Reaction 16 + rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); OH(6), O(7); +- equation: OH(6) + HO2(9) <=> O2(2) + H2O(8) # Reaction 17 + rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); OH(6), H2O(8); +- equation: O(7) + O(7) + M <=> O2(2) + M # Reaction 18 + type: three-body + rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, He(5): 0.0, N2: 2.0, H2O(8): 5.0, O3(11): 8.0, + O(7): 28.8, O2(2): 8.0} + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); O(7), O2(2); +- equation: Ar + O(7) + O(7) <=> Ar + O2(2) # Reaction 19 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1.788} + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); Ar, Ar; O(7), Ar; +- equation: He(5) + O(7) + O(7) <=> He(5) + O2(2) # Reaction 20 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1.788} + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); He(5), He(5); O(7), He(5); +- equation: O(7) + H2O(8) <=> H(3) + HO2(9) # Reaction 21 + rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); O(7), H(3); +- equation: OH(6) + H2O(8) <=> HO2(9) + H2(4) # Reaction 22 + rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); OH(6), H2(4); +- equation: H2O2(10) (+M) <=> OH(6) + OH(6) (+M) # Reaction 23 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} + Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} + efficiencies: {N2: 1.5, H2O(8): 7.5, H2O2(10): 7.7, H2(4): 3.7, He(5): 0.65, + O2(2): 1.2, CO(12): 2.8, CO2(13): 1.6} + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), OH(6); H2O2(10), OH(6); +- equation: H(3) + H2O2(10) <=> HO2(9) + H2(4) # Reaction 24 + rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); H(3), H2(4); +- equation: H(3) + H2O2(10) <=> OH(6) + H2O(8) # Reaction 25 + rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), H2O(8); H(3), OH(6); +- equation: O(7) + H2O2(10) <=> OH(6) + HO2(9) # Reaction 26 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); O(7), OH(6); +- equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) # Reaction 27 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) # Reaction 28 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} + note: |- + Reaction index: Chemkin #28; RMG #27 + Library reaction: primaryH2O2 +- equation: O(7) + H2(4) <=> H(3) + OH(6) # Reaction 29 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} + note: |- + Reaction index: Chemkin #29; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H2(4), H(3); +- equation: OH(6) + H2(4) <=> H(3) + H2O(8) # Reaction 30 + rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} + note: |- + Reaction index: Chemkin #30; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); H2(4), H(3); +- equation: O(7) + HO2(9) <=> O2(2) + OH(6) # Reaction 31 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #31; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); O(7), OH(6); +- equation: H(3) + HO2(9) <=> OH(6) + OH(6) # Reaction 32 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #32; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), OH(6); H(3), OH(6); +- equation: O2(2) + H2(4) <=> H(3) + HO2(9) # Reaction 33 + rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} + note: |- + Reaction index: Chemkin #33; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), H(3); +- equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) # Reaction 34 + duplicate: true + rate-constant: {A: 1.03e+14, b: 0.0, Ea: 11.04} + note: |- + Reaction index: Chemkin #34; RMG #33 + Library reaction: primaryH2O2 +- equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) # Reaction 35 + duplicate: true + rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1.409} + note: |- + Reaction index: Chemkin #35; RMG #33 + Library reaction: primaryH2O2 +- equation: HO2(9) + HO2(9) + M <=> O2(2) + H2O2(10) + M # Reaction 36 + type: three-body + rate-constant: {A: 6.84e+14, b: 0.0, Ea: -1.95} + note: |- + Reaction index: Chemkin #36; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), H2O2(10); HO2(9), O2(2); +- equation: HO2(9) + HO2(9) <=> O3(11) + H2O(8) # Reaction 37 + rate-constant: {A: 100.0, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #37; RMG #35 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O3(11); HO2(9), H2O(8); +- equation: O(7) + O2(2) + M <=> O3(11) + M # Reaction 38 + type: three-body + rate-constant: {A: 6.53e+17, b: -1.5, Ea: 0.0} + efficiencies: {Ar: 0.0, He(5): 0.0, O3(11): 2.5, O(7): 4.0, O2(2): 0.95} + note: |- + Reaction index: Chemkin #38; RMG #36 + Library reaction: primaryH2O2 + Flux pairs: O(7), O3(11); O2(2), O3(11); +- equation: Ar + O(7) + O2(2) <=> Ar + O3(11) # Reaction 39 + duplicate: true + rate-constant: {A: 4.29e+17, b: -1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #39; RMG #37 + Library reaction: primaryH2O2 +- equation: Ar + O(7) + O2(2) <=> Ar + O3(11) # Reaction 40 + duplicate: true + rate-constant: {A: 5.1e+21, b: -3.2, Ea: 0.0} + note: |- + Reaction index: Chemkin #40; RMG #37 + Library reaction: primaryH2O2 +- equation: He(5) + O(7) + O2(2) <=> He(5) + O3(11) # Reaction 41 + duplicate: true + rate-constant: {A: 4.29e+17, b: -1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #41; RMG #38 + Library reaction: primaryH2O2 +- equation: He(5) + O(7) + O2(2) <=> He(5) + O3(11) # Reaction 42 + duplicate: true + rate-constant: {A: 5.1e+21, b: -3.2, Ea: 0.0} + note: |- + Reaction index: Chemkin #42; RMG #38 + Library reaction: primaryH2O2 +- equation: O(7) + O3(11) <=> O2(2) + O2(2) # Reaction 43 + rate-constant: {A: 4.82e+12, b: 0.0, Ea: 4.094} + note: |- + Reaction index: Chemkin #43; RMG #39 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); O(7), O2(2); +- equation: O3(11) + H(3) <=> O2(2) + OH(6) # Reaction 44 + rate-constant: {A: 8.43e+13, b: 0.0, Ea: 0.934} + note: |- + Reaction index: Chemkin #44; RMG #40 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); H(3), OH(6); +- equation: O3(11) + H(3) <=> O(7) + HO2(9) # Reaction 45 + rate-constant: {A: 100.0, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #45; RMG #41 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); H(3), O(7); +- equation: O3(11) + OH(6) <=> O2(2) + HO2(9) # Reaction 46 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.87} + note: |- + Reaction index: Chemkin #46; RMG #42 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); OH(6), O2(2); +- equation: O3(11) + HO2(9) <=> O2(2) + O2(2) + OH(6) # Reaction 47 + rate-constant: {A: 5.85e-04, b: 4.57, Ea: -1.377} + note: |- + Reaction index: Chemkin #47; RMG #43 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); HO2(9), OH(6); HO2(9), O2(2); +- equation: O3(11) + H2(4) <=> OH(6) + HO2(9) # Reaction 48 + rate-constant: {A: 6.0e+10, b: 0.0, Ea: 20.0} + note: |- + Reaction index: Chemkin #48; RMG #44 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); H2(4), OH(6); +- equation: O2(2) + H2(4) <=> OH(6) + OH(6) # Reaction 49 + rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} + note: |- + Reaction index: Chemkin #49; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H2(4), OH(6); +- equation: O2(2) + H2(4) <=> O(7) + H2O(8) # Reaction 50 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} + note: |- + Reaction index: Chemkin #50; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(2), H2O(8); H2(4), O(7); +- equation: O2(2) + O2(2) + H2(4) <=> HO2(9) + HO2(9) # Reaction 51 + rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} + note: |- + Reaction index: Chemkin #51; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), HO2(9); O2(2), HO2(9); +- equation: O(7) + OH(6) + M <=> HO2(9) + M # Reaction 52 + type: three-body + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #52; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: O(7), HO2(9); OH(6), HO2(9); +- equation: H(3) + HO2(9) + M <=> H2O2(10) + M # Reaction 53 + type: three-body + rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} + note: |- + Reaction index: Chemkin #53; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2O2(10); HO2(9), H2O2(10); +- equation: O(7) + H2O2(10) <=> O2(2) + H2O(8) # Reaction 54 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #54; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), O2(2); O(7), H2O(8); +- equation: H(3) + CH3(17) (+M) <=> methane(1) (+M) # Reaction 55 + type: falloff + low-P-rate-constant: {A: 2.7e+35, b: -5.345, Ea: 3.38} + high-P-rate-constant: {A: 2.3e+14, b: 0.032, Ea: 0.144} + Troe: {A: 0.395, T3: 164.0, T1: 4250.0, T2: 1.25e+06} + efficiencies: {methane(1): 3.85, CO2(13): 4.0, C2H6(37): 4.5, H2O(8): 10.0, + H2(4): 4.0, He(5): 2.0, N2: 1.4, CO(12): 1.4, Ar: 0.61} + note: |- + Reaction index: Chemkin #55; RMG #84 + Library reaction: NOx2018 + Flux pairs: H(3), methane(1); CH3(17), methane(1); + Reaction library: 'NOx2018' +- equation: H(3) + methane(1) <=> H2(4) + CH3(17) # Reaction 56 + rate-constant: {A: 4100.0, b: 3.156, Ea: 8.755} + note: |- + Reaction index: Chemkin #56; RMG #85 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); H(3), H2(4); +- equation: O(7) + methane(1) <=> OH(6) + CH3(17) # Reaction 57 + rate-constant: {A: 4.4e+05, b: 2.5, Ea: 6.577} + note: |- + Reaction index: Chemkin #57; RMG #86 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); O(7), OH(6); +- equation: OH(6) + methane(1) <=> H2O(8) + CH3(17) # Reaction 58 + rate-constant: {A: 1.0e+06, b: 2.182, Ea: 2.506} + note: |- + Reaction index: Chemkin #58; RMG #87 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); OH(6), H2O(8); +- equation: HO2(9) + methane(1) <=> H2O2(10) + CH3(17) # Reaction 59 + rate-constant: {A: 4.7e+04, b: 2.5, Ea: 21.0} + note: |- + Reaction index: Chemkin #59; RMG #88 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); HO2(9), H2O2(10); +- equation: O2(2) + methane(1) <=> HO2(9) + CH3(17) # Reaction 60 + rate-constant: {A: 2.0e+05, b: 2.745, Ea: 51.714} + note: |- + Reaction index: Chemkin #60; RMG #89 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); O2(2), HO2(9); +- equation: O2(2) + CH3(17) <=> CH3OO(26) # Reaction 61 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.348e+20, b: -4.0, Ea: 0.0} + - {P: 1.0 atm, A: 5.0e+22, b: -3.85, Ea: 2.0} + - {P: 10.0 atm, A: 3.4e+21, b: -3.2, Ea: 2.3} + - {P: 20.0 atm, A: 4.1e+20, b: -2.94, Ea: 1.9} + - {P: 20.0 atm, A: 3.3e+29, b: -5.6, Ea: 6.85} + - {P: 50.0 atm, A: 2.8e+18, b: -2.2, Ea: 1.4} + - {P: 50.0 atm, A: 5.6e+28, b: -5.25, Ea: 6.85} + - {P: 100.0 atm, A: 1.1e+19, b: -2.3, Ea: 1.8} + - {P: 100.0 atm, A: 4.1e+30, b: -5.7, Ea: 8.75} + note: |- + Reaction index: Chemkin #61; RMG #109 + Library reaction: NOx2018 + Flux pairs: O2(2), CH3OO(26); CH3(17), CH3OO(26); +- equation: O(7) + CH3(17) <=> H(3) + CH2O(15) # Reaction 62 + rate-constant: {A: 6.9e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #62; RMG #97 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O(7), H(3); +- equation: OH(6) + CH3(17) <=> H2(4) + CH2O(15) # Reaction 63 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 3.9e+09, b: 0.254, Ea: -1.221} + - {P: 0.013158 atm, A: 2.0e+10, b: 0.06, Ea: -0.624} + - {P: 0.131579 atm, A: 2.8e+11, b: -0.25, Ea: 0.498} + - {P: 1.31579 atm, A: 3.6e+12, b: -0.532, Ea: 2.042} + - {P: 13.1579 atm, A: 2.2e+12, b: -0.432, Ea: 3.415} + - {P: 131.579 atm, A: 2.4e+09, b: 0.453, Ea: 3.791} + note: |- + Reaction index: Chemkin #63; RMG #102 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); OH(6), H2(4); +- equation: O2(2) + CH3(17) <=> OH(6) + CH2O(15) # Reaction 64 + rate-constant: {A: 1.9e+11, b: 0.0, Ea: 9.842} + note: |- + Reaction index: Chemkin #64; RMG #108 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O2(2), OH(6); +- equation: CH2OOH(34) <=> OH(6) + CH2O(15) # Reaction 65 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 9.6e+10, b: -0.925, Ea: 1.567} + - {P: 1.0 atm, A: 2.4e+12, b: -0.925, Ea: 1.567} + - {P: 10.0 atm, A: 2.5e+13, b: -0.927, Ea: 1.579} + - {P: 100.0 atm, A: 7.0e+14, b: -1.064, Ea: 1.744} + note: |- + Reaction index: Chemkin #65; RMG #214 + Library reaction: NOx2018 + Flux pairs: CH2OOH(34), OH(6); CH2OOH(34), CH2O(15); + Reaction library: 'NOx2018' +- equation: CH3OO(26) <=> CH2OOH(34) # Reaction 66 + rate-constant: {A: 4.71e+08, b: 1.45, Ea: 42.27} + note: |- + Reaction index: Chemkin #66; RMG #4478 + Template reaction: intra_H_migration + Flux pairs: CH3OO(26), CH2OOH(34); + Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training + This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H] + family: intra_H_migration +- equation: OH(6) + [CH2][O](872) <=> CH2OOH(34) # Reaction 67 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #67; RMG #4504 + Template reaction: R_Recombination + Flux pairs: OH(6), CH2OOH(34); [CH2][O](872), CH2OOH(34); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O +- equation: CH2O(15) + CH3(17) <=> [CH2][O](872) + CH3(17) # Reaction 68 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-5.955, -9.823e-04, -5.995e-04, -2.792e-04] + - [12.34, 3.049e-04, 1.907e-04, 9.248e-05] + - [0.01128, -2.962e-04, -1.778e-04, -8.034e-05] + - [-4.336e-03, -1.093e-04, -6.404e-05, -2.77e-05] + - [-1.839e-03, -3.587e-05, -1.981e-05, -7.549e-06] + - [-9.855e-05, -1.82e-05, -9.659e-06, -3.336e-06] + note: |- + Reaction index: Chemkin #68; RMG #4550 + PDep reaction: PDepNetwork #50 + Flux pairs: CH2O(15), [CH2][O](872); CH3(17), CH3(17); +- equation: '[CH2][O](872) <=> CH2O(15)' # Reaction 69 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.97, 1.285, -0.3969, 0.02855] + - [-0.5359, 0.4267, -7.817e-03, -0.03801] + - [-0.1833, 0.08154, 0.01795, -5.957e-03] + - [-0.06437, 0.01256, 6.074e-03, 3.039e-04] + - [-0.0217, 1.074e-03, 1.095e-03, 3.143e-04] + - [-6.881e-03, 4.39e-06, 6.483e-05, 2.395e-05] + note: |- + Reaction index: Chemkin #69; RMG #4570 + PDep reaction: PDepNetwork #52 + Flux pairs: [CH2][O](872), CH2O(15); +- equation: CH2O(15) (+M) <=> H2(4) + CO(12) (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 4.4e+38, b: -6.1, Ea: 93.932} + high-P-rate-constant: {A: 3.7e+13, b: 0.0, Ea: 71.969} + note: |- + Reaction index: Chemkin #70; RMG #65 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H2(4); CH2O(15), CO(12); + Reaction library: 'NOx2018' +- equation: H(3) + CH2O(15) <=> H(3) + H2(4) + CO(12) # Reaction 71 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 11.733} + - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 11.524} + - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 13.163} + note: |- + Reaction index: Chemkin #71; RMG #67 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); H(3), H(3); H(3), H2(4); +- equation: O(7) + CH2O(15) <=> H(3) + OH(6) + CO(12) # Reaction 72 + rate-constant: {A: 2.5e+21, b: -1.903, Ea: 22.674} + note: |- + Reaction index: Chemkin #72; RMG #69 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O(7), H(3); O(7), OH(6); +- equation: OH(6) + CH2O(15) <=> H(3) + H2O(8) + CO(12) # Reaction 73 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.0e+10, b: 0.911, Ea: 8.646} + - {P: 1.0 atm, A: 7.2e+10, b: 0.892, Ea: 9.31} + - {P: 10.0 atm, A: 8.4e+10, b: 0.879, Ea: 9.843} + note: |- + Reaction index: Chemkin #73; RMG #71 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); OH(6), H(3); OH(6), H2O(8); +- equation: HO2(9) + CH2O(15) <=> H(3) + H2O2(10) + CO(12) # Reaction 74 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.12} + note: |- + Reaction index: Chemkin #74; RMG #73 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); HO2(9), H(3); HO2(9), H2O2(10); +- equation: O2(2) + CH2O(15) <=> H(3) + HO2(9) + CO(12) # Reaction 75 + rate-constant: {A: 1.4e+15, b: 0.027, Ea: 56.388} + note: |- + Reaction index: Chemkin #75; RMG #75 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O2(2), H(3); O2(2), HO2(9); +- equation: O(7) + CH3(17) <=> H(3) + H2(4) + CO(12) # Reaction 76 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #76; RMG #98 + Library reaction: NOx2018 + Flux pairs: CH3(17), CO(12); O(7), H(3); O(7), H2(4); +- equation: CH2O(15) + CH3(17) <=> H(3) + CO(12) + methane(1) # Reaction 77 + rate-constant: {A: 1.9e+11, b: 0.887, Ea: 24.224} + note: |- + Reaction index: Chemkin #77; RMG #111 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); CH3(17), H(3); CH3(17), methane(1); +- equation: '[CH2][O](872) <=> H2(4) + CO(12)' # Reaction 78 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.924, -0.06199, -0.3868, 0.0201] + - [0.1353, 0.4918, 0.02749, -0.03632] + - [-0.06852, 0.07146, 0.02759, -6.825e-04] + - [-0.04685, 3.686e-03, 5.444e-03, 1.687e-03] + - [-0.01728, -6.231e-04, 6.304e-05, 1.715e-04] + - [-4.756e-03, 1.812e-04, -1.523e-04, -1.001e-04] + note: |- + Reaction index: Chemkin #78; RMG #4571 + PDep reaction: PDepNetwork #52 + Flux pairs: [CH2][O](872), H2(4); [CH2][O](872), CO(12); +- equation: CH2O(15) (+M) <=> H(3) + HCO(16) (+M) # Reaction 79 + type: falloff + low-P-rate-constant: {A: 1.3e+36, b: -5.5, Ea: 93.932} + high-P-rate-constant: {A: 8.0e+15, b: 0.0, Ea: 87.726} + note: |- + Reaction index: Chemkin #79; RMG #64 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H(3); CH2O(15), HCO(16); + Reaction library: 'NOx2018' +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 80 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.4e+23, b: -2.732, Ea: 16.379} + - {P: 1.0 atm, A: 1.4e+23, b: -2.355, Ea: 17.519} + - {P: 10.0 atm, A: 7.3e+23, b: -2.665, Ea: 17.634} + note: |- + Reaction index: Chemkin #80; RMG #66 + Library reaction: NOx2018 +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 81 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.1e+10, b: 1.057, Ea: 3.72} + - {P: 1.0 atm, A: 1.6e+15, b: -0.444, Ea: 5.682} + - {P: 10.0 atm, A: 4.2e+09, b: 1.294, Ea: 3.591} + note: |- + Reaction index: Chemkin #81; RMG #66 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 82 + duplicate: true + rate-constant: {A: 5.6e+31, b: -5.189, Ea: 19.968} + note: |- + Reaction index: Chemkin #82; RMG #68 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 83 + duplicate: true + rate-constant: {A: 1.4e+15, b: -0.53, Ea: 4.011} + note: |- + Reaction index: Chemkin #83; RMG #68 + Library reaction: NOx2018 +- equation: OH(6) + CH2O(15) <=> H2O(8) + HCO(16) # Reaction 84 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 3.6e+09, b: 1.167, Ea: -0.206} + - {P: 1.0 atm, A: 1.9e+09, b: 1.256, Ea: -0.302} + - {P: 10.0 atm, A: 1.1e+09, b: 1.33, Ea: -0.392} + note: |- + Reaction index: Chemkin #84; RMG #70 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); OH(6), H2O(8); +- equation: HO2(9) + CH2O(15) <=> H2O2(10) + HCO(16) # Reaction 85 + rate-constant: {A: 4.4e+08, b: 1.298, Ea: 12.129} + note: |- + Reaction index: Chemkin #85; RMG #72 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); HO2(9), H2O2(10); +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 86 + duplicate: true + rate-constant: {A: 1.8e+16, b: -0.639, Ea: 45.4} + note: |- + Reaction index: Chemkin #86; RMG #74 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 87 + duplicate: true + rate-constant: {A: 6.6e+08, b: 1.36, Ea: 37.324} + note: |- + Reaction index: Chemkin #87; RMG #74 + Library reaction: NOx2018 +- equation: HCO(16) (+M) <=> H(3) + CO(12) (+M) # Reaction 88 + type: falloff + low-P-rate-constant: {A: 7.4e+21, b: -2.36, Ea: 19.383} + high-P-rate-constant: {A: 4.9e+16, b: -0.93, Ea: 19.724} + Troe: {A: 0.103, T3: 139.0, T1: 1.09e+04, T2: 4550.0} + efficiencies: {methane(1): 5.0, CO2(13): 3.0, H2O(8): 15.0, H2(4): 2.0, + He(5): 1.3, O2(2): 1.5, N2: 1.5, CO(12): 1.5} + note: |- + Reaction index: Chemkin #88; RMG #76 + Library reaction: NOx2018 + Flux pairs: HCO(16), H(3); HCO(16), CO(12); + Reaction library: 'NOx2018' +- equation: H(3) + HCO(16) <=> H2(4) + CO(12) # Reaction 89 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #89; RMG #77 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); H(3), H2(4); +- equation: O(7) + HCO(16) <=> OH(6) + CO(12) # Reaction 90 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #90; RMG #78 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O(7), OH(6); +- equation: OH(6) + HCO(16) <=> H2O(8) + CO(12) # Reaction 91 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #91; RMG #80 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); OH(6), H2O(8); +- equation: O2(2) + HCO(16) <=> HO2(9) + CO(12) # Reaction 92 + rate-constant: {A: 6.9e+06, b: 1.9, Ea: -1.369} + note: |- + Reaction index: Chemkin #92; RMG #81 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O2(2), HO2(9); +- equation: HCO(16) + HCO(16) <=> CO(12) + CH2O(15) # Reaction 93 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #93; RMG #83 + Library reaction: NOx2018 + Flux pairs: HCO(16), CH2O(15); HCO(16), CO(12); +- equation: CH2O(15) + CH3(17) <=> HCO(16) + methane(1) # Reaction 94 + rate-constant: {A: 3.5e+05, b: 2.157, Ea: 6.234} + note: |- + Reaction index: Chemkin #94; RMG #110 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); CH3(17), methane(1); +- equation: HCO(16) + CH3(17) <=> CO(12) + methane(1) # Reaction 95 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 2.9e+18, b: -1.84, Ea: 2.134} + - {P: 0.1 atm, A: 8.7e+18, b: -1.97, Ea: 2.684} + - {P: 1.0 atm, A: 1.8e+20, b: -2.3, Ea: 4.781} + - {P: 10.0 atm, A: 1.1e+21, b: -2.45, Ea: 7.417} + note: |- + Reaction index: Chemkin #95; RMG #112 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); CH3(17), methane(1); +- equation: HCO(16) + HCO(16) => H2(4) + CO(12) + CO(12) # Reaction 96 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #96; RMG #1456 + Library reaction: CurranPentane + Flux pairs: HCO(16), CO(12); HCO(16), H2(4); HCO(16), CO(12); +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 97 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.4e+23, b: -2.732, Ea: 16.379} + - {P: 1.0 atm, A: 1.4e+23, b: -2.355, Ea: 17.519} + - {P: 10.0 atm, A: 7.3e+23, b: -2.665, Ea: 17.634} + note: |- + Reaction index: Chemkin #97; RMG #4266 + Library reaction: NOx2018 +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 98 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.1e+10, b: 1.057, Ea: 3.72} + - {P: 1.0 atm, A: 1.6e+15, b: -0.444, Ea: 5.682} + - {P: 10.0 atm, A: 4.2e+09, b: 1.294, Ea: 3.591} + note: |- + Reaction index: Chemkin #98; RMG #4266 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 99 + duplicate: true + rate-constant: {A: 5.6e+31, b: -5.189, Ea: 19.968} + note: |- + Reaction index: Chemkin #99; RMG #4267 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 100 + duplicate: true + rate-constant: {A: 1.4e+15, b: -0.53, Ea: 4.011} + note: |- + Reaction index: Chemkin #100; RMG #4267 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 101 + duplicate: true + rate-constant: {A: 1.8e+16, b: -0.639, Ea: 45.4} + note: |- + Reaction index: Chemkin #101; RMG #4268 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 102 + duplicate: true + rate-constant: {A: 6.6e+08, b: 1.36, Ea: 37.324} + note: |- + Reaction index: Chemkin #102; RMG #4268 + Library reaction: NOx2018 +- equation: '[CH2][O](872) <=> H(3) + HCO(16)' # Reaction 103 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.578, 0.4568, -0.3051, -9.082e-03] + - [1.737, 0.2424, 0.05196, 1.453e-03] + - [-0.1091, 0.02619, 8.072e-03, 1.035e-03] + - [-0.02907, 1.334e-03, -2.942e-04, -4.156e-04] + - [-7.27e-03, -2.603e-04, -4.427e-04, -2.812e-04] + - [-1.664e-03, -3.948e-05, -1.26e-04, -9.418e-05] + note: |- + Reaction index: Chemkin #103; RMG #4572 + PDep reaction: PDepNetwork #52 + Flux pairs: [CH2][O](872), H(3); [CH2][O](872), HCO(16); +- equation: HO2(9) + HCO(16) <=> H2O2(10) + CO(12) # Reaction 104 + rate-constant: {A: 5.12e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #104; RMG #4575 + Template reaction: CO_Disproportionation + Flux pairs: HO2(9), H2O2(10); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +- equation: H(3) + CH3OOH(33) <=> H2(4) + CH2OOH(34) # Reaction 105 + rate-constant: {A: 5.4e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #105; RMG #191 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); H(3), H2(4); +- equation: H(3) + CH3OOH(33) <=> H2(4) + CH3OO(26) # Reaction 106 + rate-constant: {A: 5.4e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #106; RMG #192 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); H(3), H2(4); +- equation: O(7) + CH3OOH(33) <=> OH(6) + CH2OOH(34) # Reaction 107 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #107; RMG #194 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); O(7), OH(6); +- equation: O(7) + CH3OOH(33) <=> OH(6) + CH3OO(26) # Reaction 108 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #108; RMG #195 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); O(7), OH(6); +- equation: OH(6) + CH3OOH(33) <=> H2O(8) + CH3OO(26) # Reaction 109 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: -0.437} + note: |- + Reaction index: Chemkin #109; RMG #196 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); OH(6), H2O(8); +- equation: OH(6) + CH3OOH(33) <=> H2O(8) + CH2OOH(34) # Reaction 110 + rate-constant: {A: 7.2e+11, b: 0.0, Ea: -0.258} + note: |- + Reaction index: Chemkin #110; RMG #197 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); OH(6), H2O(8); +- equation: HO2(9) + CH3OOH(33) <=> H2O2(10) + CH3OO(26) # Reaction 111 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #111; RMG #198 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); HO2(9), H2O2(10); +- equation: HO2(9) + CH3OO(26) <=> O2(2) + CH3OOH(33) # Reaction 112 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: -1.49} + note: |- + Reaction index: Chemkin #112; RMG #202 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); HO2(9), O2(2); +- equation: CH3(17) + CH3OOH(33) <=> CH3OO(26) + methane(1) # Reaction 113 + rate-constant: {A: 1.6e-03, b: 4.322, Ea: -0.235} + note: |- + Reaction index: Chemkin #113; RMG #204 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); CH3(17), methane(1); +- equation: CH2O(15) + CH3OO(26) <=> HCO(16) + CH3OOH(33) # Reaction 114 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #114; RMG #208 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH2O(15), HCO(16); +- equation: CH2O(15) + CH3OO(26) <=> H(3) + CO(12) + CH3OOH(33) # Reaction 115 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.133} + note: |- + Reaction index: Chemkin #115; RMG #209 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH2O(15), H(3); CH2O(15), CO(12); +- equation: H(3) + CH2OOH(34) <=> CH3OOH(33) # Reaction 116 + rate-constant: {A: 7.88213e+12, b: 0.315, Ea: 0.0} + note: |- + Reaction index: Chemkin #116; RMG #4510 + Template reaction: R_Recombination + Flux pairs: CH2OOH(34), CH3OOH(33); H(3), CH3OOH(33); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O +- equation: O2(2) + CH3OOH(33) <=> HO2(9) + CH2OOH(34) # Reaction 117 + rate-constant: {A: 3.6e+05, b: 2.27, Ea: 49.297} + note: |- + Reaction index: Chemkin #117; RMG #4517 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); O2(2), HO2(9); + From training reaction 199 used for C/H3/O;O2b + Exact match found for rate rule [C/H3/O;O2b] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: HO2(9) + CH3OOH(33) <=> H2O2(10) + CH2OOH(34) # Reaction 118 + rate-constant: {A: 3.5e-04, b: 4.85, Ea: 10.767} + note: |- + Reaction index: Chemkin #118; RMG #4520 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); HO2(9), H2O2(10); + From training reaction 197 used for C/H3/O;O_rad/NonDeO + Exact match found for rate rule [C/H3/O;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3(17) + CH3OOH(33) <=> CH2OOH(34) + methane(1) # Reaction 119 + rate-constant: {A: 2.19e-07, b: 5.58, Ea: 3.896} + note: |- + Reaction index: Chemkin #119; RMG #4521 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); CH3(17), methane(1); + From training reaction 201 used for C/H3/O;C_methyl + Exact match found for rate rule [C/H3/O;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2O(15) + CH2OOH(34) <=> HCO(16) + CH3OOH(33) # Reaction 120 + rate-constant: {A: 12.98364, b: 3.38, Ea: 9.04} + note: |- + Reaction index: Chemkin #120; RMG #4535 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(34), CH3OOH(33); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HCO(16) + CH3OO(26) <=> CO(12) + CH3OOH(33) # Reaction 121 + rate-constant: {A: 5.12e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #121; RMG #4611 + Template reaction: CO_Disproportionation + Flux pairs: HCO(16), CO(12); CH3OO(26), CH3OOH(33); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +- equation: HCO(16) + CH2OOH(34) <=> CO(12) + CH3OOH(33) # Reaction 122 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #122; RMG #4618 + Template reaction: CO_Disproportionation + Flux pairs: HCO(16), CO(12); CH2OOH(34), CH3OOH(33); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_Sp-5O-4C +- equation: HO2(9) + CH3(17) <=> CH3OOH(33) # Reaction 123 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.183, 1.497, -1.959e-03, -9.138e-04] + - [-0.3285, 2.24e-03, 1.367e-03, 6.359e-04] + - [-0.1034, 7.998e-05, 4.967e-05, 2.385e-05] + - [-0.03362, 5.151e-05, 3.138e-05, 1.456e-05] + - [5.922e-03, -7.826e-05, -4.774e-05, -2.22e-05] + - [0.01348, -8.663e-05, -5.28e-05, -2.452e-05] + note: |- + Reaction index: Chemkin #123; RMG #4635 + PDep reaction: PDepNetwork #38 + Flux pairs: HO2(9), CH3OOH(33); CH3(17), CH3OOH(33); +- equation: H(3) + CH3OO(26) <=> HO2(9) + CH3(17) # Reaction 124 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.893, -3.585e-04, -2.197e-04, -1.03e-04] + - [1.02, 2.874e-04, 1.761e-04, 8.253e-05] + - [0.1738, 3.482e-06, 2.147e-06, 1.019e-06] + - [0.04844, -5.496e-07, -3.374e-07, -1.587e-07] + - [6.86e-03, -9.332e-06, -5.717e-06, -2.68e-06] + - [-4.378e-03, -8.236e-06, -5.045e-06, -2.364e-06] + note: |- + Reaction index: Chemkin #124; RMG #4640 + PDep reaction: PDepNetwork #41 + Flux pairs: CH3OO(26), CH3(17); H(3), HO2(9); +- equation: H(3) + CH3OO(26) <=> CH3OOH(33) # Reaction 125 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.257, 1.5, -2.609e-04, -1.223e-04] + - [-0.04902, 2.931e-04, 1.795e-04, 8.414e-05] + - [-0.05136, 1.841e-05, 1.129e-05, 5.305e-06] + - [-0.01707, 4.418e-06, 2.706e-06, 1.268e-06] + - [0.01102, -1.111e-05, -6.808e-06, -3.191e-06] + - [0.01435, -1.057e-05, -6.473e-06, -3.033e-06] + note: |- + Reaction index: Chemkin #125; RMG #4639 + PDep reaction: PDepNetwork #41 + Flux pairs: H(3), CH3OOH(33); CH3OO(26), CH3OOH(33); +- equation: CH2OOH(34) + CH3OOH(33) <=> CH3OO(26) + CH3OOH(33) # Reaction 126 + rate-constant: {A: 8.479371e-07, b: 5.286, Ea: 0.124} + note: |- + Reaction index: Chemkin #126; RMG #4645 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); CH2OOH(34), CH3OOH(33); + Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: OH(6) + CH3(17) <=> H(3) + CH3O(24) # Reaction 127 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 0.013158 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 0.131579 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 1.31579 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 13.1579 atm, A: 1.0e+09, b: 1.034, Ea: 11.97} + - {P: 131.579 atm, A: 3.1e+09, b: 0.922, Ea: 12.981} + note: |- + Reaction index: Chemkin #127; RMG #104 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); OH(6), H(3); +- equation: HO2(9) + CH3(17) <=> OH(6) + CH3O(24) # Reaction 128 + rate-constant: {A: 1.0e+12, b: 0.269, Ea: -0.688} + note: |- + Reaction index: Chemkin #128; RMG #106 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); HO2(9), OH(6); +- equation: O2(2) + CH3(17) <=> O(7) + CH3O(24) # Reaction 129 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 28.297} + note: |- + Reaction index: Chemkin #129; RMG #107 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); O2(2), O(7); +- equation: CH3O(24) (+M) <=> H(3) + CH2O(15) (+M) # Reaction 130 + type: falloff + low-P-rate-constant: {A: 6.0e+16, b: -0.547, Ea: 18.012} + high-P-rate-constant: {A: 1.1e+10, b: 1.21, Ea: 24.069} + Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2340.0} + efficiencies: {methane(1): 2.0, CO2(13): 2.0, H2O(8): 6.0, H2(4): 2.0, + He(5): 0.67, O2(2): 1.0, CO(12): 1.5, Ar: 0.85} + note: |- + Reaction index: Chemkin #130; RMG #180 + Library reaction: NOx2018 + Flux pairs: CH3O(24), H(3); CH3O(24), CH2O(15); + Reaction library: 'NOx2018' +- equation: H(3) + CH3O(24) <=> H2(4) + CH2O(15) # Reaction 131 + rate-constant: {A: 7.6e+08, b: 1.5, Ea: -0.519} + note: |- + Reaction index: Chemkin #131; RMG #181 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); H(3), H2(4); +- equation: O(7) + CH3O(24) <=> OH(6) + CH2O(15) # Reaction 132 + rate-constant: {A: 3.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #132; RMG #182 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); O(7), OH(6); +- equation: OH(6) + CH3O(24) <=> H2O(8) + CH2O(15) # Reaction 133 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #133; RMG #183 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); OH(6), H2O(8); +- equation: HO2(9) + CH3O(24) <=> H2O2(10) + CH2O(15) # Reaction 134 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #134; RMG #184 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); HO2(9), H2O2(10); +- equation: O2(2) + CH3O(24) <=> HO2(9) + CH2O(15) # Reaction 135 + rate-constant: {A: 0.48, b: 3.567, Ea: -1.055} + note: |- + Reaction index: Chemkin #135; RMG #185 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); O2(2), HO2(9); +- equation: CH3(17) + CH3O(24) <=> CH2O(15) + methane(1) # Reaction 136 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #136; RMG #187 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); CH3(17), methane(1); +- equation: CH3OOH(33) (+M) <=> OH(6) + CH3O(24) (+M) # Reaction 137 + type: falloff + low-P-rate-constant: {A: 3.9e+42, b: -7.502, Ea: 46.73} + high-P-rate-constant: {A: 4.1e+19, b: -1.153, Ea: 44.226} + Troe: {A: 0.8375, T3: 3.66e+04, T1: 499.0, T2: 9990.0} + note: |- + Reaction index: Chemkin #137; RMG #190 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), OH(6); CH3OOH(33), CH3O(24); + Reaction library: 'NOx2018' +- equation: H(3) + CH3OOH(33) <=> H2O(8) + CH3O(24) # Reaction 138 + rate-constant: {A: 1.2e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #138; RMG #193 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3O(24); H(3), H2O(8); +- equation: H(3) + CH3OO(26) <=> OH(6) + CH3O(24) # Reaction 139 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #139; RMG #199 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); H(3), OH(6); +- equation: O(7) + CH3OO(26) <=> O2(2) + CH3O(24) # Reaction 140 + rate-constant: {A: 2.9e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #140; RMG #200 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); O(7), O2(2); +- equation: CH3(17) + CH3OO(26) <=> CH3O(24) + CH3O(24) # Reaction 141 + rate-constant: {A: 5.1e+12, b: 0.0, Ea: -1.411} + note: |- + Reaction index: Chemkin #141; RMG #203 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); CH3(17), CH3O(24); +- equation: CH3O(24) + CH3OO(26) <=> CH2O(15) + CH3OOH(33) # Reaction 142 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #142; RMG #210 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH3O(24), CH2O(15); +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 143 + duplicate: true + rate-constant: {A: 1.1e+18, b: -2.4, Ea: 1.8} + note: |- + Reaction index: Chemkin #143; RMG #212 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 144 + duplicate: true + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.8} + note: |- + Reaction index: Chemkin #144; RMG #212 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 145 + duplicate: true + rate-constant: {A: 1.1e+18, b: -2.4, Ea: 1.8} + note: |- + Reaction index: Chemkin #145; RMG #4273 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 146 + duplicate: true + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.8} + note: |- + Reaction index: Chemkin #146; RMG #4273 + Library reaction: NOx2018 +- equation: O(7) + CH3O(24) <=> CH3OO(26) # Reaction 147 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.49, 0.5949, -0.08023, 2.574e-03] + - [-0.484, 0.4513, 8.37e-03, -7.969e-03] + - [-0.2834, 0.09135, 0.01679, 6.56e-04] + - [-0.1007, 9.287e-03, 3.429e-03, 9.153e-04] + - [-0.03017, -6.457e-04, -7.585e-06, 7.592e-05] + - [-7.949e-03, -5.889e-04, -1.249e-04, -4.043e-05] + note: |- + Reaction index: Chemkin #147; RMG #4695 + PDep reaction: PDepNetwork #83 + Flux pairs: O(7), CH3OO(26); CH3O(24), CH3OO(26); +- equation: HCO(16) + CH3O(24) <=> CH2O(15) + CH2O(15) # Reaction 148 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #148; RMG #4499 + Template reaction: Disproportionation + Flux pairs: CH3O(24), CH2O(15); HCO(16), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(16) + [CH2][O](872) <=> CO(12) + CH3O(24) # Reaction 149 + rate-constant: {A: 2.31568e+12, b: 0.274, Ea: 0.0} + note: |- + Reaction index: Chemkin #149; RMG #4626 + Template reaction: CO_Disproportionation + Flux pairs: HCO(16), CO(12); [CH2][O](872), CH3O(24); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O +- equation: CH3O(24) + CH2OOH(34) <=> CH2O(15) + CH3OOH(33) # Reaction 150 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #150; RMG #4647 + Template reaction: Disproportionation + Flux pairs: CH2OOH(34), CH3OOH(33); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: O(7) + CH3(17) <=> CH3O(24) # Reaction 151 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.303, 1.5, -2.411e-04, -1.13e-04] + - [-0.1388, 3.351e-04, 2.053e-04, 9.622e-05] + - [-6.995e-03, -3.352e-05, -2.051e-05, -9.597e-06] + - [0.02257, -1.464e-05, -8.973e-06, -4.209e-06] + - [0.0135, -2.321e-06, -1.423e-06, -6.683e-07] + - [2.827e-03, 1.987e-06, 1.217e-06, 5.703e-07] + note: |- + Reaction index: Chemkin #151; RMG #4656 + PDep reaction: PDepNetwork #37 + Flux pairs: O(7), CH3O(24); CH3(17), CH3O(24); +- equation: H(3) + [CH2][O](872) <=> O(7) + CH3(17) # Reaction 152 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.291, -2.763e-04, -1.693e-04, -7.937e-05] + - [0.6312, 2.574e-04, 1.577e-04, 7.392e-05] + - [0.1527, -2.984e-05, -1.827e-05, -8.555e-06] + - [0.02888, -1.05e-05, -6.439e-06, -3.021e-06] + - [6.165e-03, -1.011e-06, -6.199e-07, -2.912e-07] + - [3.4e-03, 1.679e-06, 1.029e-06, 4.822e-07] + note: |- + Reaction index: Chemkin #152; RMG #4665 + PDep reaction: PDepNetwork #54 + Flux pairs: [CH2][O](872), CH3(17); H(3), O(7); +- equation: H(3) + [CH2][O](872) <=> H(3) + CH2O(15) # Reaction 153 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.33, -3.123e-04, -1.913e-04, -8.971e-05] + - [0.08713, 2.709e-04, 1.66e-04, 7.78e-05] + - [0.01336, -2.679e-05, -1.64e-05, -7.676e-06] + - [2.63e-03, -1.182e-05, -7.243e-06, -3.398e-06] + - [6.658e-04, -1.677e-06, -1.028e-06, -4.827e-07] + - [2.639e-04, 1.8e-06, 1.103e-06, 5.17e-07] + note: |- + Reaction index: Chemkin #153; RMG #4666 + PDep reaction: PDepNetwork #54 + Flux pairs: [CH2][O](872), CH2O(15); H(3), H(3); +- equation: H(3) + [CH2][O](872) <=> CH3O(24) # Reaction 154 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.052, 1.5, -1.942e-04, -9.106e-05] + - [-0.361, 2.702e-04, 1.655e-04, 7.759e-05] + - [-0.04357, -2.688e-05, -1.646e-05, -7.703e-06] + - [0.01502, -1.206e-05, -7.389e-06, -3.466e-06] + - [0.01156, -1.826e-06, -1.12e-06, -5.257e-07] + - [2.007e-03, 1.766e-06, 1.082e-06, 5.072e-07] + note: |- + Reaction index: Chemkin #154; RMG #4664 + PDep reaction: PDepNetwork #54 + Flux pairs: H(3), CH3O(24); [CH2][O](872), CH3O(24); +- equation: '[CH2][O](872) + CH3O(24) <=> CH2O(15) + CH3O(24)' # Reaction 155 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #155; RMG #4670 + Template reaction: Disproportionation + Flux pairs: CH3O(24), CH3O(24); [CH2][O](872), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH2(18) + methane(1) <=> CH3(17) + CH3(17) # Reaction 156 + rate-constant: {A: 4.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #156; RMG #90 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); CH2(18), CH3(17); +- equation: CH3(17) + M <=> H(3) + CH2(18) + M # Reaction 157 + type: three-body + rate-constant: {A: 2.2e+15, b: 0.0, Ea: 82.659} + note: |- + Reaction index: Chemkin #157; RMG #94 + Library reaction: NOx2018 + Flux pairs: CH3(17), H(3); CH3(17), CH2(18); +- equation: H(3) + CH3(17) <=> H2(4) + CH2(18) # Reaction 158 + rate-constant: {A: 1.2e+06, b: 2.43, Ea: 11.941} + note: |- + Reaction index: Chemkin #158; RMG #95 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(18); H(3), H2(4); +- equation: OH(6) + CH3(17) <=> H2O(8) + CH2(18) # Reaction 159 + rate-constant: {A: 4.3e+04, b: 2.568, Ea: 3.997} + note: |- + Reaction index: Chemkin #159; RMG #99 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(18); OH(6), H2O(8); +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 160 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #160; RMG #122 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 161 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #161; RMG #122 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H2(4) + CO(12) # Reaction 162 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #162; RMG #123 + Library reaction: NOx2018 + Flux pairs: CH2(18), CO(12); O(7), H2(4); +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 163 + duplicate: true + rate-constant: {A: 2.8e+13, b: 0.123, Ea: -0.161} + note: |- + Reaction index: Chemkin #163; RMG #124 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 164 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #164; RMG #124 + Library reaction: NOx2018 +- equation: O2(2) + CH2(18) <=> O(7) + CH2O(15) # Reaction 165 + rate-constant: {A: 2.2e+09, b: 1.08, Ea: 1.196} + note: |- + Reaction index: Chemkin #165; RMG #127 + Library reaction: NOx2018 + Flux pairs: CH2(18), CH2O(15); O2(2), O(7); +- equation: O2(2) + CH2(18) <=> OH(6) + HCO(16) # Reaction 166 + rate-constant: {A: 1.06e+13, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #166; RMG #1485 + Library reaction: CurranPentane + Flux pairs: CH2(18), HCO(16); O2(2), OH(6); +- equation: HO2(9) + CH2(18) <=> OH(6) + CH2O(15) # Reaction 167 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #167; RMG #4229 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CH2O(15); HO2(9), OH(6); +- equation: O2(2) + CH2(18) <=> H(3) + OH(6) + CO(12) # Reaction 168 + rate-constant: {A: 2.643e+12, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #168; RMG #4230 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO(12); O2(2), H(3); O2(2), OH(6); +- equation: O2(2) + CH2(18) <=> H2O(8) + CO(12) # Reaction 169 + rate-constant: {A: 5.2e+11, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #169; RMG #4232 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO(12); O2(2), H2O(8); +- equation: CH2(18) + CH2O(15) <=> HCO(16) + CH3(17) # Reaction 170 + rate-constant: {A: 0.074, b: 4.21, Ea: 1.12} + note: |- + Reaction index: Chemkin #170; RMG #4238 + Library reaction: FFCM1(-) + Flux pairs: CH2O(15), HCO(16); CH2(18), CH3(17); +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 171 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #171; RMG #4270 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 172 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #172; RMG #4270 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 173 + duplicate: true + rate-constant: {A: 2.8e+13, b: 0.123, Ea: -0.161} + note: |- + Reaction index: Chemkin #173; RMG #4271 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 174 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #174; RMG #4271 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> O(7) + CH3(17) # Reaction 175 + rate-constant: {A: 9.71336e+05, b: 1.974, Ea: 3.557} + note: |- + Reaction index: Chemkin #175; RMG #4469 + Template reaction: H_Abstraction + Flux pairs: OH(6), O(7); CH2(18), CH3(17); + Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: H2O2(10) + CH2(18) <=> HO2(9) + CH3(17) # Reaction 176 + rate-constant: {A: 1.74e+13, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #176; RMG #4470 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); CH2(18), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(9) + CH2(18) <=> O2(2) + CH3(17) # Reaction 177 + rate-constant: {A: 1.298078e+08, b: 0.805, Ea: 1.37} + note: |- + Reaction index: Chemkin #177; RMG #4472 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); CH2(18), CH3(17); + Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH2_triplet] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH2(18) + CH3OOH(33) <=> CH3(17) + CH3OO(26) # Reaction 178 + rate-constant: {A: 1.119285e+07, b: 1.55, Ea: 5.845} + note: |- + Reaction index: Chemkin #178; RMG #4485 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); CH2(18), CH3(17); + Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: CH2(18) + CH3O(24) <=> CH2O(15) + CH3(17) # Reaction 179 + rate-constant: {A: 1.5e+09, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #179; RMG #4496 + Template reaction: Disproportionation + Flux pairs: CH3O(24), CH2O(15); CH2(18), CH3(17); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: HO2(9) + CH2(18) <=> CH2OOH(34) # Reaction 180 + rate-constant: {A: 1.355705e+09, b: 1.408, Ea: 0.0} + note: |- + Reaction index: Chemkin #180; RMG #4502 + Template reaction: Birad_R_Recombination + Flux pairs: HO2(9), CH2OOH(34); CH2(18), CH2OOH(34); + Estimated using an average for rate rule [O_rad/NonDe;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. +- equation: CH2(18) + CH3OOH(33) <=> CH3(17) + CH2OOH(34) # Reaction 181 + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.305} + note: |- + Reaction index: Chemkin #181; RMG #4524 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); CH2(18), CH3(17); + Estimated using template [C/H3/O;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: HCO(16) + CH2(18) <=> CO(12) + CH3(17) # Reaction 182 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #182; RMG #4576 + Template reaction: CO_Disproportionation + Flux pairs: CH2(18), CH3(17); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C +- equation: O2(2) + CH2(18) <=> O(7) + [CH2][O](872) # Reaction 183 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [5.797, -3.595e-05, -2.203e-05, -1.034e-05] + - [3.263, 2.205e-05, 1.351e-05, 6.338e-06] + - [0.128, 1.042e-06, 6.386e-07, 2.996e-07] + - [0.02036, 4.105e-08, 2.517e-08, 1.182e-08] + - [0.01658, -3.094e-08, -1.896e-08, -8.895e-09] + - [-1.952e-03, -5.24e-08, -3.212e-08, -1.506e-08] + note: |- + Reaction index: Chemkin #183; RMG #4714 + PDep reaction: PDepNetwork #87 + Flux pairs: CH2(18), [CH2][O](872); O2(2), O(7); +- equation: O2(2) + CH2(18) <=> C1OO1(879) # Reaction 184 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.367, 1.5, -5.439e-05, -2.551e-05] + - [-0.1531, 5.259e-05, 3.223e-05, 1.512e-05] + - [0.08741, 1.553e-06, 9.521e-07, 4.47e-07] + - [0.04049, 1.189e-07, 7.292e-08, 3.422e-08] + - [0.01074, 7.785e-08, 4.771e-08, 2.238e-08] + - [7.378e-03, -9.395e-08, -5.757e-08, -2.7e-08] + note: |- + Reaction index: Chemkin #184; RMG #4716 + PDep reaction: PDepNetwork #87 + Flux pairs: O2(2), C1OO1(879); CH2(18), C1OO1(879); +- equation: CH3(17) + CH3(17) (+M) <=> C2H6(37) (+M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 1.269e+41, b: -7.0, Ea: 2.762} + high-P-rate-constant: {A: 9.5e+14, b: -0.538, Ea: 0.179} + Troe: {A: 0.62, T3: 73.0, T1: 1180.0, T2: 1.0e+30} + note: |- + Reaction index: Chemkin #185; RMG #225 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H6(37); CH3(17), C2H6(37); + Reaction library: 'NOx2018' +- equation: O2(2) + CH2(18) <=> [O]C[O](870) # Reaction 186 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.824, 1.5, -5.687e-05, -2.667e-05] + - [-0.1761, 5.48e-05, 3.358e-05, 1.575e-05] + - [-0.04959, 1.586e-06, 9.723e-07, 4.565e-07] + - [-0.0145, 1.202e-07, 7.368e-08, 3.458e-08] + - [-5.113e-03, 7.539e-08, 4.62e-08, 2.167e-08] + - [-1.286e-03, -9.423e-08, -5.775e-08, -2.709e-08] + note: |- + Reaction index: Chemkin #186; RMG #4721 + PDep reaction: PDepNetwork #87 + Flux pairs: O2(2), [O]C[O](870); CH2(18), [O]C[O](870); +- equation: '[O]C[O](870) <=> C1OO1(879)' # Reaction 187 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.638, 1.568, 0.03118, 7.336e-03] + - [-0.9065, 0.08324, 0.03975, 0.01039] + - [-0.2773, 0.03577, 0.01646, 3.896e-03] + - [-0.07752, 0.01534, 6.301e-03, 8.719e-04] + - [-0.02042, 7.093e-03, 2.604e-03, 7.613e-05] + - [-5.033e-03, 3.338e-03, 1.113e-03, -7.43e-05] + note: |- + Reaction index: Chemkin #187; RMG #4824 + PDep reaction: PDepNetwork #100 + Flux pairs: [O]C[O](870), C1OO1(879); +- equation: O(7) + CH2O(15) <=> [O]C[O](870) # Reaction 188 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.998, 1.497, -2.123e-03, -9.889e-04] + - [0.678, 3.283e-03, 2.001e-03, 9.294e-04] + - [-0.093, -3.179e-04, -1.917e-04, -8.727e-05] + - [-0.03232, -2.139e-05, -1.346e-05, -6.607e-06] + - [-0.01012, -7.792e-06, -4.755e-06, -2.213e-06] + - [-3.008e-03, -1.322e-06, -8.139e-07, -3.85e-07] + note: |- + Reaction index: Chemkin #188; RMG #4760 + PDep reaction: PDepNetwork #48 + Flux pairs: O(7), [O]C[O](870); CH2O(15), [O]C[O](870); +- equation: O(7) + CH2O(15) <=> C1OO1(879) # Reaction 189 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [5.99, 1.496, -2.237e-03, -1.042e-03] + - [0.6125, 3.337e-03, 2.034e-03, 9.443e-04] + - [0.01627, -2.986e-04, -1.798e-04, -8.167e-05] + - [0.01458, -1.726e-05, -1.092e-05, -5.415e-06] + - [6.935e-03, -8.094e-06, -4.936e-06, -2.294e-06] + - [4.213e-03, -1.804e-06, -1.109e-06, -5.227e-07] + note: |- + Reaction index: Chemkin #189; RMG #4761 + PDep reaction: PDepNetwork #48 + Flux pairs: O(7), C1OO1(879); CH2O(15), C1OO1(879); +- equation: O(7) + [CH2][O](872) <=> O(7) + CH2O(15) # Reaction 190 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.04, -5.745e-06, -3.521e-06, -1.652e-06] + - [0.1607, 1.476e-06, 9.047e-07, 4.244e-07] + - [0.04068, 1.101e-07, 6.748e-08, 3.166e-08] + - [4.947e-03, 5.484e-08, 3.361e-08, 1.577e-08] + - [6.165e-04, 3.307e-08, 2.027e-08, 9.507e-09] + - [-6.626e-05, 3.172e-08, 1.944e-08, 9.12e-09] + note: |- + Reaction index: Chemkin #190; RMG #4771 + PDep reaction: PDepNetwork #57 + Flux pairs: [CH2][O](872), CH2O(15); O(7), O(7); +- equation: O(7) + [CH2][O](872) <=> [O]C[O](870) # Reaction 191 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.575, 1.5, -3.583e-06, -1.681e-06] + - [0.2007, 1.357e-06, 8.315e-07, 3.901e-07] + - [0.03534, 6.46e-08, 3.96e-08, 1.858e-08] + - [4.573e-03, 4.192e-08, 2.57e-08, 1.205e-08] + - [-1.234e-03, 3.141e-08, 1.925e-08, 9.031e-09] + - [-2.576e-03, 3.328e-08, 2.04e-08, 9.568e-09] + note: |- + Reaction index: Chemkin #191; RMG #4769 + PDep reaction: PDepNetwork #57 + Flux pairs: O(7), [O]C[O](870); [CH2][O](872), [O]C[O](870); +- equation: O(7) + [CH2][O](872) <=> C1OO1(879) # Reaction 192 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [4.49, 1.5, -3.66e-06, -1.717e-06] + - [0.5165, 1.259e-06, 7.716e-07, 3.619e-07] + - [0.1551, 2.931e-08, 1.796e-08, 8.427e-09] + - [0.06025, 3.103e-08, 1.902e-08, 8.921e-09] + - [0.0153, 2.9e-08, 1.778e-08, 8.338e-09] + - [1.651e-03, 3.326e-08, 2.038e-08, 9.562e-09] + note: |- + Reaction index: Chemkin #192; RMG #4770 + PDep reaction: PDepNetwork #57 + Flux pairs: O(7), C1OO1(879); [CH2][O](872), C1OO1(879); +- equation: O(7) + CH2O(15) <=> H(3) + OCHO(65) # Reaction 193 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.35, -2.896e-03, -1.769e-03, -8.242e-04] + - [1.328, 3.019e-03, 1.842e-03, 8.564e-04] + - [0.04637, -3.869e-04, -2.342e-04, -1.074e-04] + - [1.214e-03, -2.651e-05, -1.663e-05, -8.117e-06] + - [-9.715e-04, -3.708e-06, -2.264e-06, -1.055e-06] + - [-1.213e-04, 1.482e-07, 8.708e-08, 3.773e-08] + note: |- + Reaction index: Chemkin #193; RMG #4764 + PDep reaction: PDepNetwork #48 + Flux pairs: CH2O(15), OCHO(65); O(7), H(3); +- equation: O(7) + [CH2][O](872) <=> H(3) + OCHO(65) # Reaction 194 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [11.68, -5.751e-06, -3.525e-06, -1.654e-06] + - [0.5483, 1.472e-06, 9.022e-07, 4.232e-07] + - [0.1095, 1.111e-07, 6.81e-08, 3.195e-08] + - [0.02535, 5.639e-08, 3.456e-08, 1.621e-08] + - [4.926e-03, 3.405e-08, 2.087e-08, 9.791e-09] + - [-6.526e-04, 3.224e-08, 1.976e-08, 9.268e-09] + note: |- + Reaction index: Chemkin #194; RMG #4773 + PDep reaction: PDepNetwork #57 + Flux pairs: [CH2][O](872), OCHO(65); O(7), H(3); +- equation: O2(2) + CH2(18) <=> H(3) + OCHO(65) # Reaction 195 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.65, -9.096e-05, -5.575e-05, -2.615e-05] + - [0.159, 5.572e-05, 3.415e-05, 1.602e-05] + - [0.02025, 1.693e-06, 1.038e-06, 4.874e-07] + - [4.651e-03, 9.371e-08, 5.746e-08, 2.698e-08] + - [1.063e-03, 5.739e-08, 3.517e-08, 1.65e-08] + - [1.399e-04, -9.808e-08, -6.011e-08, -2.819e-08] + note: |- + Reaction index: Chemkin #195; RMG #4779 + PDep reaction: PDepNetwork #87 + Flux pairs: CH2(18), OCHO(65); O2(2), H(3); +- equation: H(3) + OCHO(65) <=> C1OO1(879) # Reaction 196 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.0, 1.474, -0.01568, -6.901e-03] + - [0.3808, 0.0258, 0.01509, 6.48e-03] + - [-0.01483, -3.302e-03, -1.794e-03, -6.549e-04] + - [0.01735, -4.183e-05, -6.064e-05, -5.611e-05] + - [0.01032, -4.435e-05, -2.4e-05, -8.91e-06] + - [5.072e-03, -1.388e-05, -8.538e-06, -3.99e-06] + note: |- + Reaction index: Chemkin #196; RMG #4906 + PDep reaction: PDepNetwork #106 + Flux pairs: H(3), C1OO1(879); OCHO(65), C1OO1(879); +- equation: H(3) + [O]C[O](870) <=> H2(4) + OCHO(65) # Reaction 197 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #197; RMG #4786 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OH(6) + [O]C[O](870) <=> H2O(8) + OCHO(65) # Reaction 198 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #198; RMG #4789 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O(7) + [O]C[O](870) <=> OH(6) + OCHO(65) # Reaction 199 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #199; RMG #4792 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: HO2(9) + [O]C[O](870) <=> H2O2(10) + OCHO(65) # Reaction 200 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #200; RMG #4794 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O2(2) + [O]C[O](870) <=> HO2(9) + OCHO(65) # Reaction 201 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #201; RMG #4798 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: '[O]C[O](870) + CH3(17) <=> OCHO(65) + methane(1)' # Reaction 202 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #202; RMG #4799 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); CH3(17), methane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: '[O]C[O](870) + CH3OO(26) <=> OCHO(65) + CH3OOH(33)' # Reaction 203 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #203; RMG #4802 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: '[O]C[O](870) + CH2OOH(34) <=> OCHO(65) + CH3OOH(33)' # Reaction 204 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #204; RMG #4805 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: '[CH2][O](872) + [O]C[O](870) <=> OCHO(65) + CH3O(24)' # Reaction 205 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #205; RMG #4809 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); [CH2][O](872), CH3O(24); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(16) + [O]C[O](870) <=> OCHO(65) + CH2O(15) # Reaction 206 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #206; RMG #4811 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: CH2(18) + [O]C[O](870) <=> OCHO(65) + CH3(17) # Reaction 207 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #207; RMG #4818 + Template reaction: Disproportionation + Flux pairs: [O]C[O](870), OCHO(65); CH2(18), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: '[O]C[O](870) <=> H(3) + OCHO(65)' # Reaction 208 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.157, 1.476, -0.01396, -6.16e-03] + - [1.638, 0.02439, 0.0143, 6.179e-03] + - [-0.1015, -3.503e-03, -1.932e-03, -7.314e-04] + - [-0.03965, -7.675e-05, -8.117e-05, -6.518e-05] + - [-9.855e-03, -4.284e-05, -2.334e-05, -8.8e-06] + - [-1.702e-03, -9.123e-06, -5.695e-06, -2.72e-06] + note: |- + Reaction index: Chemkin #208; RMG #4826 + PDep reaction: PDepNetwork #100 + Flux pairs: [O]C[O](870), H(3); [O]C[O](870), OCHO(65); +- equation: O(7) + HCO(16) <=> OCHO(65) # Reaction 209 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.02, 1.483, -0.01008, -4.635e-03] + - [0.2951, 7.431e-04, 4.48e-04, 2.039e-04] + - [3.707e-03, 1.789e-03, 1.074e-03, 4.846e-04] + - [-3.762e-03, 4.587e-04, 2.758e-04, 1.249e-04] + - [-1.055e-03, 4.662e-05, 2.875e-05, 1.363e-05] + - [-5.826e-04, 5.202e-06, 3.459e-06, 1.848e-06] + note: |- + Reaction index: Chemkin #209; RMG #4831 + PDep reaction: PDepNetwork #72 + Flux pairs: O(7), OCHO(65); HCO(16), OCHO(65); +- equation: O(7) + CO(12) (+M) <=> CO2(13) (+M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 1.4e+24, b: -2.79, Ea: 4.191} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2.384} + Troe: {A: 1.0, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {CO(12): 1.9, H2(4): 2.5, CO2(13): 3.8, H2O(8): 12.0} + note: |- + Reaction index: Chemkin #210; RMG #51 + Library reaction: NOx2018 + Flux pairs: O(7), CO2(13); CO(12), CO2(13); +- equation: OH(6) + CO(12) <=> H(3) + CO2(13) # Reaction 211 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01315 atm, A: 2.1e+05, b: 1.9, Ea: -1.064} + - {P: 0.1315 atm, A: 2.5e+05, b: 1.88, Ea: -1.043} + - {P: 1.315 atm, A: 8.7e+05, b: 1.73, Ea: -0.685} + - {P: 13.158 atm, A: 6.8e+06, b: 1.48, Ea: 0.048} + - {P: 131.58 atm, A: 2.3e+07, b: 1.35, Ea: 0.974} + note: |- + Reaction index: Chemkin #211; RMG #52 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); OH(6), H(3); +- equation: HO2(9) + CO(12) <=> OH(6) + CO2(13) # Reaction 212 + rate-constant: {A: 1.6e+05, b: 2.18, Ea: 17.943} + note: |- + Reaction index: Chemkin #212; RMG #54 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); HO2(9), OH(6); +- equation: O2(2) + CO(12) <=> O(7) + CO2(13) # Reaction 213 + rate-constant: {A: 4.7e+12, b: 0.0, Ea: 60.5} + note: |- + Reaction index: Chemkin #213; RMG #55 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); O2(2), O(7); +- equation: O(7) + HCO(16) <=> H(3) + CO2(13) # Reaction 214 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #214; RMG #79 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); O(7), H(3); +- equation: HO2(9) + HCO(16) <=> H(3) + OH(6) + CO2(13) # Reaction 215 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #215; RMG #82 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); HO2(9), H(3); HO2(9), OH(6); +- equation: O2(2) + CH2(18) <=> H(3) + H(3) + CO2(13) # Reaction 216 + rate-constant: {A: 2.1e+09, b: 0.993, Ea: -0.269} + note: |- + Reaction index: Chemkin #216; RMG #126 + Library reaction: NOx2018 + Flux pairs: CH2(18), CO2(13); O2(2), H(3); O2(2), H(3); +- equation: CO2(13) + CH2(18) <=> CO(12) + CH2O(15) # Reaction 217 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #217; RMG #128 + Library reaction: NOx2018 + Flux pairs: CO2(13), CH2O(15); CH2(18), CO(12); +- equation: CO(12) + CH3O(24) <=> CO2(13) + CH3(17) # Reaction 218 + rate-constant: {A: 9.5e+25, b: -4.93, Ea: 9.08} + note: |- + Reaction index: Chemkin #218; RMG #186 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CO2(13); CO(12), CH3(17); +- equation: HCO(16) + CH3OO(26) <=> H(3) + CO2(13) + CH3O(24) # Reaction 219 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #219; RMG #206 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CO2(13); HCO(16), H(3); HCO(16), CH3O(24); +- equation: CO(12) + CH3OO(26) <=> CO2(13) + CH3O(24) # Reaction 220 + rate-constant: {A: 1.6e+05, b: 2.18, Ea: 17.94} + note: |- + Reaction index: Chemkin #220; RMG #207 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CO2(13); CO(12), CH3O(24); +- equation: O2(2) + OCHO(65) <=> HO2(9) + CO2(13) # Reaction 221 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #221; RMG #591 + Library reaction: NOx2018 + Flux pairs: OCHO(65), CO2(13); O2(2), HO2(9); +- equation: O2(2) + CH2(18) <=> H2(4) + CO2(13) # Reaction 222 + rate-constant: {A: 1.836e+12, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #222; RMG #4231 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO2(13); O2(2), H2(4); +- equation: OCHO(65) <=> H(3) + CO2(13) # Reaction 223 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.469, 0.7488, -0.2197, 3.316e-03] + - [-0.09599, 0.1449, 0.01173, -0.01383] + - [-8.032e-03, 0.04116, 0.01313, -7.131e-04] + - [3.603e-03, 0.02203, 8.399e-03, 6.891e-04] + - [4.596e-03, 0.01276, 5.103e-03, 6.09e-04] + - [3.428e-03, 6.81e-03, 2.757e-03, 3.582e-04] + note: |- + Reaction index: Chemkin #223; RMG #4428 + PDep reaction: PDepNetwork #7 + Flux pairs: OCHO(65), H(3); OCHO(65), CO2(13); +- equation: H(3) + OCHO(65) <=> H2(4) + CO2(13) # Reaction 224 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #224; RMG #4839 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OH(6) + OCHO(65) <=> H2O(8) + CO2(13) # Reaction 225 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #225; RMG #4843 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R +- equation: O(7) + OCHO(65) <=> OH(6) + CO2(13) # Reaction 226 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #226; RMG #4846 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R +- equation: HO2(9) + OCHO(65) <=> H2O2(10) + CO2(13) # Reaction 227 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #227; RMG #4848 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R +- equation: OCHO(65) + CH3(17) <=> CO2(13) + methane(1) # Reaction 228 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #228; RMG #4853 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH3(17), methane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OCHO(65) + CH3OO(26) <=> CO2(13) + CH3OOH(33) # Reaction 229 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #229; RMG #4856 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R +- equation: OCHO(65) + CH2OOH(34) <=> CO2(13) + CH3OOH(33) # Reaction 230 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #230; RMG #4863 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OCHO(65) + [CH2][O](872) <=> CO2(13) + CH3O(24) # Reaction 231 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #231; RMG #4872 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); [CH2][O](872), CH3O(24); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCO(16) + OCHO(65) <=> CO2(13) + CH2O(15) # Reaction 232 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #232; RMG #4876 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OCHO(65) + CH2(18) <=> CO2(13) + CH3(17) # Reaction 233 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #233; RMG #4889 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH2(18), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH3(17) + CH3(17) <=> H(3) + C2H5(28) # Reaction 234 + rate-constant: {A: 5.4e+13, b: 0.0, Ea: 16.055} + note: |- + Reaction index: Chemkin #234; RMG #114 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H5(28); CH3(17), H(3); +- equation: H(3) + C2H6(37) <=> H2(4) + C2H5(28) # Reaction 235 + duplicate: true + rate-constant: {A: 7400.0, b: 3.1, Ea: 5.34} + note: |- + Reaction index: Chemkin #235; RMG #226 + Library reaction: NOx2018 +- equation: H(3) + C2H6(37) <=> H2(4) + C2H5(28) # Reaction 236 + duplicate: true + rate-constant: {A: 3.3e+14, b: 0.0, Ea: 13.667} + note: |- + Reaction index: Chemkin #236; RMG #226 + Library reaction: NOx2018 +- equation: O(7) + C2H6(37) <=> OH(6) + C2H5(28) # Reaction 237 + rate-constant: {A: 1.8e+05, b: 2.8, Ea: 5.8} + note: |- + Reaction index: Chemkin #237; RMG #227 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); O(7), OH(6); +- equation: OH(6) + C2H6(37) <=> H2O(8) + C2H5(28) # Reaction 238 + rate-constant: {A: 1.6e+06, b: 2.224, Ea: 0.741} + note: |- + Reaction index: Chemkin #238; RMG #228 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); OH(6), H2O(8); +- equation: HO2(9) + C2H6(37) <=> H2O2(10) + C2H5(28) # Reaction 239 + rate-constant: {A: 8.7e+04, b: 2.65, Ea: 18.9} + note: |- + Reaction index: Chemkin #239; RMG #229 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); HO2(9), H2O2(10); +- equation: O2(2) + C2H6(37) <=> HO2(9) + C2H5(28) # Reaction 240 + rate-constant: {A: 2.9e+07, b: 1.9, Ea: 49.548} + note: |- + Reaction index: Chemkin #240; RMG #230 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); O2(2), HO2(9); +- equation: CH3(17) + C2H6(37) <=> methane(1) + C2H5(28) # Reaction 241 + rate-constant: {A: 35.0, b: 3.44, Ea: 10.384} + note: |- + Reaction index: Chemkin #241; RMG #231 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); CH3(17), methane(1); +- equation: CH3OO(26) + C2H6(37) <=> CH3OOH(33) + C2H5(28) # Reaction 242 + rate-constant: {A: 19.0, b: 3.64, Ea: 17.1} + note: |- + Reaction index: Chemkin #242; RMG #233 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); CH3OO(26), CH3OOH(33); +- equation: H(3) + C2H5(28) (+M) <=> C2H6(37) (+M) # Reaction 243 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6.685} + high-P-rate-constant: {A: 5.2e+17, b: -0.99, Ea: 1.58} + Troe: {A: 0.8422, T3: 125.0, T1: 2220.0, T2: 6880.0} + efficiencies: {N2: 1.0, CO(12): 1.5, Ar: 0.7, methane(1): 2.0, CO2(13): 2.0, + C2H6(37): 3.0, H2O(8): 6.0, H2(4): 2.0} + note: |- + Reaction index: Chemkin #243; RMG #235 + Library reaction: NOx2018 + Flux pairs: H(3), C2H6(37); C2H5(28), C2H6(37); + Reaction library: 'NOx2018' +- equation: O(7) + C2H5(28) <=> CH2O(15) + CH3(17) # Reaction 244 + rate-constant: {A: 4.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #244; RMG #236 + Library reaction: NOx2018 + Flux pairs: C2H5(28), CH2O(15); O(7), CH3(17); +- equation: HCO(16) + C2H6(37) <=> CH2O(15) + C2H5(28) # Reaction 245 + rate-constant: {A: 2.3, b: 3.74, Ea: 16.933} + note: |- + Reaction index: Chemkin #245; RMG #246 + Library reaction: NOx2018 + Flux pairs: C2H6(37), C2H5(28); HCO(16), CH2O(15); +- equation: HCO(16) + C2H5(28) <=> CO(12) + C2H6(37) # Reaction 246 + rate-constant: {A: 4.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #246; RMG #247 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H6(37); HCO(16), CO(12); +- equation: H(3) + C2H6(37) <=> H2(4) + C2H5(28) # Reaction 247 + duplicate: true + rate-constant: {A: 7400.0, b: 3.1, Ea: 5.34} + note: |- + Reaction index: Chemkin #247; RMG #4274 + Library reaction: NOx2018 +- equation: H(3) + C2H6(37) <=> H2(4) + C2H5(28) # Reaction 248 + duplicate: true + rate-constant: {A: 3.3e+14, b: 0.0, Ea: 13.667} + note: |- + Reaction index: Chemkin #248; RMG #4274 + Library reaction: NOx2018 +- equation: CH3O(24) + C2H5(28) <=> CH2O(15) + C2H6(37) # Reaction 249 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #249; RMG #4748 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H6(37); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OOH(33) + C2H5(28) <=> CH2OOH(34) + C2H6(37) # Reaction 250 + rate-constant: {A: 1.291012e-03, b: 4.34, Ea: 7.025} + note: |- + Reaction index: Chemkin #250; RMG #4749 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); C2H5(28), C2H6(37); + Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2(18) + C2H6(37) <=> CH3(17) + C2H5(28) # Reaction 251 + rate-constant: {A: 1.157245e+11, b: 0.933, Ea: 12.427} + note: |- + Reaction index: Chemkin #251; RMG #4753 + Template reaction: H_Abstraction + Flux pairs: CH2(18), CH3(17); C2H6(37), C2H5(28); + Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: '[O]C[O](870) + C2H5(28) <=> OCHO(65) + C2H6(37)' # Reaction 252 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #252; RMG #4894 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H6(37); [O]C[O](870), OCHO(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OCHO(65) + C2H5(28) <=> CO2(13) + C2H6(37) # Reaction 253 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #253; RMG #4934 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H6(37); OCHO(65), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2(18) + CH3(17) <=> C2H5(28) # Reaction 254 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.38, 1.493, -4.324e-03, -2.003e-03] + - [-0.4606, 6.918e-03, 4.198e-03, 1.934e-03] + - [-0.09687, -6.8e-04, -4.041e-04, -1.79e-04] + - [-6.346e-03, -2.639e-04, -1.619e-04, -7.603e-05] + - [5.306e-03, 4.712e-05, 2.777e-05, 1.21e-05] + - [0.01159, -7.473e-05, -4.534e-05, -2.089e-05] + note: |- + Reaction index: Chemkin #254; RMG #4944 + PDep reaction: PDepNetwork #88 + Flux pairs: CH2(18), C2H5(28); CH3(17), C2H5(28); +- equation: CH2(18) + CH3(17) <=> H(3) + C2H4(21) # Reaction 255 + rate-constant: {A: 1.2e+15, b: -0.343, Ea: 0.153} + note: |- + Reaction index: Chemkin #255; RMG #115 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H4(21); CH2(18), H(3); +- equation: H(3) + C2H4(21) (+M) <=> C2H5(28) (+M) # Reaction 256 + type: falloff + low-P-rate-constant: {A: 2.0e+39, b: -6.642, Ea: 5.769} + high-P-rate-constant: {A: 1.4e+09, b: 1.463, Ea: 1.355} + Troe: {A: -0.569, T3: 299.0, T1: 9150.0, T2: 152.0} + efficiencies: {CO(12): 1.5, H2(4): 2.0, CO2(13): 3.0, H2O(8): 10.0, N2: 1.2} + note: |- + Reaction index: Chemkin #256; RMG #234 + Library reaction: NOx2018 + Flux pairs: H(3), C2H5(28); C2H4(21), C2H5(28); + Reaction library: 'NOx2018' +- equation: O(7) + C2H5(28) <=> OH(6) + C2H4(21) # Reaction 257 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #257; RMG #238 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H4(21); O(7), OH(6); +- equation: OH(6) + C2H5(28) <=> H2O(8) + C2H4(21) # Reaction 258 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.3e+19, b: -1.96, Ea: 0.273} + - {P: 0.01 atm, A: 1.2e+19, b: -1.953, Ea: 0.239} + - {P: 0.1 atm, A: 4.1e+19, b: -2.101, Ea: 0.625} + - {P: 1.0 atm, A: 7.9e+22, b: -2.989, Ea: 3.863} + - {P: 10.0 atm, A: 2.8e+24, b: -3.329, Ea: 7.749} + - {P: 100.0 atm, A: 4.7e+18, b: -1.581, Ea: 7.999} + note: |- + Reaction index: Chemkin #258; RMG #239 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H4(21); OH(6), H2O(8); +- equation: O2(2) + C2H5(28) <=> HO2(9) + C2H4(21) # Reaction 259 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0001 atm, A: 9.1, b: 2.87, Ea: -5.099} + - {P: 0.0003 atm, A: 12.0, b: 2.84, Ea: -5.029} + - {P: 0.001 atm, A: 28.0, b: 2.73, Ea: -4.78} + - {P: 0.003 atm, A: 110.0, b: 2.56, Ea: -4.38} + - {P: 0.01 atm, A: 960.0, b: 2.3, Ea: -3.735} + - {P: 0.03 atm, A: 1.3e+04, b: 1.98, Ea: -2.933} + - {P: 0.1 atm, A: 4.9e+05, b: 1.54, Ea: -1.79} + - {P: 0.3 atm, A: 2.4e+07, b: 1.07, Ea: -0.498} + - {P: 1.0 atm, A: 2.5e+09, b: 0.51, Ea: 1.157} + - {P: 3.0 atm, A: 1.4e+11, b: 0.04, Ea: 2.789} + - {P: 10.0 atm, A: 3.1e+12, b: -0.31, Ea: 4.501} + - {P: 30.0 atm, A: 5.3e+12, b: -0.33, Ea: 5.728} + - {P: 100.0 atm, A: 1.9e+11, b: 0.14, Ea: 6.373} + note: |- + Reaction index: Chemkin #259; RMG #243 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H4(21); O2(2), HO2(9); +- equation: CH3(17) + C2H5(28) <=> methane(1) + C2H4(21) # Reaction 260 + rate-constant: {A: 9.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #260; RMG #249 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H4(21); CH3(17), methane(1); +- equation: C2H5(28) + C2H5(28) <=> C2H4(21) + C2H6(37) # Reaction 261 + rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #261; RMG #251 + Library reaction: NOx2018 + Flux pairs: C2H5(28), C2H6(37); C2H5(28), C2H4(21); +- equation: O(7) + C2H4(21) <=> HCO(16) + CH3(17) # Reaction 262 + rate-constant: {A: 5.9e+17, b: -1.717, Ea: 2.891} + note: |- + Reaction index: Chemkin #262; RMG #255 + Library reaction: NOx2018 + Flux pairs: C2H4(21), HCO(16); O(7), CH3(17); +- equation: O(7) + C2H4(21) <=> H(3) + CO(12) + CH3(17) # Reaction 263 + rate-constant: {A: 3.5e+27, b: -4.19, Ea: 22.819} + note: |- + Reaction index: Chemkin #263; RMG #256 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CO(12); O(7), H(3); O(7), CH3(17); +- equation: O(7) + C2H4(21) <=> CH2(18) + CH2O(15) # Reaction 264 + rate-constant: {A: 5.8e+06, b: 1.991, Ea: 2.858} + note: |- + Reaction index: Chemkin #264; RMG #259 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CH2O(15); O(7), CH2(18); +- equation: OH(6) + C2H4(21) <=> CH2O(15) + CH3(17) # Reaction 265 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.4, b: 2.92, Ea: -1.733} + - {P: 0.025 atm, A: 32.0, b: 2.71, Ea: -1.172} + - {P: 0.1 atm, A: 560.0, b: 2.36, Ea: -0.181} + - {P: 1.0 atm, A: 1.8e+05, b: 1.68, Ea: 2.061} + - {P: 10.0 atm, A: 2.4e+09, b: 0.56, Ea: 6.007} + - {P: 100.0 atm, A: 2.8e+13, b: -0.5, Ea: 11.455} + note: |- + Reaction index: Chemkin #265; RMG #262 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CH2O(15); OH(6), CH3(17); +- equation: O(7) + C2H4(21) <=> CO(12) + methane(1) # Reaction 266 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #266; RMG #1454 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(21), CO(12); O(7), methane(1); +- equation: H(3) + C2H5(28) <=> H2(4) + C2H4(21) # Reaction 267 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #267; RMG #1489 + Library reaction: CurranPentane + Flux pairs: C2H5(28), C2H4(21); H(3), H2(4); +- equation: HO2(9) + C2H5(28) <=> H2O2(10) + C2H4(21) # Reaction 268 + rate-constant: {A: 1.25307e+08, b: 1.719, Ea: 0.0} + note: |- + Reaction index: Chemkin #268; RMG #4951 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); HO2(9), H2O2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OO(26) + C2H5(28) <=> CH3OOH(33) + C2H4(21) # Reaction 269 + rate-constant: {A: 1.25307e+08, b: 1.719, Ea: 0.0} + note: |- + Reaction index: Chemkin #269; RMG #4956 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); CH3OO(26), CH3OOH(33); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 +- equation: CH2OOH(34) + C2H5(28) <=> CH3OOH(33) + C2H4(21) # Reaction 270 + rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #270; RMG #4963 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); CH2OOH(34), CH3OOH(33); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 +- equation: '[CH2][O](872) + C2H5(28) <=> CH3O(24) + C2H4(21)' # Reaction 271 + rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #271; RMG #4969 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); [CH2][O](872), CH3O(24); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(16) + C2H5(28) <=> CH2O(15) + C2H4(21) # Reaction 272 + rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #272; RMG #4974 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); HCO(16), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 +- equation: CH2(18) + C2H5(28) <=> CH3(17) + C2H4(21) # Reaction 273 + rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #273; RMG #4982 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H4(21); CH2(18), CH3(17); + Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training + This reaction matched rate rule [Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C] + family: Disproportionation +- equation: H2O(8) + CO(12) <=> [O]C[O](870) # Reaction 274 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-19.35, 1.353, -0.07176, -0.02205] + - [16.72, 0.1219, 0.05401, 0.01312] + - [-0.1661, -0.01033, -1.949e-03, 1.216e-03] + - [-0.01238, 1.655e-04, -9.87e-05, -8.948e-05] + - [0.02361, 2.649e-03, 1.137e-03, 2.294e-04] + - [6.692e-03, 1.291e-03, 4.525e-04, 3.811e-05] + note: |- + Reaction index: Chemkin #274; RMG #5032 + PDep reaction: PDepNetwork #64 + Flux pairs: H2O(8), [O]C[O](870); CO(12), [O]C[O](870); +- equation: H2O(8) + CO(12) <=> C1OO1(879) # Reaction 275 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-19.52, 1.322, -0.08503, -0.02506] + - [16.59, 0.125, 0.05289, 0.01127] + - [-0.07421, -7.852e-03, -6.441e-04, 1.546e-03] + - [0.02576, 5.805e-04, 1.547e-04, -4.333e-06] + - [0.02966, 3.122e-03, 1.222e-03, 1.613e-04] + - [9.249e-03, 2.073e-03, 6.459e-04, -1.317e-05] + note: |- + Reaction index: Chemkin #275; RMG #5033 + PDep reaction: PDepNetwork #64 + Flux pairs: H2O(8), C1OO1(879); CO(12), C1OO1(879); +- equation: H2O(8) + CO(12) <=> H2(4) + CO2(13) # Reaction 276 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-6.745, -0.5812, -0.1212, -2.67e-03] + - [10.45, 0.4928, 0.05857, -0.01474] + - [-0.05339, 0.03886, 0.03089, 5.542e-03] + - [0.1204, -0.01493, 1.957e-03, 2.739e-03] + - [0.158, -6.172e-03, -1.697e-03, 1.937e-04] + - [0.03995, -5.619e-04, -6.036e-04, -1.39e-04] + note: |- + Reaction index: Chemkin #276; RMG #5034 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), CO2(13); H2O(8), H2(4); +- equation: H2O(8) + CO(12) <=> H(3) + OCHO(65) # Reaction 277 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-16.03, -7.064e-03, -4.294e-03, -1.985e-03] + - [17.39, 7.729e-03, 4.69e-03, 2.16e-03] + - [-0.04566, -5.394e-04, -3.175e-04, -1.38e-04] + - [0.03496, -4.555e-04, -2.789e-04, -1.306e-04] + - [0.06605, -2.443e-04, -1.496e-04, -7.008e-05] + - [0.01984, 1.48e-05, 8.8e-06, 3.901e-06] + note: |- + Reaction index: Chemkin #277; RMG #5036 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), OCHO(65); H2O(8), H(3); +- equation: H2O(8) + CO(12) <=> O(7) + [CH2][O](872) # Reaction 278 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-43.02, -3.171e-05, -1.943e-05, -9.117e-06] + - [31.77, 2.893e-05, 1.773e-05, 8.318e-06] + - [0.03879, 1.52e-08, 9.431e-09, 4.52e-09] + - [0.1545, -3.287e-06, -2.015e-06, -9.45e-07] + - [0.1467, -2.59e-06, -1.588e-06, -7.448e-07] + - [0.01612, -2.684e-08, -1.646e-08, -7.726e-09] + note: |- + Reaction index: Chemkin #278; RMG #5037 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), [CH2][O](872); H2O(8), O(7); +- equation: H2O(8) + CO(12) <=> O(7) + CH2O(15) # Reaction 279 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-23.46, -4.069e-03, -2.488e-03, -1.162e-03] + - [19.97, 3.737e-03, 2.283e-03, 1.065e-03] + - [-0.09759, -2.543e-04, -1.542e-04, -7.096e-05] + - [0.08867, -1.619e-04, -9.924e-05, -4.656e-05] + - [0.1154, -9.781e-05, -5.992e-05, -2.808e-05] + - [0.02289, -7.023e-06, -4.303e-06, -2.017e-06] + note: |- + Reaction index: Chemkin #279; RMG #5038 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), CH2O(15); H2O(8), O(7); +- equation: O2(2) + C2H5(28) <=> CH3CH2OO(40) # Reaction 280 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0001 atm, A: 1.3e+42, b: -11.12, Ea: 5.137} + - {P: 0.0003 atm, A: 2.0e+43, b: -11.3, Ea: 5.485} + - {P: 0.001 atm, A: 1.2e+44, b: -11.36, Ea: 5.85} + - {P: 0.003 atm, A: 3.2e+44, b: -11.32, Ea: 6.198} + - {P: 0.01 atm, A: 1.3e+45, b: -11.33, Ea: 6.761} + - {P: 0.03 atm, A: 1.2e+45, b: -11.15, Ea: 7.163} + - {P: 0.1 atm, A: 4.3e+44, b: -10.83, Ea: 7.564} + - {P: 0.3 atm, A: 4.9e+43, b: -10.37, Ea: 7.81} + - {P: 1.0 atm, A: 4.0e+42, b: -9.86, Ea: 8.124} + - {P: 3.0 atm, A: 1.2e+40, b: -8.95, Ea: 7.857} + - {P: 10.0 atm, A: 2.2e+37, b: -7.95, Ea: 7.525} + - {P: 30.0 atm, A: 1.6e+34, b: -6.88, Ea: 6.913} + - {P: 100.0 atm, A: 1.6e+30, b: -5.56, Ea: 5.909} + note: |- + Reaction index: Chemkin #280; RMG #242 + Library reaction: NOx2018 + Flux pairs: O2(2), CH3CH2OO(40); C2H5(28), CH3CH2OO(40); + Reaction library: 'NOx2018' +- equation: CH3CH2OO(40) <=> HO2(9) + C2H4(21) # Reaction 281 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0001 atm, A: 1.9e+46, b: -11.85, Ea: 36.44} + - {P: 0.0003 atm, A: 4.2e+46, b: -11.88, Ea: 36.82} + - {P: 0.001 atm, A: 3.6e+46, b: -11.77, Ea: 37.1} + - {P: 0.003 atm, A: 1.7e+46, b: -11.58, Ea: 37.33} + - {P: 0.01 atm, A: 4.4e+45, b: -11.28, Ea: 37.57} + - {P: 0.03 atm, A: 8.1e+44, b: -10.94, Ea: 37.78} + - {P: 0.1 atm, A: 4.6e+43, b: -10.43, Ea: 37.91} + - {P: 0.3 atm, A: 8.7e+41, b: -9.77, Ea: 37.86} + - {P: 1.0 atm, A: 8.7e+39, b: -9.01, Ea: 37.78} + - {P: 3.0 atm, A: 7.2e+36, b: -7.95, Ea: 37.24} + - {P: 10.0 atm, A: 4.3e+33, b: -6.84, Ea: 36.66} + - {P: 30.0 atm, A: 1.9e+30, b: -5.71, Ea: 35.91} + - {P: 100.0 atm, A: 1.6e+26, b: -4.37, Ea: 34.84} + note: |- + Reaction index: Chemkin #281; RMG #520 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(40), HO2(9); CH3CH2OO(40), C2H4(21); +- equation: H(3) + C2H3(29) (+M) <=> C2H4(21) (+M) # Reaction 282 + type: falloff + low-P-rate-constant: {A: 2.1e+24, b: -1.3, Ea: 0.0} + high-P-rate-constant: {A: 3.9e+13, b: 0.2, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + note: |- + Reaction index: Chemkin #282; RMG #252 + Library reaction: NOx2018 + Flux pairs: H(3), C2H4(21); C2H3(29), C2H4(21); + Reaction library: 'NOx2018' +- equation: H(3) + C2H4(21) <=> H2(4) + C2H3(29) # Reaction 283 + rate-constant: {A: 240.0, b: 3.62, Ea: 11.266} + note: |- + Reaction index: Chemkin #283; RMG #254 + Library reaction: NOx2018 + Flux pairs: C2H4(21), C2H3(29); H(3), H2(4); +- equation: OH(6) + C2H4(21) <=> H2O(8) + C2H3(29) # Reaction 284 + rate-constant: {A: 0.13, b: 4.2, Ea: -0.86} + note: |- + Reaction index: Chemkin #284; RMG #261 + Library reaction: NOx2018 + Flux pairs: C2H4(21), C2H3(29); OH(6), H2O(8); +- equation: O2(2) + C2H4(21) <=> HO2(9) + C2H3(29) # Reaction 285 + rate-constant: {A: 7.1e+13, b: 0.0, Ea: 60.01} + note: |- + Reaction index: Chemkin #285; RMG #268 + Library reaction: NOx2018 + Flux pairs: C2H4(21), C2H3(29); O2(2), HO2(9); +- equation: CH3(17) + C2H4(21) <=> methane(1) + C2H3(29) # Reaction 286 + duplicate: true + rate-constant: {A: 980.0, b: 2.947, Ea: 15.148} + note: |- + Reaction index: Chemkin #286; RMG #269 + Library reaction: NOx2018 +- equation: CH3(17) + C2H4(21) <=> methane(1) + C2H3(29) # Reaction 287 + duplicate: true + rate-constant: {A: 8.1e-05, b: 4.417, Ea: 8.836} + note: |- + Reaction index: Chemkin #287; RMG #269 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> HCO(16) + CH2O(15) # Reaction 288 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+36, b: -7.6, Ea: 12.61} + - {P: 0.1 atm, A: 2.6e+15, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 2.2e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 3.0e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 1.6e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 5.8e+35, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 3.5e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 3.0e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #288; RMG #282 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> HCO(16) + CH2O(15) # Reaction 289 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+36, b: -7.6, Ea: 12.61} + - {P: 0.1 atm, A: 2.5e+15, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 5.3e+15, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 6.8e+15, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 1.1e+16, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 2.8e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 1.1e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 4.7e+10, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #289; RMG #282 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> H(3) + CO(12) + CH2O(15) # Reaction 290 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.5e+36, b: -7.6, Ea: 12.64} + - {P: 0.1 atm, A: 6.3e+36, b: -7.6, Ea: 12.61} + - {P: 0.316 atm, A: 5.1e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 7.1e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 3.7e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 1.3e+36, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 8.3e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 7.1e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #290; RMG #283 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> H(3) + CO(12) + CH2O(15) # Reaction 291 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+16, b: -1.28, Ea: 0.515} + - {P: 0.1 atm, A: 1.2e+16, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 1.3e+16, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 1.6e+16, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 2.4e+16, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 6.6e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 2.7e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 1.1e+11, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #291; RMG #283 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO(12) + CH3O(24) # Reaction 292 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.2e+18, b: -2.66, Ea: 3.201} + - {P: 0.1 atm, A: 4.1e+14, b: -1.32, Ea: 0.886} + - {P: 0.316 atm, A: 4.3e+14, b: -1.33, Ea: 0.901} + - {P: 1.0 atm, A: 1.0e+11, b: -0.33, Ea: -0.748} + - {P: 3.16 atm, A: 1.9e+12, b: -3.0, Ea: -8.995} + - {P: 10.0 atm, A: 1.9e+24, b: -5.63, Ea: 2.0e-03} + - {P: 31.6 atm, A: 1.1e+18, b: -2.22, Ea: 5.178} + - {P: 100.0 atm, A: 5.8e+32, b: -6.45, Ea: 16.81} + note: |- + Reaction index: Chemkin #292; RMG #284 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO(12) + CH3O(24) # Reaction 293 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.3e+09, b: 0.18, Ea: -1.717} + - {P: 0.1 atm, A: 6.0e+11, b: -2.93, Ea: -9.564} + - {P: 0.316 atm, A: 2.9e+11, b: -2.93, Ea: -10.12} + - {P: 1.0 atm, A: 5.8e+21, b: -3.54, Ea: 4.772} + - {P: 3.16 atm, A: 5.0e+15, b: -1.62, Ea: 1.849} + - {P: 10.0 atm, A: 9.3e+16, b: -1.96, Ea: 3.324} + - {P: 31.6 atm, A: 1.0e+72, b: -20.69, Ea: 15.86} + - {P: 100.0 atm, A: 1.1e+09, b: 0.31, Ea: 1.024} + note: |- + Reaction index: Chemkin #293; RMG #284 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO2(13) + CH3(17) # Reaction 294 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.4e+35, b: -7.76, Ea: 12.63} + - {P: 0.1 atm, A: 1.7e+35, b: -7.72, Ea: 12.52} + - {P: 0.316 atm, A: 4.5e+34, b: -7.55, Ea: 12.14} + - {P: 1.0 atm, A: 7.3e+31, b: -6.7, Ea: 10.44} + - {P: 3.16 atm, A: 3.6e+35, b: -7.75, Ea: 12.83} + - {P: 10.0 atm, A: 2.1e+35, b: -7.53, Ea: 14.05} + - {P: 31.6 atm, A: 3.8e+18, b: -2.44, Ea: 5.408} + - {P: 100.0 atm, A: 1.2e+32, b: -6.32, Ea: 16.19} + note: |- + Reaction index: Chemkin #294; RMG #285 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO2(13) + CH3(17) # Reaction 295 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.3e+13, b: -1.16, Ea: 0.406} + - {P: 0.1 atm, A: 6.2e+13, b: -1.16, Ea: 0.401} + - {P: 0.316 atm, A: 6.1e+13, b: -1.16, Ea: 0.397} + - {P: 1.0 atm, A: 5.3e+13, b: -1.14, Ea: 0.447} + - {P: 3.16 atm, A: 1.5e+14, b: -1.26, Ea: 0.988} + - {P: 10.0 atm, A: 5.0e+13, b: -1.11, Ea: 1.409} + - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 15.43} + - {P: 100.0 atm, A: 9.2e+08, b: 0.25, Ea: 0.855} + note: |- + Reaction index: Chemkin #295; RMG #285 + Library reaction: NOx2018 +- equation: CH2O(15) + C2H3(29) <=> HCO(16) + C2H4(21) # Reaction 296 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.1e+07, b: 1.09, Ea: 1.807} + - {P: 0.01 atm, A: 2.5e+07, b: 0.993, Ea: 1.995} + - {P: 0.1 atm, A: 2.5e+08, b: 0.704, Ea: 2.596} + - {P: 1.0 atm, A: 1.4e+10, b: 0.209, Ea: 3.934} + - {P: 10.0 atm, A: 3.5e+13, b: -0.726, Ea: 6.944} + - {P: 100.0 atm, A: 3.3e+14, b: -0.866, Ea: 10.966} + - {P: 1000.0 atm, A: 17.0, b: 3.17, Ea: 9.4} + note: |- + Reaction index: Chemkin #296; RMG #286 + Library reaction: NOx2018 +#- equation: CH2O(15) + C2H3(29) <=> HCO(16) + C2H4(21) # Reaction 297 +# duplicate: true +# type: pressure-dependent-Arrhenius +# rate-constants: +# - {P: 0.001 atm, A: -2.3e+16, b: -1.269, Ea: 20.617} +# - {P: 0.01 atm, A: -5.2e+16, b: -1.366, Ea: 20.805} +# - {P: 0.1 atm, A: -1.5e+18, b: -1.769, Ea: 22.524} +# - {P: 1.0 atm, A: -8.5e+19, b: -2.264, Ea: 23.862} +# - {P: 10.0 atm, A: -4.4e+23, b: -3.278, Ea: 27.795} +# - {P: 100.0 atm, A: -4.2e+24, b: -3.418, Ea: 31.817} +# - {P: 1000.0 atm, A: -2.1e+11, b: 0.618, Ea: 30.251} +# note: |- +# Reaction index: Chemkin #297; RMG #286 +# Library reaction: NOx2018 +- equation: CH2O(15) + C2H3(29) <=> H(3) + CO(12) + C2H4(21) # Reaction 298 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 2.3e+16, b: -1.269, Ea: 20.617} + - {P: 0.01 atm, A: 5.2e+16, b: -1.366, Ea: 20.805} + - {P: 0.1 atm, A: 1.5e+18, b: -1.769, Ea: 22.524} + - {P: 1.0 atm, A: 8.5e+19, b: -2.264, Ea: 23.862} + - {P: 10.0 atm, A: 4.4e+23, b: -3.278, Ea: 27.795} + - {P: 100.0 atm, A: 4.2e+24, b: -3.418, Ea: 31.817} + - {P: 1000.0 atm, A: 2.1e+11, b: 0.618, Ea: 30.251} + note: |- + Reaction index: Chemkin #298; RMG #287 + Library reaction: NOx2018 + Flux pairs: C2H3(29), C2H4(21); CH2O(15), H(3); CH2O(15), CO(12); +- equation: HCO(16) + C2H3(29) <=> CO(12) + C2H4(21) # Reaction 299 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #299; RMG #288 + Library reaction: NOx2018 + Flux pairs: C2H3(29), C2H4(21); HCO(16), CO(12); +- equation: O(7) + C2H4(21) <=> OH(6) + C2H3(29) # Reaction 300 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #300; RMG #1453 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(21), C2H3(29); O(7), OH(6); +- equation: C2H4(21) + C2H4(21) <=> C2H3(29) + C2H5(28) # Reaction 301 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 71.53} + note: |- + Reaction index: Chemkin #301; RMG #1488 + Library reaction: CurranPentane + Flux pairs: C2H4(21), C2H5(28); C2H4(21), C2H3(29); +- equation: CH3OO(26) + C2H4(21) <=> CH3OOH(33) + C2H3(29) # Reaction 302 + rate-constant: {A: 8.59, b: 3.754, Ea: 27.132} + note: |- + Reaction index: Chemkin #302; RMG #1518 + Library reaction: CurranPentane + Flux pairs: C2H4(21), C2H3(29); CH3OO(26), CH3OOH(33); +- equation: OH(6) + C2H3(29) <=> HCO(16) + CH3(17) # Reaction 303 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #303; RMG #4256 + Library reaction: FFCM1(-) + Flux pairs: C2H3(29), HCO(16); OH(6), CH3(17); +- equation: CH3(17) + C2H4(21) <=> methane(1) + C2H3(29) # Reaction 304 + duplicate: true + rate-constant: {A: 980.0, b: 2.947, Ea: 15.148} + note: |- + Reaction index: Chemkin #304; RMG #4276 + Library reaction: NOx2018 +- equation: CH3(17) + C2H4(21) <=> methane(1) + C2H3(29) # Reaction 305 + duplicate: true + rate-constant: {A: 8.1e-05, b: 4.417, Ea: 8.836} + note: |- + Reaction index: Chemkin #305; RMG #4276 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> HCO(16) + CH2O(15) # Reaction 306 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+36, b: -7.6, Ea: 12.61} + - {P: 0.1 atm, A: 2.6e+15, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 2.2e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 3.0e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 1.6e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 5.8e+35, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 3.5e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 3.0e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #306; RMG #4284 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> HCO(16) + CH2O(15) # Reaction 307 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+36, b: -7.6, Ea: 12.61} + - {P: 0.1 atm, A: 2.5e+15, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 5.3e+15, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 6.8e+15, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 1.1e+16, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 2.8e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 1.1e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 4.7e+10, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #307; RMG #4284 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> H(3) + CO(12) + CH2O(15) # Reaction 308 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.5e+36, b: -7.6, Ea: 12.64} + - {P: 0.1 atm, A: 6.3e+36, b: -7.6, Ea: 12.61} + - {P: 0.316 atm, A: 5.1e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 7.1e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 3.7e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 1.3e+36, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 8.3e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 7.1e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #308; RMG #4285 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> H(3) + CO(12) + CH2O(15) # Reaction 309 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+16, b: -1.28, Ea: 0.515} + - {P: 0.1 atm, A: 1.2e+16, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 1.3e+16, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 1.6e+16, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 2.4e+16, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 6.6e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 2.7e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 1.1e+11, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #309; RMG #4285 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO(12) + CH3O(24) # Reaction 310 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.2e+18, b: -2.66, Ea: 3.201} + - {P: 0.1 atm, A: 4.1e+14, b: -1.32, Ea: 0.886} + - {P: 0.316 atm, A: 4.3e+14, b: -1.33, Ea: 0.901} + - {P: 1.0 atm, A: 1.0e+11, b: -0.33, Ea: -0.748} + - {P: 3.16 atm, A: 1.9e+12, b: -3.0, Ea: -8.995} + - {P: 10.0 atm, A: 1.9e+24, b: -5.63, Ea: 2.0e-03} + - {P: 31.6 atm, A: 1.1e+18, b: -2.22, Ea: 5.178} + - {P: 100.0 atm, A: 5.8e+32, b: -6.45, Ea: 16.81} + note: |- + Reaction index: Chemkin #310; RMG #4286 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO(12) + CH3O(24) # Reaction 311 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.3e+09, b: 0.18, Ea: -1.717} + - {P: 0.1 atm, A: 6.0e+11, b: -2.93, Ea: -9.564} + - {P: 0.316 atm, A: 2.9e+11, b: -2.93, Ea: -10.12} + - {P: 1.0 atm, A: 5.8e+21, b: -3.54, Ea: 4.772} + - {P: 3.16 atm, A: 5.0e+15, b: -1.62, Ea: 1.849} + - {P: 10.0 atm, A: 9.3e+16, b: -1.96, Ea: 3.324} + - {P: 31.6 atm, A: 1.0e+72, b: -20.69, Ea: 15.86} + - {P: 100.0 atm, A: 1.1e+09, b: 0.31, Ea: 1.024} + note: |- + Reaction index: Chemkin #311; RMG #4286 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO2(13) + CH3(17) # Reaction 312 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.4e+35, b: -7.76, Ea: 12.63} + - {P: 0.1 atm, A: 1.7e+35, b: -7.72, Ea: 12.52} + - {P: 0.316 atm, A: 4.5e+34, b: -7.55, Ea: 12.14} + - {P: 1.0 atm, A: 7.3e+31, b: -6.7, Ea: 10.44} + - {P: 3.16 atm, A: 3.6e+35, b: -7.75, Ea: 12.83} + - {P: 10.0 atm, A: 2.1e+35, b: -7.53, Ea: 14.05} + - {P: 31.6 atm, A: 3.8e+18, b: -2.44, Ea: 5.408} + - {P: 100.0 atm, A: 1.2e+32, b: -6.32, Ea: 16.19} + note: |- + Reaction index: Chemkin #312; RMG #4287 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> CO2(13) + CH3(17) # Reaction 313 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.3e+13, b: -1.16, Ea: 0.406} + - {P: 0.1 atm, A: 6.2e+13, b: -1.16, Ea: 0.401} + - {P: 0.316 atm, A: 6.1e+13, b: -1.16, Ea: 0.397} + - {P: 1.0 atm, A: 5.3e+13, b: -1.14, Ea: 0.447} + - {P: 3.16 atm, A: 1.5e+14, b: -1.26, Ea: 0.988} + - {P: 10.0 atm, A: 5.0e+13, b: -1.11, Ea: 1.409} + - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 15.43} + - {P: 100.0 atm, A: 9.2e+08, b: 0.25, Ea: 0.855} + note: |- + Reaction index: Chemkin #313; RMG #4287 + Library reaction: NOx2018 +- equation: CH2O(15) + C2H3(29) <=> HCO(16) + C2H4(21) # Reaction 314 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.1e+07, b: 1.09, Ea: 1.807} + - {P: 0.01 atm, A: 2.5e+07, b: 0.993, Ea: 1.995} + - {P: 0.1 atm, A: 2.5e+08, b: 0.704, Ea: 2.596} + - {P: 1.0 atm, A: 1.4e+10, b: 0.209, Ea: 3.934} + - {P: 10.0 atm, A: 3.5e+13, b: -0.726, Ea: 6.944} + - {P: 100.0 atm, A: 3.3e+14, b: -0.866, Ea: 10.966} + - {P: 1000.0 atm, A: 17.0, b: 3.17, Ea: 9.4} + note: |- + Reaction index: Chemkin #314; RMG #4288 + Library reaction: NOx2018 +#- equation: CH2O(15) + C2H3(29) <=> HCO(16) + C2H4(21) # Reaction 315 +# duplicate: true +# type: pressure-dependent-Arrhenius +# rate-constants: +# - {P: 0.001 atm, A: -2.3e+16, b: -1.269, Ea: 20.617} +# - {P: 0.01 atm, A: -5.2e+16, b: -1.366, Ea: 20.805} +# - {P: 0.1 atm, A: -1.5e+18, b: -1.769, Ea: 22.524} +# - {P: 1.0 atm, A: -8.5e+19, b: -2.264, Ea: 23.862} +# - {P: 10.0 atm, A: -4.4e+23, b: -3.278, Ea: 27.795} +# - {P: 100.0 atm, A: -4.2e+24, b: -3.418, Ea: 31.817} +# - {P: 1000.0 atm, A: -2.1e+11, b: 0.618, Ea: 30.251} +# note: |- +# Reaction index: Chemkin #315; RMG #4288 +# Library reaction: NOx2018 +- equation: H2O2(10) + C2H3(29) <=> HO2(9) + C2H4(21) # Reaction 316 + rate-constant: {A: 2.0, b: 3.52, Ea: -7.48} + note: |- + Reaction index: Chemkin #316; RMG #5006 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C2H3(29), C2H4(21); + Matched reaction 434 H2O2 + C2H3 <=> C2H4 + HO2_r3 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;O_rad/NonDeO] + family: H_Abstraction +- equation: CH3O(24) + C2H3(29) <=> CH2O(15) + C2H4(21) # Reaction 317 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #317; RMG #5009 + Template reaction: Disproportionation + Flux pairs: C2H3(29), C2H4(21); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OOH(33) + C2H3(29) <=> CH2OOH(34) + C2H4(21) # Reaction 318 + rate-constant: {A: 2.801004e-03, b: 4.41, Ea: 1.633} + note: |- + Reaction index: Chemkin #318; RMG #5012 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); C2H3(29), C2H4(21); + Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2(18) + C2H4(21) <=> CH3(17) + C2H3(29) # Reaction 319 + rate-constant: {A: 1.512e+07, b: 1.91, Ea: 27.82} + note: |- + Reaction index: Chemkin #319; RMG #5017 + Template reaction: H_Abstraction + Flux pairs: CH2(18), CH3(17); C2H4(21), C2H3(29); + Estimated using template [Cd/H2/NonDeC;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: '[O]C[O](870) + C2H3(29) <=> OCHO(65) + C2H4(21)' # Reaction 320 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #320; RMG #5022 + Template reaction: Disproportionation + Flux pairs: C2H3(29), C2H4(21); [O]C[O](870), OCHO(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OCHO(65) + C2H3(29) <=> CO2(13) + C2H4(21) # Reaction 321 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #321; RMG #5025 + Template reaction: Disproportionation + Flux pairs: C2H3(29), C2H4(21); OCHO(65), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: C2H3(29) + C2H6(37) <=> C2H4(21) + C2H5(28) # Reaction 322 + rate-constant: {A: 1.08e-03, b: 4.55, Ea: 3.5} + note: |- + Reaction index: Chemkin #322; RMG #5028 + Template reaction: H_Abstraction + Flux pairs: C2H6(37), C2H5(28); C2H3(29), C2H4(21); + Matched reaction 774 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] + family: H_Abstraction +- equation: HCO(16) + C2H5(28) <=> CH3(17) + CH2CHO(43) # Reaction 323 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 9.2e+17, b: -1.299, Ea: 2.505} + - {P: 0.01 atm, A: 1.1e+18, b: -1.321, Ea: 2.569} + - {P: 0.1 atm, A: 5.7e+18, b: -1.518, Ea: 3.185} + - {P: 1.0 atm, A: 6.5e+21, b: -2.352, Ea: 6.023} + - {P: 10.0 atm, A: 1.9e+25, b: -3.249, Ea: 10.576} + - {P: 100.0 atm, A: 6.5e+22, b: -2.443, Ea: 12.647} + note: |- + Reaction index: Chemkin #323; RMG #248 + Library reaction: NOx2018 + Flux pairs: C2H5(28), CH2CHO(43); HCO(16), CH3(17); +- equation: O(7) + C2H4(21) <=> H(3) + CH2CHO(43) # Reaction 324 + rate-constant: {A: 9.2e+09, b: 0.948, Ea: 1.723} + note: |- + Reaction index: Chemkin #324; RMG #258 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CH2CHO(43); O(7), H(3); +- equation: HO2(9) + C2H3(29) <=> OH(6) + CH2CHO(43) # Reaction 325 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #325; RMG #275 + Library reaction: NOx2018 + Flux pairs: C2H3(29), CH2CHO(43); HO2(9), OH(6); +- equation: O2(2) + C2H3(29) <=> O(7) + CH2CHO(43) # Reaction 326 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.2e+20, b: -2.67, Ea: 6.742} + - {P: 0.1 atm, A: 7.0e+20, b: -2.67, Ea: 6.713} + - {P: 0.316 atm, A: 9.0e+20, b: -2.7, Ea: 6.724} + - {P: 1.0 atm, A: 6.5e+20, b: -2.65, Ea: 6.489} + - {P: 3.16 atm, A: 4.1e+20, b: -2.53, Ea: 6.406} + - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8.697} + - {P: 31.6 atm, A: 2.9e+25, b: -3.77, Ea: 11.53} + - {P: 100.0 atm, A: 9.3e+25, b: -3.8, Ea: 13.91} + note: |- + Reaction index: Chemkin #326; RMG #279 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> O(7) + CH2CHO(43) # Reaction 327 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+10, b: 0.62, Ea: -0.278} + - {P: 0.1 atm, A: 1.3e+10, b: 0.62, Ea: -0.248} + - {P: 0.316 atm, A: 1.5e+10, b: 0.6, Ea: -0.163} + - {P: 1.0 atm, A: 1.8e+10, b: 0.58, Ea: 0.038} + - {P: 3.16 atm, A: 8.9e+09, b: 0.67, Ea: 0.248} + - {P: 10.0 atm, A: 6.7e+09, b: 0.72, Ea: 0.778} + - {P: 31.6 atm, A: 1.4e+09, b: 0.92, Ea: 1.219} + - {P: 100.0 atm, A: 7.1e+07, b: 1.28, Ea: 1.401} + note: |- + Reaction index: Chemkin #327; RMG #279 + Library reaction: NOx2018 +- equation: CH2CHO(43) <=> CO(12) + CH3(17) # Reaction 328 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+30, b: -6.07, Ea: 41.332} + - {P: 0.025 atm, A: 1.5e+31, b: -6.27, Ea: 42.478} + - {P: 0.1 atm, A: 6.4e+32, b: -6.57, Ea: 44.282} + - {P: 1.0 atm, A: 6.5e+34, b: -6.87, Ea: 47.191} + - {P: 10.0 atm, A: 2.2e+35, b: -6.76, Ea: 49.548} + - {P: 100.0 atm, A: 2.2e+33, b: -5.97, Ea: 50.448} + note: |- + Reaction index: Chemkin #328; RMG #457 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CO(12); CH2CHO(43), CH3(17); +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 329 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.0e+20, b: -2.063, Ea: 3.994} + - {P: 0.1 atm, A: 6.5e+21, b: -2.371, Ea: 4.936} + - {P: 1.0 atm, A: 1.0e+33, b: -5.363, Ea: 17.064} + - {P: 10.0 atm, A: 1.8e+40, b: -7.368, Ea: 24.518} + - {P: 100.0 atm, A: 1.2e+32, b: -4.93, Ea: 22.682} + note: |- + Reaction index: Chemkin #329; RMG #458 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 330 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.0e+28, b: -4.169, Ea: 12.362} + - {P: 0.1 atm, A: 4.0e+29, b: -4.477, Ea: 13.304} + - {P: 1.0 atm, A: 1.2e+27, b: -3.851, Ea: 9.085} + - {P: 10.0 atm, A: 2.7e+28, b: -4.075, Ea: 13.264} + - {P: 100.0 atm, A: 1.97e+24, b: -2.822, Ea: 14.305} + note: |- + Reaction index: Chemkin #330; RMG #458 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> H(3) + CO(12) + CH3(17) # Reaction 331 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.1e+27, b: -3.408, Ea: 23.047} + - {P: 0.1 atm, A: 1.5e+28, b: -3.716, Ea: 23.989} + - {P: 1.0 atm, A: 1.1e+32, b: -4.773, Ea: 27.62} + - {P: 10.0 atm, A: 1.7e+35, b: -5.573, Ea: 32.381} + - {P: 100.0 atm, A: 4.5e+30, b: -4.166, Ea: 33.356} + note: |- + Reaction index: Chemkin #331; RMG #459 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CO(12); H(3), H(3); H(3), CH3(17); +- equation: O(7) + CH2CHO(43) <=> HCO(16) + CH2O(15) # Reaction 332 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #332; RMG #461 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O(7), HCO(16); +- equation: O(7) + CH2CHO(43) <=> H(3) + CO(12) + CH2O(15) # Reaction 333 + rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #333; RMG #462 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O(7), H(3); O(7), CO(12); +- equation: HO2(9) + CH2CHO(43) <=> OH(6) + HCO(16) + CH2O(15) # Reaction 334 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #334; RMG #466 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); HO2(9), OH(6); HO2(9), HCO(16); +- equation: O2(2) + CH2CHO(43) <=> OH(6) + CO(12) + CH2O(15) # Reaction 335 + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #335; RMG #467 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O2(2), OH(6); O2(2), CO(12); +- equation: CH2(18) + CH2CHO(43) <=> HCO(16) + C2H4(21) # Reaction 336 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #336; RMG #468 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), C2H4(21); CH2(18), HCO(16); +- equation: CH2(18) + CH2CHO(43) <=> H(3) + CO(12) + C2H4(21) # Reaction 337 + rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #337; RMG #469 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), C2H4(21); CH2(18), H(3); CH2(18), CO(12); +- equation: O(7) + CH2CHO(43) <=> H(3) + CO2(13) + CH2(18) # Reaction 338 + rate-constant: {A: 1.58e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #338; RMG #4259 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(43), CO2(13); O(7), H(3); O(7), CH2(18); +- equation: O2(2) + C2H3(29) <=> O(7) + CH2CHO(43) # Reaction 339 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.2e+20, b: -2.67, Ea: 6.742} + - {P: 0.1 atm, A: 7.0e+20, b: -2.67, Ea: 6.713} + - {P: 0.316 atm, A: 9.0e+20, b: -2.7, Ea: 6.724} + - {P: 1.0 atm, A: 6.5e+20, b: -2.65, Ea: 6.489} + - {P: 3.16 atm, A: 4.1e+20, b: -2.53, Ea: 6.406} + - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8.697} + - {P: 31.6 atm, A: 2.9e+25, b: -3.77, Ea: 11.53} + - {P: 100.0 atm, A: 9.3e+25, b: -3.8, Ea: 13.91} + note: |- + Reaction index: Chemkin #339; RMG #4281 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> O(7) + CH2CHO(43) # Reaction 340 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+10, b: 0.62, Ea: -0.278} + - {P: 0.1 atm, A: 1.3e+10, b: 0.62, Ea: -0.248} + - {P: 0.316 atm, A: 1.5e+10, b: 0.6, Ea: -0.163} + - {P: 1.0 atm, A: 1.8e+10, b: 0.58, Ea: 0.038} + - {P: 3.16 atm, A: 8.9e+09, b: 0.67, Ea: 0.248} + - {P: 10.0 atm, A: 6.7e+09, b: 0.72, Ea: 0.778} + - {P: 31.6 atm, A: 1.4e+09, b: 0.92, Ea: 1.219} + - {P: 100.0 atm, A: 7.1e+07, b: 1.28, Ea: 1.401} + note: |- + Reaction index: Chemkin #340; RMG #4281 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 341 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.0e+20, b: -2.063, Ea: 3.994} + - {P: 0.1 atm, A: 6.5e+21, b: -2.371, Ea: 4.936} + - {P: 1.0 atm, A: 1.0e+33, b: -5.363, Ea: 17.064} + - {P: 10.0 atm, A: 1.8e+40, b: -7.368, Ea: 24.518} + - {P: 100.0 atm, A: 1.2e+32, b: -4.93, Ea: 22.682} + note: |- + Reaction index: Chemkin #341; RMG #4310 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 342 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.0e+28, b: -4.169, Ea: 12.362} + - {P: 0.1 atm, A: 4.0e+29, b: -4.477, Ea: 13.304} + - {P: 1.0 atm, A: 1.2e+27, b: -3.851, Ea: 9.085} + - {P: 10.0 atm, A: 2.7e+28, b: -4.075, Ea: 13.264} + - {P: 100.0 atm, A: 1.97e+24, b: -2.822, Ea: 14.305} + note: |- + Reaction index: Chemkin #342; RMG #4310 + Library reaction: NOx2018 +- equation: HCO(16) + CH2(18) <=> CO(12) + CH3(17) # Reaction 343 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.36, -1.23e-03, -7.534e-04, -3.529e-04] + - [1.127, -2.083e-04, -1.275e-04, -5.963e-05] + - [-0.06427, -2.484e-04, -1.52e-04, -7.105e-05] + - [-0.0999, -1.487e-04, -9.095e-05, -4.249e-05] + - [-0.05822, -1.423e-05, -8.645e-06, -3.99e-06] + - [-0.02538, 9.693e-06, 5.973e-06, 2.829e-06] + note: |- + Reaction index: Chemkin #343; RMG #5407 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CO(12); CH2(18), CH3(17); +- equation: O(7) + C2H3(29) <=> CO(12) + CH3(17) # Reaction 344 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.954, -3.182e-04, -1.95e-04, -9.145e-05] + - [1.077, 1.106e-04, 6.774e-05, 3.175e-05] + - [-0.08799, -4.493e-05, -2.753e-05, -1.29e-05] + - [-0.1168, -2.071e-05, -1.269e-05, -5.949e-06] + - [-0.06182, 6.711e-06, 4.112e-06, 1.928e-06] + - [-0.02055, 3.007e-06, 1.843e-06, 8.65e-07] + note: |- + Reaction index: Chemkin #344; RMG #5409 + PDep reaction: PDepNetwork #138 + Flux pairs: C2H3(29), CO(12); O(7), CH3(17); +- equation: HCO(16) + CH2(18) <=> CH2CHO(43) # Reaction 345 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.512, 1.5, -1.657e-04, -7.763e-05] + - [1.157, -4.24e-04, -2.596e-04, -1.216e-04] + - [0.04494, -2.25e-04, -1.377e-04, -6.446e-05] + - [-0.04565, -7.563e-05, -4.624e-05, -2.16e-05] + - [-0.03855, -3.038e-06, -1.808e-06, -8.031e-07] + - [-0.01166, 1.703e-05, 1.046e-05, 4.92e-06] + note: |- + Reaction index: Chemkin #345; RMG #5193 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH2CHO(43); CH2(18), CH2CHO(43); +- equation: O(7) + C2H3(29) <=> HCO(16) + CH2(18) # Reaction 346 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.086, -2.492e-05, -1.527e-05, -7.163e-06] + - [2.352, -3.414e-05, -2.092e-05, -9.814e-06] + - [0.1827, -1.083e-05, -6.639e-06, -3.114e-06] + - [-0.05666, 2.472e-06, 1.515e-06, 7.11e-07] + - [-0.03444, 5.165e-06, 3.166e-06, 1.485e-06] + - [-0.01882, 3.023e-06, 1.853e-06, 8.69e-07] + note: |- + Reaction index: Chemkin #346; RMG #5204 + PDep reaction: PDepNetwork #138 + Flux pairs: C2H3(29), HCO(16); O(7), CH2(18); +- equation: O(7) + C2H3(29) <=> CH2CHO(43) # Reaction 347 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.856, 1.5, -2.066e-05, -9.69e-06] + - [1.274, -4.863e-05, -2.981e-05, -1.398e-05] + - [0.01255, -1.901e-05, -1.165e-05, -5.464e-06] + - [-0.0713, -2.543e-07, -1.553e-07, -7.24e-08] + - [-0.0431, 5.327e-06, 3.265e-06, 1.532e-06] + - [-6.742e-03, 3.975e-06, 2.436e-06, 1.143e-06] + note: |- + Reaction index: Chemkin #347; RMG #5203 + PDep reaction: PDepNetwork #138 + Flux pairs: O(7), CH2CHO(43); C2H3(29), CH2CHO(43); +- equation: O(7) + C2H4(21) <=> H(3) + CH3CO(45) # Reaction 348 + rate-constant: {A: 8.7e+12, b: -0.484, Ea: 1.957} + note: |- + Reaction index: Chemkin #348; RMG #257 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CH3CO(45); O(7), H(3); +- equation: CH3CO(45) <=> CO(12) + CH3(17) # Reaction 349 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.9e+14, b: -1.97, Ea: 14.585} + - {P: 0.025 atm, A: 2.4e+15, b: -2.0, Ea: 14.805} + - {P: 0.1 atm, A: 2.0e+16, b: -2.09, Ea: 15.197} + - {P: 1.0 atm, A: 6.5e+18, b: -2.52, Ea: 16.436} + - {P: 10.0 atm, A: 8.2e+19, b: -2.55, Ea: 17.263} + - {P: 100.0 atm, A: 1.3e+20, b: -2.32, Ea: 18.012} + note: |- + Reaction index: Chemkin #349; RMG #442 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO(12); CH3CO(45), CH3(17); + Reaction library: 'NOx2018' +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 350 + duplicate: true + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #350; RMG #444 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 351 + duplicate: true + rate-constant: {A: -1.2e+23, b: -2.473, Ea: 19.927} + negative-A: true + note: |- + Reaction index: Chemkin #351; RMG #444 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> H(3) + CO(12) + CH3(17) # Reaction 352 + rate-constant: {A: 1.2e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #352; RMG #445 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO(12); H(3), H(3); H(3), CH3(17); +- equation: O(7) + CH3CO(45) <=> CO2(13) + CH3(17) # Reaction 353 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #353; RMG #447 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO2(13); O(7), CH3(17); +- equation: O2(2) + CH3CO(45) <=> OH(6) + CO(12) + CH2O(15) # Reaction 354 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 5.1e+22, b: -3.524, Ea: 3.255} + - {P: 1.0 atm, A: 4.9e+23, b: -3.712, Ea: 5.895} + - {P: 10.0 atm, A: 4.8e+22, b: -3.303, Ea: 8.598} + note: |- + Reaction index: Chemkin #354; RMG #452 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2O(15); O2(2), OH(6); O2(2), CO(12); +- equation: CH3(17) + CH3CO(45) <=> CO(12) + C2H6(37) # Reaction 355 + rate-constant: {A: 3.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #355; RMG #453 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), C2H6(37); CH3(17), CO(12); +- equation: CH3OO(26) + CH3CO(45) <=> CO2(13) + CH3(17) + CH3O(24) # Reaction 356 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #356; RMG #455 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO2(13); CH3OO(26), CH3(17); CH3OO(26), CH3O(24); +- equation: H(3) + CH2CHO(43) <=> H(3) + CH3CO(45) # Reaction 357 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 3.6e+13, b: 0.051, Ea: 4.301} + - {P: 0.01 atm, A: 4.6e+13, b: 0.021, Ea: 4.392} + - {P: 0.1 atm, A: 3.4e+14, b: -0.217, Ea: 5.113} + - {P: 1.0 atm, A: 9.2e+17, b: -1.158, Ea: 8.193} + - {P: 10.0 atm, A: 1.6e+22, b: -2.273, Ea: 13.261} + - {P: 100.0 atm, A: 8.1e+19, b: -1.51, Ea: 15.534} + note: |- + Reaction index: Chemkin #357; RMG #460 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH3CO(45); H(3), H(3); +- equation: OH(6) + C2H3(29) <=> H(3) + CH3CO(45) # Reaction 358 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #358; RMG #4257 + Library reaction: FFCM1(-) + Flux pairs: C2H3(29), CH3CO(45); OH(6), H(3); +- equation: OH(6) + CH3CO(45) <=> OH(6) + CO(12) + CH3(17) # Reaction 359 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #359; RMG #4261 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(45), CO(12); OH(6), OH(6); OH(6), CH3(17); +- equation: HO2(9) + CH3CO(45) <=> OH(6) + CO2(13) + CH3(17) # Reaction 360 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #360; RMG #4262 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(45), CO2(13); HO2(9), OH(6); HO2(9), CH3(17); +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 361 + duplicate: true + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #361; RMG #4309 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 362 + duplicate: true + rate-constant: {A: -1.2e+23, b: -2.473, Ea: 19.927} + negative-A: true + note: |- + Reaction index: Chemkin #362; RMG #4309 + Library reaction: NOx2018 +- equation: HCO(16) + CH2(18) <=> CH3CO(45) # Reaction 363 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.188, 1.499, -7.706e-04, -3.61e-04] + - [1.594, -2.49e-04, -1.524e-04, -7.127e-05] + - [0.1311, -2.718e-04, -1.663e-04, -7.775e-05] + - [-0.01773, -1.608e-04, -9.831e-05, -4.593e-05] + - [-0.0391, -1.941e-05, -1.18e-05, -5.463e-06] + - [-0.01951, 8.028e-06, 4.959e-06, 2.358e-06] + note: |- + Reaction index: Chemkin #363; RMG #5199 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH3CO(45); CH2(18), CH3CO(45); +- equation: O(7) + C2H3(29) <=> CH3CO(45) # Reaction 364 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [5.635, 1.5, -1.97e-04, -9.24e-05] + - [1.548, 1.071e-04, 6.561e-05, 3.075e-05] + - [0.1076, -4.669e-05, -2.86e-05, -1.341e-05] + - [-0.03497, -2.159e-05, -1.323e-05, -6.201e-06] + - [-0.04287, 6.42e-06, 3.934e-06, 1.844e-06] + - [-0.01493, 2.964e-06, 1.817e-06, 8.527e-07] + note: |- + Reaction index: Chemkin #364; RMG #5209 + PDep reaction: PDepNetwork #138 + Flux pairs: O(7), CH3CO(45); C2H3(29), CH3CO(45); +- equation: CH2CHO(43) <=> CH3CO(45) # Reaction 365 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.1931, 1.716, -0.06335, -1.366e-03] + - [6.079, 0.3236, -0.0632, -4.811e-03] + - [0.02911, 0.1307, -0.01179, -7.736e-03] + - [6.839e-03, 0.02536, 3.083e-03, -3.427e-03] + - [-3.039e-03, -4.129e-03, 1.683e-03, -1.783e-04] + - [1.325e-03, -6.276e-03, -3.404e-04, 3.296e-04] + note: |- + Reaction index: Chemkin #365; RMG #5398 + PDep reaction: PDepNetwork #144 + Flux pairs: CH2CHO(43), CH3CO(45); +- equation: HCO(16) + CH3(17) <=> H2(4) + CH2CO(27) # Reaction 366 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 6.1e+06, b: 1.24, Ea: -1.733} + - {P: 0.1 atm, A: 1.1e+07, b: 1.18, Ea: -1.303} + - {P: 1.0 atm, A: 4.9e+08, b: 0.75, Ea: 0.842} + - {P: 10.0 atm, A: 1.6e+11, b: 0.109, Ea: 4.387} + note: |- + Reaction index: Chemkin #366; RMG #113 + Library reaction: NOx2018 + Flux pairs: HCO(16), CH2CO(27); CH3(17), H2(4); +- equation: O(7) + C2H4(21) <=> H2(4) + CH2CO(27) # Reaction 367 + rate-constant: {A: 1.1e+17, b: -1.831, Ea: 3.177} + note: |- + Reaction index: Chemkin #367; RMG #260 + Library reaction: NOx2018 + Flux pairs: C2H4(21), CH2CO(27); O(7), H2(4); +- equation: O(7) + C2H3(29) <=> H(3) + CH2CO(27) # Reaction 368 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #368; RMG #273 + Library reaction: NOx2018 + Flux pairs: C2H3(29), CH2CO(27); O(7), H(3); +- equation: O2(2) + C2H3(29) <=> OH(6) + CH2CO(27) # Reaction 369 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 870.0, b: 2.41, Ea: 6.061} + - {P: 0.1 atm, A: 890.0, b: 2.41, Ea: 6.078} + - {P: 0.316 atm, A: 940.0, b: 2.4, Ea: 6.112} + - {P: 1.0 atm, A: 1100.0, b: 2.39, Ea: 6.18} + - {P: 3.16 atm, A: 1100.0, b: 2.38, Ea: 6.179} + - {P: 10.0 atm, A: 1400.0, b: 2.36, Ea: 6.074} + - {P: 31.6 atm, A: 2.5e+06, b: 1.42, Ea: 8.48} + - {P: 100.0 atm, A: 1.7e+10, b: 0.36, Ea: 12.01} + note: |- + Reaction index: Chemkin #369; RMG #278 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> OH(6) + CH2CO(27) # Reaction 370 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 0.18, b: 3.12, Ea: 1.331} + - {P: 0.1 atm, A: 0.21, b: 3.11, Ea: 1.383} + - {P: 0.316 atm, A: 0.27, b: 3.08, Ea: 1.496} + - {P: 1.0 atm, A: 0.53, b: 3.01, Ea: 1.777} + - {P: 3.16 atm, A: 1.4, b: 2.9, Ea: 2.225} + - {P: 10.0 atm, A: 0.42, b: 2.93, Ea: 2.052} + - {P: 31.6 atm, A: 1.2e-04, b: 4.21, Ea: 2.043} + - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3.414} + note: |- + Reaction index: Chemkin #370; RMG #278 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> H2(4) + CH2CO(27) # Reaction 371 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #371; RMG #446 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); H(3), H2(4); +- equation: O(7) + CH3CO(45) <=> OH(6) + CH2CO(27) # Reaction 372 + rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #372; RMG #448 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); O(7), OH(6); +- equation: OH(6) + CH3CO(45) <=> H2O(8) + CH2CO(27) # Reaction 373 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #373; RMG #449 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); OH(6), H2O(8); +- equation: O2(2) + CH3CO(45) <=> HO2(9) + CH2CO(27) # Reaction 374 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.3e+08, b: 1.986, Ea: 0.228} + - {P: 1.0 atm, A: 3.6e+10, b: 0.544, Ea: 3.721} + - {P: 10.0 atm, A: 7.7e+13, b: -0.335, Ea: 7.51} + note: |- + Reaction index: Chemkin #374; RMG #451 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); O2(2), HO2(9); +- equation: CH3(17) + CH3CO(45) <=> methane(1) + CH2CO(27) # Reaction 375 + rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #375; RMG #454 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); CH3(17), methane(1); +- equation: CH2CHO(43) <=> H(3) + CH2CO(27) # Reaction 376 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.4e+25, b: -4.8, Ea: 43.424} + - {P: 0.1 atm, A: 2.4e+30, b: -5.86, Ea: 46.114} + - {P: 1.0 atm, A: 1.3e+34, b: -6.57, Ea: 49.454} + - {P: 10.0 atm, A: 3.5e+36, b: -6.92, Ea: 52.979} + - {P: 100.0 atm, A: 1.2e+36, b: -6.48, Ea: 55.191} + note: |- + Reaction index: Chemkin #376; RMG #456 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), H(3); CH2CHO(43), CH2CO(27); + Reaction library: 'NOx2018' +- equation: OH(6) + CH2CHO(43) <=> H2O(8) + CH2CO(27) # Reaction 377 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #377; RMG #463 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2CO(27); OH(6), H2O(8); +- equation: CO(12) + CH2(18) (+M) <=> CH2CO(27) (+M) # Reaction 378 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51} + Troe: {A: 0.5907, T3: 275.0, T1: 1230.0, T2: 5180.0} + efficiencies: {H2O(8): 6.0, N2: 1.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #378; RMG #475 + Library reaction: NOx2018 + Flux pairs: CO(12), CH2CO(27); CH2(18), CH2CO(27); +- equation: H(3) + CH2CO(27) <=> CO(12) + CH3(17) # Reaction 379 + rate-constant: {A: 7.8e+08, b: 1.45, Ea: 2.78} + note: |- + Reaction index: Chemkin #379; RMG #476 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO(12); H(3), CH3(17); +- equation: O(7) + CH2CO(27) <=> CO2(13) + CH2(18) # Reaction 380 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 1.35} + note: |- + Reaction index: Chemkin #380; RMG #478 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO2(13); O(7), CH2(18); +- equation: OH(6) + CH2CO(27) <=> CO2(13) + CH3(17) # Reaction 381 + rate-constant: {A: 6.7e+11, b: 0.0, Ea: -1.013} + note: |- + Reaction index: Chemkin #381; RMG #480 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO2(13); OH(6), CH3(17); +- equation: O2(2) + CH2CHO(43) <=> HO2(9) + CH2CO(27) # Reaction 382 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 23.73} + - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 27.37} + - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 23.8} + - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 25.29} + note: |- + Reaction index: Chemkin #382; RMG #1507 + Library reaction: CurranPentane + Flux pairs: CH2CHO(43), CH2CO(27); O2(2), HO2(9); +- equation: CH3(17) + CH2CO(27) <=> CO(12) + C2H5(28) # Reaction 383 + rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9.468} + note: |- + Reaction index: Chemkin #383; RMG #1513 + Library reaction: CurranPentane + Flux pairs: CH2CO(27), C2H5(28); CH3(17), CO(12); +- equation: O(7) + CH2CO(27) <=> HCO(16) + HCO(16) # Reaction 384 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #384; RMG #4253 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(27), HCO(16); O(7), HCO(16); +- equation: O(7) + CH2CO(27) <=> CO(12) + CH2O(15) # Reaction 385 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #385; RMG #4254 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(27), CH2O(15); O(7), CO(12); +- equation: H(3) + CH2CHO(43) <=> H2(4) + CH2CO(27) # Reaction 386 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #386; RMG #4258 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(43), CH2CO(27); H(3), H2(4); +- equation: O2(2) + C2H3(29) <=> OH(6) + CH2CO(27) # Reaction 387 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 870.0, b: 2.41, Ea: 6.061} + - {P: 0.1 atm, A: 890.0, b: 2.41, Ea: 6.078} + - {P: 0.316 atm, A: 940.0, b: 2.4, Ea: 6.112} + - {P: 1.0 atm, A: 1100.0, b: 2.39, Ea: 6.18} + - {P: 3.16 atm, A: 1100.0, b: 2.38, Ea: 6.179} + - {P: 10.0 atm, A: 1400.0, b: 2.36, Ea: 6.074} + - {P: 31.6 atm, A: 2.5e+06, b: 1.42, Ea: 8.48} + - {P: 100.0 atm, A: 1.7e+10, b: 0.36, Ea: 12.01} + note: |- + Reaction index: Chemkin #387; RMG #4280 + Library reaction: NOx2018 +- equation: O2(2) + C2H3(29) <=> OH(6) + CH2CO(27) # Reaction 388 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 0.18, b: 3.12, Ea: 1.331} + - {P: 0.1 atm, A: 0.21, b: 3.11, Ea: 1.383} + - {P: 0.316 atm, A: 0.27, b: 3.08, Ea: 1.496} + - {P: 1.0 atm, A: 0.53, b: 3.01, Ea: 1.777} + - {P: 3.16 atm, A: 1.4, b: 2.9, Ea: 2.225} + - {P: 10.0 atm, A: 0.42, b: 2.93, Ea: 2.052} + - {P: 31.6 atm, A: 1.2e-04, b: 4.21, Ea: 2.043} + - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3.414} + note: |- + Reaction index: Chemkin #388; RMG #4280 + Library reaction: NOx2018 +- equation: H(3) + CH2CO(27) <=> CH3CO(45) # Reaction 389 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.761, 1.484, -9.514e-03, -4.196e-03] + - [1.081, -0.01095, -6.236e-03, -2.592e-03] + - [0.154, -5.925e-03, -3.539e-03, -1.535e-03] + - [0.04423, -3.044e-03, -1.853e-03, -8.167e-04] + - [-1.951e-03, -1.307e-03, -7.263e-04, -2.861e-04] + - [-3.906e-03, -6.617e-04, -3.18e-04, -9.905e-05] + note: |- + Reaction index: Chemkin #389; RMG #5605 + PDep reaction: PDepNetwork #169 + Flux pairs: H(3), CH3CO(45); CH2CO(27), CH3CO(45); +- equation: HCO(16) + CH2(18) <=> H(3) + CH2CO(27) # Reaction 390 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.32, -2.563e-04, -1.57e-04, -7.354e-05] + - [-0.05436, -4.04e-04, -2.474e-04, -1.159e-04] + - [-0.1185, -2.222e-04, -1.36e-04, -6.366e-05] + - [-0.08108, -8.61e-05, -5.267e-05, -2.462e-05] + - [-0.04109, -1.84e-05, -1.123e-05, -5.224e-06] + - [-0.01497, 3.374e-06, 2.087e-06, 9.95e-07] + note: |- + Reaction index: Chemkin #390; RMG #5197 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH2CO(27); CH2(18), H(3); +- equation: O(7) + CH2CHO(43) <=> OH(6) + CH2CO(27) # Reaction 391 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #391; RMG #5226 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R +- equation: HO2(9) + CH2CHO(43) <=> H2O2(10) + CH2CO(27) # Reaction 392 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #392; RMG #5231 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R +- equation: CH3(17) + CH2CHO(43) <=> methane(1) + CH2CO(27) # Reaction 393 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #393; RMG #5244 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH3(17), methane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH3OO(26) + CH2CHO(43) <=> CH3OOH(33) + CH2CO(27) # Reaction 394 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #394; RMG #5252 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R +- equation: CH2OOH(34) + CH2CHO(43) <=> CH3OOH(33) + CH2CO(27) # Reaction 395 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #395; RMG #5268 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: '[CH2][O](872) + CH2CHO(43) <=> CH3O(24) + CH2CO(27)' # Reaction 396 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #396; RMG #5282 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); [CH2][O](872), CH3O(24); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCO(16) + CH2CHO(43) <=> CH2O(15) + CH2CO(27) # Reaction 397 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #397; RMG #5287 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2(18) + CH2CHO(43) <=> CH3(17) + CH2CO(27) # Reaction 398 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #398; RMG #5313 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH2(18), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(43) + C2H5(28) <=> CH2CO(27) + C2H6(37) # Reaction 399 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #399; RMG #5345 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); C2H5(28), C2H6(37); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: C2H3(29) + CH2CHO(43) <=> CH2CO(27) + C2H4(21) # Reaction 400 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #400; RMG #5367 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); C2H3(29), C2H4(21); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HO2(9) + CH3CO(45) <=> H2O2(10) + CH2CO(27) # Reaction 401 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.229} + note: |- + Reaction index: Chemkin #401; RMG #5417 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OO(26) + CH3CO(45) <=> CH3OOH(33) + CH2CO(27) # Reaction 402 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.355} + note: |- + Reaction index: Chemkin #402; RMG #5424 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH2OOH(34) + CH3CO(45) <=> CH3OOH(33) + CH2CO(27) # Reaction 403 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #403; RMG #5431 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: '[CH2][O](872) + CH3CO(45) <=> CH3O(24) + CH2CO(27)' # Reaction 404 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #404; RMG #5438 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); [CH2][O](872), CH3O(24); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(16) + CH3CO(45) <=> CH2O(15) + CH2CO(27) # Reaction 405 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.198} + note: |- + Reaction index: Chemkin #405; RMG #5442 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH2(18) + CH3CO(45) <=> CH3(17) + CH2CO(27) # Reaction 406 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #406; RMG #5453 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH2(18), CH3(17); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3CO(45) + C2H5(28) <=> CH2CO(27) + C2H6(37) # Reaction 407 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #407; RMG #5467 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); C2H5(28), C2H6(37); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H3(29) + CH3CO(45) <=> CH2CO(27) + C2H4(21) # Reaction 408 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #408; RMG #5476 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); C2H3(29), C2H4(21); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: OH(6) + C2H4(21) <=> CH2CH2OH(47) # Reaction 409 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+47, b: -11.64, Ea: 11.099} + - {P: 0.025 atm, A: 6.0e+37, b: -9.76, Ea: 1.995} + - {P: 0.1 atm, A: 6.0e+37, b: -9.65, Ea: 2.363} + - {P: 1.0 atm, A: 6.0e+37, b: -8.14, Ea: 8.043} + - {P: 10.0 atm, A: 6.0e+37, b: -7.77, Ea: 10.736} + - {P: 100.0 atm, A: 6.0e+37, b: -7.44, Ea: 14.269} + note: |- + Reaction index: Chemkin #409; RMG #265 + Library reaction: NOx2018 +- equation: OH(6) + C2H4(21) <=> CH2CH2OH(47) # Reaction 410 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+47, b: -11.64, Ea: 11.099} + - {P: 0.025 atm, A: 5.0e+37, b: -8.68, Ea: 5.355} + - {P: 0.1 atm, A: 2.6e+35, b: -7.79, Ea: 5.017} + - {P: 1.0 atm, A: 7.3e+31, b: -6.91, Ea: 2.855} + - {P: 10.0 atm, A: 3.0e+26, b: -4.87, Ea: 2.297} + - {P: 100.0 atm, A: 2.8e+19, b: -2.41, Ea: 1.011} + note: |- + Reaction index: Chemkin #410; RMG #265 + Library reaction: NOx2018 +- equation: H(3) + CH2CH2OH(47) <=> H2O(8) + C2H4(21) # Reaction 411 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.7e+17, b: -1.184, Ea: 0.335} + - {P: 0.01 atm, A: 1.6e+17, b: -1.176, Ea: 0.299} + - {P: 0.1 atm, A: 1.7e+18, b: -1.461, Ea: 1.107} + - {P: 1.0 atm, A: 2.6e+22, b: -2.599, Ea: 5.235} + - {P: 10.0 atm, A: 6.5e+23, b: -2.883, Ea: 9.307} + - {P: 100.0 atm, A: 3.6e+16, b: -0.716, Ea: 8.767} + note: |- + Reaction index: Chemkin #411; RMG #362 + Library reaction: NOx2018 + Flux pairs: CH2CH2OH(47), C2H4(21); H(3), H2O(8); +- equation: H(3) + CH2CH2OH(47) <=> OH(6) + C2H5(28) # Reaction 412 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 3.6e+13, b: 0.051, Ea: 4.302} + - {P: 0.01 atm, A: 4.6e+13, b: 0.021, Ea: 4.392} + - {P: 0.1 atm, A: 3.4e+14, b: -0.217, Ea: 5.113} + - {P: 1.0 atm, A: 9.2e+17, b: -1.158, Ea: 8.193} + - {P: 10.0 atm, A: 1.6e+22, b: -2.273, Ea: 13.261} + - {P: 100.0 atm, A: 8.1e+19, b: -1.51, Ea: 15.534} + note: |- + Reaction index: Chemkin #412; RMG #364 + Library reaction: NOx2018 + Flux pairs: CH2CH2OH(47), C2H5(28); H(3), OH(6); +- equation: O2(2) + CH2CH2OH(47) <=> OH(6) + CH2O(15) + CH2O(15) # Reaction 413 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013 atm, A: 5.6e+22, b: -3.95, Ea: 1.21} + - {P: 0.1 atm, A: 1.4e+24, b: -4.31, Ea: 2.664} + - {P: 1.0 atm, A: 4.4e+24, b: -4.36, Ea: 4.396} + - {P: 10.0 atm, A: 3.0e+25, b: -4.5, Ea: 6.763} + - {P: 100.0 atm, A: 1.2e+29, b: -5.44, Ea: 11.323} + note: |- + Reaction index: Chemkin #413; RMG #372 + Library reaction: NOx2018 + Flux pairs: CH2CH2OH(47), CH2O(15); O2(2), OH(6); O2(2), CH2O(15); +- equation: OH(6) + C2H4(21) <=> CH2CH2OH(47) # Reaction 414 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+47, b: -11.64, Ea: 11.099} + - {P: 0.025 atm, A: 6.0e+37, b: -9.76, Ea: 1.995} + - {P: 0.1 atm, A: 6.0e+37, b: -9.65, Ea: 2.363} + - {P: 1.0 atm, A: 6.0e+37, b: -8.14, Ea: 8.043} + - {P: 10.0 atm, A: 6.0e+37, b: -7.77, Ea: 10.736} + - {P: 100.0 atm, A: 6.0e+37, b: -7.44, Ea: 14.269} + note: |- + Reaction index: Chemkin #414; RMG #4275 + Library reaction: NOx2018 +- equation: OH(6) + C2H4(21) <=> CH2CH2OH(47) # Reaction 415 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.4e+47, b: -11.64, Ea: 11.099} + - {P: 0.025 atm, A: 5.0e+37, b: -8.68, Ea: 5.355} + - {P: 0.1 atm, A: 2.6e+35, b: -7.79, Ea: 5.017} + - {P: 1.0 atm, A: 7.3e+31, b: -6.91, Ea: 2.855} + - {P: 10.0 atm, A: 3.0e+26, b: -4.87, Ea: 2.297} + - {P: 100.0 atm, A: 2.8e+19, b: -2.41, Ea: 1.011} + note: |- + Reaction index: Chemkin #415; RMG #4275 + Library reaction: NOx2018 +- equation: CH2O(15) + CH3(17) <=> CH2CH2OH(47) # Reaction 416 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [3.381, 0.5753, -0.136, -3.943e-03] + - [4.325, 0.3037, 3.803e-03, -6.823e-03] + - [0.1391, 0.06281, -3.565e-03, -3.273e-03] + - [0.05599, -1.102e-03, 2.345e-04, 5.205e-06] + - [0.02822, -8.791e-03, -3.664e-04, 3.448e-04] + - [0.01236, -4.875e-03, -6.151e-04, 1.209e-04] + note: |- + Reaction index: Chemkin #416; RMG #4553 + PDep reaction: PDepNetwork #50 + Flux pairs: CH2O(15), CH2CH2OH(47); CH3(17), CH2CH2OH(47); +- equation: H2(4) + CO2(13) <=> [O]C[O](870) # Reaction 417 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-21.22, 1.352, -0.07185, -0.02207] + - [18.13, 0.1219, 0.05401, 0.01311] + - [-0.2237, -0.01031, -1.939e-03, 1.219e-03] + - [-0.02364, 1.679e-04, -9.707e-05, -8.883e-05] + - [0.02159, 2.652e-03, 1.137e-03, 2.291e-04] + - [6.135e-03, 1.296e-03, 4.536e-04, 3.791e-05] + note: |- + Reaction index: Chemkin #417; RMG #5777 + PDep reaction: PDepNetwork #113 + Flux pairs: H2(4), [O]C[O](870); CO2(13), [O]C[O](870); +- equation: H2(4) + CO2(13) <=> C1OO1(879) # Reaction 418 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-21.4, 1.322, -0.08511, -0.02508] + - [18.01, 0.125, 0.05286, 0.01125] + - [-0.1317, -7.847e-03, -6.422e-04, 1.545e-03] + - [0.01455, 5.802e-04, 1.544e-04, -4.721e-06] + - [0.02766, 3.123e-03, 1.221e-03, 1.604e-04] + - [8.703e-03, 2.078e-03, 6.471e-04, -1.364e-05] + note: |- + Reaction index: Chemkin #418; RMG #5778 + PDep reaction: PDepNetwork #113 + Flux pairs: H2(4), C1OO1(879); CO2(13), C1OO1(879); +- equation: H2(4) + CO2(13) <=> OH(6) + HCO(16) # Reaction 419 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.11, -0.01133, -6.864e-03, -3.154e-03] + - [18.2, 0.01049, 6.33e-03, 2.887e-03] + - [-0.128, -2.102e-04, -1.073e-04, -3.246e-05] + - [-0.01685, -3.404e-04, -2.076e-04, -9.645e-05] + - [0.0197, -1.744e-04, -1.069e-04, -5.015e-05] + - [7.479e-03, 2.072e-05, 1.217e-05, 5.27e-06] + note: |- + Reaction index: Chemkin #419; RMG #5780 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), HCO(16); H2(4), OH(6); +- equation: H2(4) + CO2(13) <=> H(3) + OCHO(65) # Reaction 420 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-17.91, -7.07e-03, -4.298e-03, -1.986e-03] + - [18.8, 7.732e-03, 4.691e-03, 2.16e-03] + - [-0.1036, -5.379e-04, -3.166e-04, -1.376e-04] + - [0.02357, -4.554e-04, -2.788e-04, -1.305e-04] + - [0.06394, -2.445e-04, -1.497e-04, -7.014e-05] + - [0.01924, 1.477e-05, 8.78e-06, 3.892e-06] + note: |- + Reaction index: Chemkin #420; RMG #5781 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), OCHO(65); H2(4), H(3); +- equation: H2(4) + CO2(13) <=> O(7) + [CH2][O](872) # Reaction 421 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-44.91, -3.171e-05, -1.944e-05, -9.117e-06] + - [33.18, 2.893e-05, 1.773e-05, 8.318e-06] + - [-0.01862, 1.563e-08, 9.695e-09, 4.644e-09] + - [0.1433, -3.287e-06, -2.015e-06, -9.451e-07] + - [0.1447, -2.591e-06, -1.588e-06, -7.449e-07] + - [0.01559, -2.694e-08, -1.652e-08, -7.757e-09] + note: |- + Reaction index: Chemkin #421; RMG #5782 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), [CH2][O](872); H2(4), O(7); +- equation: H2(4) + CO2(13) <=> O(7) + CH2O(15) # Reaction 422 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-25.35, -4.071e-03, -2.489e-03, -1.163e-03] + - [21.38, 3.737e-03, 2.283e-03, 1.065e-03] + - [-0.1552, -2.541e-04, -1.541e-04, -7.088e-05] + - [0.07746, -1.619e-04, -9.926e-05, -4.656e-05] + - [0.1134, -9.791e-05, -5.998e-05, -2.811e-05] + - [0.02236, -7.047e-06, -4.317e-06, -2.024e-06] + note: |- + Reaction index: Chemkin #422; RMG #5783 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), CH2O(15); H2(4), O(7); +- equation: H(3) + CH2CO(27) <=> H2(4) + HCCO(51) # Reaction 423 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 10.0} + note: |- + Reaction index: Chemkin #423; RMG #477 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), HCCO(51); H(3), H2(4); +- equation: OH(6) + CH2CO(27) <=> H2O(8) + HCCO(51) # Reaction 424 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #424; RMG #481 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), HCCO(51); OH(6), H2O(8); +- equation: O(7) + HCCO(51) <=> H(3) + CO(12) + CO(12) # Reaction 425 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #425; RMG #487 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO(12); O(7), H(3); O(7), CO(12); +- equation: OH(6) + HCCO(51) <=> O(7) + CH2CO(27) # Reaction 426 + rate-constant: {A: 1.3e+06, b: 1.99, Ea: 11.28} + note: |- + Reaction index: Chemkin #426; RMG #489 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CH2CO(27); OH(6), O(7); +- equation: OH(6) + HCCO(51) <=> CO(12) + CH2O(15) # Reaction 427 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.2e+21, b: -2.459, Ea: 2.528} + - {P: 100.0 atm, A: 1.1e+08, b: 0.11, Ea: 0.052} + note: |- + Reaction index: Chemkin #427; RMG #493 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CH2O(15); OH(6), CO(12); +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 428 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.7e+15, b: -1.19, Ea: -0.521} + - {P: 1.0 atm, A: 7.2e+27, b: -5.023, Ea: 2.468} + - {P: 10.0 atm, A: 1.0e+91, b: -20.137, Ea: 114.841} + note: |- + Reaction index: Chemkin #428; RMG #495 + Library reaction: NOx2018 +#- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 429 +# duplicate: true +# type: pressure-dependent-Arrhenius +# rate-constants: +# - {P: 0.1 atm, A: -7.4e+17, b: -1.92, Ea: 1.686} +# - {P: 1.0 atm, A: 1.1e+21, b: -2.28, Ea: 16.96} +# - {P: 10.0 atm, A: 2.3e+65, b: -16.078, Ea: 19.592} +# note: |- +# Reaction index: Chemkin #429; RMG #495 +# Library reaction: NOx2018 +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 430 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.0e+19, b: -2.08, Ea: 0.044} + - {P: 0.1 atm, A: 1.4e+19, b: -2.12, Ea: 0.088} + - {P: 1.0 atm, A: 7.1e+19, b: -2.3, Ea: 0.824} + - {P: 10.0 atm, A: 1.8e+20, b: -2.34, Ea: 2.421} + note: |- + Reaction index: Chemkin #430; RMG #495 + Library reaction: NOx2018 +- equation: O2(2) + HCCO(51) <=> H(3) + CO(12) + CO2(13) # Reaction 431 + rate-constant: {A: 4.9e+12, b: -0.142, Ea: 1.15} + note: |- + Reaction index: Chemkin #431; RMG #496 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO2(13); O2(2), H(3); O2(2), CO(12); +- equation: O2(2) + HCCO(51) <=> OH(6) + CO(12) + CO(12) # Reaction 432 + rate-constant: {A: 1.6e+11, b: -0.02, Ea: 1.02} + note: |- + Reaction index: Chemkin #432; RMG #497 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO(12); O2(2), OH(6); O2(2), CO(12); +- equation: O2(2) + HCCO(51) <=> O(7) + CO(12) + HCO(16) # Reaction 433 + rate-constant: {A: 220.0, b: 2.69, Ea: 3.54} + note: |- + Reaction index: Chemkin #433; RMG #498 + Library reaction: NOx2018 + Flux pairs: HCCO(51), HCO(16); O2(2), O(7); O2(2), CO(12); +- equation: CH2(18) + HCCO(51) <=> CO(12) + C2H3(29) # Reaction 434 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #434; RMG #499 + Library reaction: NOx2018 + Flux pairs: HCCO(51), C2H3(29); CH2(18), CO(12); +- equation: OH(6) + HCCO(51) => H2(4) + CO(12) + CO(12) # Reaction 435 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #435; RMG #1514 + Library reaction: CurranPentane + Flux pairs: HCCO(51), CO(12); OH(6), H2(4); OH(6), CO(12); +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 436 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.7e+15, b: -1.19, Ea: -0.521} + - {P: 1.0 atm, A: 7.2e+27, b: -5.023, Ea: 2.468} + - {P: 10.0 atm, A: 1.0e+91, b: -20.137, Ea: 114.841} + note: |- + Reaction index: Chemkin #436; RMG #4314 + Library reaction: NOx2018 +#- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 437 +# duplicate: true +# type: pressure-dependent-Arrhenius +# rate-constants: +# - {P: 0.1 atm, A: -7.4e+17, b: -1.92, Ea: 1.686} +# - {P: 1.0 atm, A: 1.1e+21, b: -2.28, Ea: 16.96} +# - {P: 10.0 atm, A: 2.3e+65, b: -16.078, Ea: 19.592} +# note: |- +# Reaction index: Chemkin #437; RMG #4314 +# Library reaction: NOx2018 +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 438 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.0e+19, b: -2.08, Ea: 0.044} + - {P: 0.1 atm, A: 1.4e+19, b: -2.12, Ea: 0.088} + - {P: 1.0 atm, A: 7.1e+19, b: -2.3, Ea: 0.824} + - {P: 10.0 atm, A: 1.8e+20, b: -2.34, Ea: 2.421} + note: |- + Reaction index: Chemkin #438; RMG #4314 + Library reaction: NOx2018 +- equation: CO(12) + HCO(16) <=> O(7) + HCCO(51) # Reaction 439 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-20.44, -1.12e-04, -6.865e-05, -3.22e-05] + - [20.02, -7.765e-06, -4.758e-06, -2.231e-06] + - [0.1249, -2.957e-05, -1.812e-05, -8.498e-06] + - [0.0303, -1.003e-05, -6.149e-06, -2.884e-06] + - [7.279e-03, -2.863e-06, -1.755e-06, -8.227e-07] + - [1.835e-03, -7.88e-07, -4.828e-07, -2.263e-07] + note: |- + Reaction index: Chemkin #439; RMG #4689 + PDep reaction: PDepNetwork #77 + Flux pairs: HCO(16), HCCO(51); CO(12), O(7); +- equation: H2O2(10) + HCCO(51) <=> HO2(9) + CH2CO(27) # Reaction 440 + rate-constant: {A: 1.322876, b: 3.555, Ea: -5.755} + note: |- + Reaction index: Chemkin #440; RMG #5512 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); HCCO(51), CH2CO(27); + Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(9) + HCCO(51) <=> O2(2) + CH2CO(27) # Reaction 441 + rate-constant: {A: 0.02051684, b: 4.261, Ea: 19.764} + note: |- + Reaction index: Chemkin #441; RMG #5515 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); HCCO(51), CH2CO(27); + Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH3(17) + CH2CO(27) <=> methane(1) + HCCO(51) # Reaction 442 + rate-constant: {A: 14.26, b: 3.317, Ea: 6.61} + note: |- + Reaction index: Chemkin #442; RMG #5517 + Template reaction: H_Abstraction + Flux pairs: CH3(17), methane(1); CH2CO(27), HCCO(51); + From training reaction 251 used for Cd_Cdd/H2;C_methyl + Exact match found for rate rule [Cd_Cdd/H2;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH3OOH(33) + HCCO(51) <=> CH3OO(26) + CH2CO(27) # Reaction 443 + rate-constant: {A: 0.6614378, b: 3.555, Ea: -5.755} + note: |- + Reaction index: Chemkin #443; RMG #5522 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); HCCO(51), CH2CO(27); + Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH3O(24) + HCCO(51) <=> CH2O(15) + CH2CO(27) # Reaction 444 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #444; RMG #5525 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OOH(33) + HCCO(51) <=> CH2OOH(34) + CH2CO(27) # Reaction 445 + rate-constant: {A: 0.01431393, b: 4.34, Ea: 14.033} + note: |- + Reaction index: Chemkin #445; RMG #5532 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); HCCO(51), CH2CO(27); + Estimated using template [C_pri;Cd_Cdd_rad/H] for rate rule [C/H3/O;Cd_Cdd_rad/H] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: HCO(16) + HCCO(51) <=> CO(12) + CH2CO(27) # Reaction 446 + rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #446; RMG #5533 + Template reaction: CO_Disproportionation + Flux pairs: HCCO(51), CH2CO(27); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO +- equation: CH2O(15) + HCCO(51) <=> HCO(16) + CH2CO(27) # Reaction 447 + rate-constant: {A: 14.91317, b: 3.535, Ea: 12.812} + note: |- + Reaction index: Chemkin #447; RMG #5538 + Template reaction: H_Abstraction + Flux pairs: CH2O(15), HCO(16); HCCO(51), CH2CO(27); + Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH2(18) + CH2CO(27) <=> CH3(17) + HCCO(51) # Reaction 448 + rate-constant: {A: 8.55226, b: 3.738, Ea: 6.479} + note: |- + Reaction index: Chemkin #448; RMG #5543 + Template reaction: H_Abstraction + Flux pairs: CH2(18), CH3(17); CH2CO(27), HCCO(51); + Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: '[O]C[O](870) + HCCO(51) <=> OCHO(65) + CH2CO(27)' # Reaction 449 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #449; RMG #5553 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); [O]C[O](870), OCHO(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OCHO(65) + HCCO(51) <=> CO2(13) + CH2CO(27) # Reaction 450 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #450; RMG #5556 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); OCHO(65), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCCO(51) + C2H6(37) <=> CH2CO(27) + C2H5(28) # Reaction 451 + rate-constant: {A: 0.099, b: 4.34, Ea: 17.0} + note: |- + Reaction index: Chemkin #451; RMG #5563 + Template reaction: H_Abstraction + Flux pairs: C2H6(37), C2H5(28); HCCO(51), CH2CO(27); + From training reaction 888 used for C/H3/Cs\H3;Cd_Cdd_rad/H + Exact match found for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: HCCO(51) + C2H5(28) <=> CH2CO(27) + C2H4(21) # Reaction 452 + rate-constant: {A: 4.56e+14, b: -0.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #452; RMG #5566 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); C2H5(28), C2H4(21); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_N-Sp-5CS-4CCNSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH2CO(27) + C2H3(29) <=> HCCO(51) + C2H4(21) # Reaction 453 + rate-constant: {A: 0.0834, b: 4.34, Ea: 1.0} + note: |- + Reaction index: Chemkin #453; RMG #5575 + Template reaction: H_Abstraction + Flux pairs: C2H3(29), C2H4(21); CH2CO(27), HCCO(51); + From training reaction 1789 used for Cd_Cdd/H2;Cd_Cd\H2_pri_rad + Exact match found for rate rule [Cd_Cdd/H2;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HCCO(51) + CH3CO(45) <=> CH2CO(27) + CH2CO(27) # Reaction 454 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #454; RMG #5594 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HCCO(51), CH2CO(27); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: HCCO(51) + CH2CHO(43) <=> CH2CO(27) + CH2CO(27) # Reaction 455 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #455; RMG #5595 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HCCO(51), CH2CO(27); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: H(3) + HCCO(51) <=> CH2CO(27) # Reaction 456 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.89, 1.078, -0.1617, -0.02263] + - [-0.4975, 0.2844, 0.08052, -7.574e-03] + - [-0.1785, 0.03607, 0.02372, 7.624e-03] + - [-0.05973, -3.859e-04, 2.933e-03, 2.886e-03] + - [-0.02153, -1.052e-03, -1.498e-04, 3.983e-04] + - [-9.455e-03, 7.828e-04, 7.895e-05, -9.735e-05] + note: |- + Reaction index: Chemkin #456; RMG #5988 + PDep reaction: PDepNetwork #183 + Flux pairs: H(3), CH2CO(27); HCCO(51), CH2CO(27); +- equation: OH(6) + CO(12) <=> HOCO(14) # Reaction 457 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013158 atm, A: 1.7e+15, b: -2.68, Ea: 0.859} + - {P: 0.13158 atm, A: 5.9e+18, b: -3.35, Ea: 0.887} + - {P: 1.3158 atm, A: 2.6e+20, b: -3.5, Ea: 1.309} + - {P: 13.158 atm, A: 7.1e+20, b: -3.32, Ea: 1.763} + - {P: 131.58 atm, A: 1.1e+20, b: -2.78, Ea: 2.056} + note: |- + Reaction index: Chemkin #457; RMG #53 + Library reaction: NOx2018 + Flux pairs: OH(6), HOCO(14); CO(12), HOCO(14); + Reaction library: 'NOx2018' +- equation: H2O2(10) + CO(12) <=> OH(6) + HOCO(14) # Reaction 458 + rate-constant: {A: 3.6e+04, b: 2.5, Ea: 28.66} + note: |- + Reaction index: Chemkin #458; RMG #56 + Library reaction: NOx2018 + Flux pairs: CO(12), HOCO(14); H2O2(10), OH(6); +- equation: HOCO(14) (+M) <=> H(3) + CO2(13) (+M) # Reaction 459 + type: falloff + low-P-rate-constant: {A: 6.0e+26, b: -3.148, Ea: 37.116} + high-P-rate-constant: {A: 8.2e+11, b: 0.413, Ea: 35.335} + Troe: {A: 0.39, T3: 1.0e-30, T1: 1.0e+30} + note: |- + Reaction index: Chemkin #459; RMG #57 + Library reaction: NOx2018 + Flux pairs: HOCO(14), H(3); HOCO(14), CO2(13); + Reaction library: 'NOx2018' +- equation: H(3) + HOCO(14) <=> H2(4) + CO2(13) # Reaction 460 + rate-constant: {A: 3.1e+17, b: -1.347, Ea: 0.555} + note: |- + Reaction index: Chemkin #460; RMG #58 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); H(3), H2(4); +- equation: H(3) + HOCO(14) <=> H2O(8) + CO(12) # Reaction 461 + rate-constant: {A: 6.0e+15, b: -0.525, Ea: 2.125} + note: |- + Reaction index: Chemkin #461; RMG #59 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO(12); H(3), H2O(8); +- equation: O(7) + HOCO(14) <=> OH(6) + CO2(13) # Reaction 462 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #462; RMG #60 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); O(7), OH(6); +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 463 + duplicate: true + rate-constant: {A: 4.6e+12, b: 0.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #463; RMG #61 + Library reaction: NOx2018 +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 464 + duplicate: true + rate-constant: {A: 9.5e+06, b: 2.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #464; RMG #61 + Library reaction: NOx2018 +- equation: HO2(9) + HOCO(14) <=> H2O2(10) + CO2(13) # Reaction 465 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #465; RMG #62 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); HO2(9), H2O2(10); +- equation: O2(2) + HOCO(14) <=> HO2(9) + CO2(13) # Reaction 466 + rate-constant: {A: 4.0e+09, b: 1.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #466; RMG #63 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); O2(2), HO2(9); +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 467 + duplicate: true + rate-constant: {A: 4.6e+12, b: 0.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #467; RMG #4265 + Library reaction: NOx2018 +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 468 + duplicate: true + rate-constant: {A: 9.5e+06, b: 2.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #468; RMG #4265 + Library reaction: NOx2018 +- equation: O(7) + HCO(16) <=> HOCO(14) # Reaction 469 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.946, 1.483, -0.01036, -4.765e-03] + - [0.1064, 9.563e-04, 5.793e-04, 2.66e-04] + - [-0.03877, 1.774e-03, 1.065e-03, 4.807e-04] + - [3.891e-04, 4.4e-04, 2.643e-04, 1.195e-04] + - [7.06e-03, 4.109e-05, 2.534e-05, 1.201e-05] + - [4.236e-03, 3.975e-06, 2.701e-06, 1.486e-06] + note: |- + Reaction index: Chemkin #469; RMG #4835 + PDep reaction: PDepNetwork #72 + Flux pairs: O(7), HOCO(14); HCO(16), HOCO(14); +- equation: OCHO(65) <=> HOCO(14) # Reaction 470 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [2.952, 2.519, -0.1919, -0.03128] + - [4.137, 0.135, 0.03185, -9.005e-03] + - [-0.1756, 8.801e-03, 4.669e-03, 1.095e-03] + - [-0.06002, -2.908e-03, -4.198e-04, 5.214e-04] + - [-0.01562, -1.186e-03, -2.902e-04, 1.272e-04] + - [-2.972e-03, -5.309e-05, 2.007e-05, 4.172e-05] + note: |- + Reaction index: Chemkin #470; RMG #4904 + PDep reaction: PDepNetwork #7 + Flux pairs: OCHO(65), HOCO(14); +- equation: HOCO(14) + CH3(17) <=> CO2(13) + methane(1) # Reaction 471 + rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #471; RMG #4915 + Template reaction: Disproportionation + Flux pairs: CH3(17), methane(1); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +- equation: HOCO(14) + CH2(18) <=> CO2(13) + CH3(17) # Reaction 472 + rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #472; RMG #4916 + Template reaction: Disproportionation + Flux pairs: CH2(18), CH3(17); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C +- equation: HCO(16) + HOCO(14) <=> CO2(13) + CH2O(15) # Reaction 473 + rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #473; RMG #4919 + Template reaction: Disproportionation + Flux pairs: HCO(16), CH2O(15); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +- equation: HOCO(14) + CH3OO(26) <=> CO2(13) + CH3OOH(33) # Reaction 474 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #474; RMG #4927 + Template reaction: Disproportionation + Flux pairs: CH3OO(26), CH3OOH(33); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: HOCO(14) + CH2OOH(34) <=> CO2(13) + CH3OOH(33) # Reaction 475 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #475; RMG #4928 + Template reaction: Disproportionation + Flux pairs: CH2OOH(34), CH3OOH(33); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: HOCO(14) + [CH2][O](872) <=> CO2(13) + CH3O(24) # Reaction 476 + rate-constant: {A: 4.82e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #476; RMG #4930 + Template reaction: Disproportionation + Flux pairs: [CH2][O](872), CH3O(24); HOCO(14), CO2(13); + Estimated from 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 +- equation: HOCO(14) + C2H5(28) <=> CO2(13) + C2H6(37) # Reaction 477 + rate-constant: {A: 2.41e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #477; RMG #4933 + Template reaction: Disproportionation + Flux pairs: C2H5(28), C2H6(37); HOCO(14), CO2(13); + Estimated from 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 +- equation: HOCO(14) + C2H3(29) <=> CO2(13) + C2H4(21) # Reaction 478 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #478; RMG #5024 + Template reaction: Disproportionation + Flux pairs: C2H3(29), C2H4(21); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +- equation: HOCO(14) + HCCO(51) <=> CO2(13) + CH2CO(27) # Reaction 479 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #479; RMG #5555 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +- equation: OH(6) + CO(12) <=> OCHO(65) # Reaction 480 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.99, 1.044, -0.183, -0.03094] + - [1.924, 0.149, 0.03849, -7.434e-03] + - [-0.1723, 9.968e-03, 5.689e-03, 1.654e-03] + - [-0.06648, -2.929e-03, -3.079e-04, 6.334e-04] + - [-0.02443, -9.436e-04, -1.671e-04, 1.64e-04] + - [-8.037e-03, 1.694e-04, 1.191e-04, 6.265e-05] + note: |- + Reaction index: Chemkin #480; RMG #5980 + PDep reaction: PDepNetwork #63 + Flux pairs: OH(6), OCHO(65); CO(12), OCHO(65); diff --git a/tests/test_simulate_adapters/data/cantera_idt_test/iteration_3/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_3/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..afc6384c --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_3/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,62300 @@ +cantera-version: 2.6.0 +date: Tue, 16 Jan 2024 11:56:40 +0200 +elements: +- atomic-weight: 13.003 + symbol: Ci +- atomic-weight: 2.014 + symbol: D +- atomic-weight: 17.999 + symbol: Oi +- atomic-weight: 3.016 + symbol: T +- atomic-weight: 195.083 + symbol: X +generator: ck2yaml +input-files: +- chem_annotated.inp +- tran.dat +phases: +- elements: + - H + - D + - T + - C + - Ci + - O + - Oi + - N + - Ne + - Ar + - He + - Si + - S + - F + - Cl + - Br + - I + - X + kinetics: gas + name: gas + species: + - N2 + - Ar + - Ne + - n-heptane(1) + - O2(2) + - H(3) + - H2(4) + - He(5) + - OH(6) + - O(7) + - H2O(8) + - HO2(9) + - H2O2(10) + - O3(11) + - CO(12) + - CO2(13) + - CH2O(15) + - HCO(16) + - CH3(17) + - CH4(18) + - CH2(19) + - C2H4(22) + - CH3O(25) + - CH3OO(27) + - C2H5(29) + - CH3OOH(34) + - CH2OOH(35) + - C2H6(38) + - CH3CHO(39) + - CH3CH2O(40) + - CH3CH2OO(41) + - CH2CHO(44) + - CH3CH2OOH(63) + - OCHO(66) + - BD(149) + - C2H3CHO(226) + - C2H5CHO(228) + - C3H8(243) + - NC3H7(244) + - IC3H7(245) + - C3H5-A(246) + - C3H6(247) + - NC3H7O2(248) + - NC3H7O2H(249) + - IC3H7O2(250) + - C3H6OOH1-2(259) + - C3H6OOH1-3(260) + - C3H6O1-2(262) + - C3H7O4(265) + - C3H5O(274) + - NC3H7O(325) + - PC4H9(328) + - SC4H9(329) + - PC4H9O2(330) + - PC4H9O2H(331) + - SC4H9O2(332) + - C4H8-1(334) + - C4H8-2(335) + - C4H71-3(336) + - C4H71-4(337) + - CH3CHCHCHO(355) + - C4H8O1-3(358) + - C4H8O1-4(359) + - PC4H9O(360) + - C4H8OOH1-3(363) + - C4H8OOH1-4(364) + - C4H9O4(369) + - C4H9O4(382) + - NC4KET13(396) + - NC3H7CHO(408) + - OC4H6O(478) + - C5H11-1(562) + - C5H11-2(563) + - C5H10-1(565) + - C5H11O-1(574) + - C5H11O2-1(577) + - C5H11O2H-1(578) + - C5H11O2-2(579) + - C5H10OOH1-3(584) + - C5H10OOH1-4(585) + - C5H10OOH2-4(589) + - C5H10O1-3(594) + - C5H10O1-4(595) + - C5H11O4(600) + - C5H11O4(601) + - NC5KET13(613) + - C5H11O4(616) + - C5H11O4(618) + - C5H10O3(643) + - CHOCH2C3H6O(664) + - CC[CH]CCCC(871) + - CCC[CH]CCC(872) + - '[CH2]CCCCC(873)' + - C[CH]CCCCC(874) + - '[CH2]CCCCCC(875)' + - O2(877) + - C6H12(898) + - C[CH]CCCC(904) + - CC[CH]CCC(905) + - CCCCCC[O](907) + - CCCCCCOO(908) + - CCCCCCO[O](909) + - C6H13O2(919) + - C5H10O(953) + - C6H13O2(990) + - C[CH]CC[O](996) + - C3H6O(1009) + - C7H14(1099) + - C7H14(1101) + - CCCCCCCOO(1115) + - C6H13O2(1144) + - C7H14(1160) + - C7H15O(1245) + - C7H16O2(1246) + - C7H15O2(1247) + - C7H15O(1254) + - C7H16O2(1255) + - C7H15O2(1256) + - C7H15O2(1283) + - C7H15O(1292) + - C7H16O2(1293) + - C7H15O2(1294) + - CCCCCCC[O](1296) + - '[O]C[O](1343)' + - C7H15O2(1444) + - C7H15O2(1445) + - C7H15O2(1446) + - C7H15O2(1463) + - C7H15O2(1464) + - C7H15O2(1465) + - C6H13O2(1478) + - C4H8O(1487) + - C7H15O2(1558) + - C5H10O(1562) + - C7H14O(1597) + - C7H14O2(1598) + - C7H14O(1601) + - C7H15O2(1633) + - '[CH2][O](1697)' + - '[CH]1CC1(1735)' + - C3H5O2(1740) + - '[CH2]C1CO1(1811)' + - C7H14O(1963) + - C7H14O(2122) + - C7H14O(2126) + - C4H7O2(2168) + - '[CH2]C1CC1(2327)' + - C7H14O(2330) + - C6H12O(2476) + - C6H12O(2550) + - C7H14O(2559) + - C7H14O(2586) + - C5H10O3(2603) + - C7H14O(2673) + - CCCC1CCCO1(2683) + - C1OO1(2702) + - C7H13O(2881) + - C7H14O(2885) + - C7H15O(3066) + - C7H14O(5124) + - C7H15O3(5307) + - C7H15O3(5516) + - C7H15O3(5519) + - C7H14O3(6606) + - C7H13O2(6671) + - C7H14O(8516) + state: + P: 1 atm + T: 300.0 + thermo: ideal-gas + transport: mixture-averaged +reactions: +- efficiencies: + Ar: 0.0 + H(3): 0.0 + H2(4): 0.0 + H2O(8): 14.3 + He(5): 0.0 + N2: 0.0 + O2(2): 0.0 + equation: H(3) + H(3) + M <=> H2(4) + M + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H2(4); + rate-constant: + A: 7.0e+17 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: O2(2) + H(3) + H(3) <=> O2(2) + H2(4) + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2(4); H(3), H2(4); + rate-constant: + A: 8.8e+22 + Ea: 0.8 + b: -1.835 +- equation: Ar + H2(4) <=> Ar + H(3) + H(3) + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); Ar, Ar; Ar, H(3); + rate-constant: + A: 5.84e+18 + Ea: 104.38 + b: -1.1 +- equation: He(5) + H2(4) <=> He(5) + H(3) + H(3) + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); He(5), He(5); He(5), H(3); + rate-constant: + A: 5.84e+18 + Ea: 104.38 + b: -1.1 +- equation: H(3) + H(3) + H2(4) <=> H2(4) + H2(4) + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H2(4); H(3), H2(4); H(3), H2(4); + rate-constant: + A: 1.0e+17 + Ea: 0.0 + b: -0.6 +- equation: N2 + H(3) + H(3) <=> N2 + H2(4) + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2, N2; H(3), H2(4); H(3), H2(4); + rate-constant: + A: 5.4e+18 + Ea: 0.0 + b: -1.3 +- equation: H(3) + H(3) + H(3) <=> H(3) + H2(4) + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H(3); H(3), H(3); + rate-constant: + A: 3200000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + H(3) + H(3) <=> OH(6) + OH(6) + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), OH(6); H(3), OH(6); + rate-constant: + A: 4.0e+22 + Ea: 0.8 + b: -1.835 +- efficiencies: + Ar: 0.75 + CO(12): 1.9 + CO2(13): 3.8 + H2(4): 2.5 + H2O(8): 5.0 + He(5): 0.75 + O2(2): 0.0 + equation: O(7) + H(3) + M <=> OH(6) + M + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H(3), OH(6); + rate-constant: + A: 6.75e+18 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: O(7) + O2(2) + H(3) <=> O2(2) + OH(6) + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), OH(6); O(7), OH(6); + rate-constant: + A: 7.35e+22 + Ea: 0.8 + b: -1.835 +- efficiencies: + CO(12): 1.9 + CO2(13): 3.8 + H2(4): 3.0 + H2O(8): 0.0 + He(5): 1.1 + N2: 2.0 + O2(2): 0.0 + equation: H2O(8) + M <=> H(3) + OH(6) + M + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H(3); H2O(8), OH(6); + rate-constant: + A: 6.06e+27 + Ea: 120.77 + b: -3.312 + type: three-body +- equation: H2O(8) + H2O(8) <=> H(3) + OH(6) + H2O(8) + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H2O(8); H2O(8), H(3); H2O(8), OH(6); + rate-constant: + A: 1.0e+26 + Ea: 120.16 + b: -2.44 +- equation: O2(2) + H(3) + OH(6) <=> O2(2) + H2O(8) + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2O(8); OH(6), H2O(8); + rate-constant: + A: 2.56e+22 + Ea: 0.8 + b: -1.835 +- Troe: + A: 0.0 + T1: 1.0e-10 + T2: 1.0e+30 + T3: 1750.0 + efficiencies: + Ar: 0.72 + CO2(13): 3.61 + H2(4): 1.5 + H2O(8): 16.6 + He(5): 0.57 + equation: O2(2) + H(3) (+M) <=> HO2(9) (+M) + high-P-rate-constant: + A: 4660000000000.0 + Ea: 0.0 + b: 0.44 + low-P-rate-constant: + A: 1.225e+19 + Ea: 0.0 + b: -1.2 + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H(3), HO2(9); + type: falloff +- equation: O2(2) + H(3) <=> O(7) + OH(6) + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), O(7); + rate-constant: + A: 104000000000000.0 + Ea: 15.286 + b: 0.0 +- equation: OH(6) + OH(6) <=> O(7) + H2O(8) + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); OH(6), O(7); + rate-constant: + A: 2668000.0 + Ea: -1.647 + b: 1.82 +- equation: OH(6) + HO2(9) <=> O2(2) + H2O(8) + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); OH(6), H2O(8); + rate-constant: + A: 2140000.0 + Ea: 2.18 + b: 1.65 +- efficiencies: + Ar: 0.0 + H2O(8): 5.0 + He(5): 0.0 + N2: 2.0 + O(7): 28.8 + O2(2): 8.0 + O3(11): 8.0 + equation: O(7) + O(7) + M <=> O2(2) + M + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); O(7), O2(2); + rate-constant: + A: 1.0e+17 + Ea: 0.0 + b: -1.0 + type: three-body +- equation: Ar + O(7) + O(7) <=> Ar + O2(2) + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); Ar, Ar; O(7), Ar; + rate-constant: + A: 18860000000000.0 + Ea: -1.788 + b: 0.0 +- equation: He(5) + O(7) + O(7) <=> He(5) + O2(2) + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); He(5), He(5); O(7), He(5); + rate-constant: + A: 18860000000000.0 + Ea: -1.788 + b: 0.0 +- equation: O(7) + H2O(8) <=> H(3) + HO2(9) + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); O(7), H(3); + rate-constant: + A: 220000000.0 + Ea: 61.6 + b: 2.0 +- equation: OH(6) + H2O(8) <=> HO2(9) + H2(4) + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); OH(6), H2(4); + rate-constant: + A: 7900000000.0 + Ea: 71.7 + b: 0.43 +- Troe: + A: 0.42 + T1: 1.0e+30 + T3: 1.0e+30 + efficiencies: + CO(12): 2.8 + CO2(13): 1.6 + H2(4): 3.7 + H2O(8): 7.5 + H2O2(10): 7.7 + He(5): 0.65 + N2: 1.5 + O2(2): 1.2 + equation: H2O2(10) (+M) <=> OH(6) + OH(6) (+M) + high-P-rate-constant: + A: 2000000000000.0 + Ea: 48.75 + b: 0.9 + low-P-rate-constant: + A: 2.49e+24 + Ea: 48.75 + b: -2.3 + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), OH(6); H2O2(10), OH(6); + type: falloff +- equation: H(3) + H2O2(10) <=> HO2(9) + H2(4) + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); H(3), H2(4); + rate-constant: + A: 5020000.0 + Ea: 4.3 + b: 2.07 +- equation: H(3) + H2O2(10) <=> OH(6) + H2O(8) + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), H2O(8); H(3), OH(6); + rate-constant: + A: 20300000.0 + Ea: 2.62 + b: 2.02 +- equation: O(7) + H2O2(10) <=> OH(6) + HO2(9) + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); O(7), OH(6); + rate-constant: + A: 9550000.0 + Ea: 3.97 + b: 2.0 +- duplicate: true + equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: primaryH2O2 + rate-constant: + A: 1740000000000.0 + Ea: 0.318 + b: 0.0 +- duplicate: true + equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) + note: |- + Reaction index: Chemkin #28; RMG #27 + Library reaction: primaryH2O2 + rate-constant: + A: 75900000000000.0 + Ea: 7.269 + b: 0.0 +- equation: O(7) + H2(4) <=> H(3) + OH(6) + note: |- + Reaction index: Chemkin #29; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H2(4), H(3); + rate-constant: + A: 50800.0 + Ea: 6.292 + b: 2.67 +- equation: OH(6) + H2(4) <=> H(3) + H2O(8) + note: |- + Reaction index: Chemkin #30; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); H2(4), H(3); + rate-constant: + A: 214000000.0 + Ea: 3.45 + b: 1.52 +- equation: O(7) + HO2(9) <=> O2(2) + OH(6) + note: |- + Reaction index: Chemkin #31; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); O(7), OH(6); + rate-constant: + A: 28500000000.0 + Ea: -0.724 + b: 1.0 +- equation: H(3) + HO2(9) <=> OH(6) + OH(6) + note: |- + Reaction index: Chemkin #32; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), OH(6); H(3), OH(6); + rate-constant: + A: 70790000000000.0 + Ea: 0.295 + b: 0.0 +- equation: O2(2) + H2(4) <=> H(3) + HO2(9) + note: |- + Reaction index: Chemkin #33; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), H(3); + rate-constant: + A: 740000.0 + Ea: 53.5 + b: 2.43 +- duplicate: true + equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) + note: |- + Reaction index: Chemkin #34; RMG #33 + Library reaction: primaryH2O2 + rate-constant: + A: 103000000000000.0 + Ea: 11.04 + b: 0.0 +- duplicate: true + equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) + note: |- + Reaction index: Chemkin #35; RMG #33 + Library reaction: primaryH2O2 + rate-constant: + A: 194000000000.0 + Ea: -1.409 + b: 0.0 +- equation: HO2(9) + HO2(9) + M <=> O2(2) + H2O2(10) + M + note: |- + Reaction index: Chemkin #36; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), H2O2(10); HO2(9), O2(2); + rate-constant: + A: 684000000000000.0 + Ea: -1.95 + b: 0.0 + type: three-body +- equation: HO2(9) + HO2(9) <=> O3(11) + H2O(8) + note: |- + Reaction index: Chemkin #37; RMG #35 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O3(11); HO2(9), H2O(8); + rate-constant: + A: 100.0 + Ea: 0.0 + b: 0.0 +- efficiencies: + Ar: 0.0 + He(5): 0.0 + O(7): 4.0 + O2(2): 0.95 + O3(11): 2.5 + equation: O(7) + O2(2) + M <=> O3(11) + M + note: |- + Reaction index: Chemkin #38; RMG #36 + Library reaction: primaryH2O2 + Flux pairs: O(7), O3(11); O2(2), O3(11); + rate-constant: + A: 6.53e+17 + Ea: 0.0 + b: -1.5 + type: three-body +- duplicate: true + equation: Ar + O(7) + O2(2) <=> Ar + O3(11) + note: |- + Reaction index: Chemkin #39; RMG #37 + Library reaction: primaryH2O2 + rate-constant: + A: 4.29e+17 + Ea: 0.0 + b: -1.5 +- duplicate: true + equation: Ar + O(7) + O2(2) <=> Ar + O3(11) + note: |- + Reaction index: Chemkin #40; RMG #37 + Library reaction: primaryH2O2 + rate-constant: + A: 5.1e+21 + Ea: 0.0 + b: -3.2 +- duplicate: true + equation: He(5) + O(7) + O2(2) <=> He(5) + O3(11) + note: |- + Reaction index: Chemkin #41; RMG #38 + Library reaction: primaryH2O2 + rate-constant: + A: 4.29e+17 + Ea: 0.0 + b: -1.5 +- duplicate: true + equation: He(5) + O(7) + O2(2) <=> He(5) + O3(11) + note: |- + Reaction index: Chemkin #42; RMG #38 + Library reaction: primaryH2O2 + rate-constant: + A: 5.1e+21 + Ea: 0.0 + b: -3.2 +- equation: O(7) + O3(11) <=> O2(2) + O2(2) + note: |- + Reaction index: Chemkin #43; RMG #39 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); O(7), O2(2); + rate-constant: + A: 4820000000000.0 + Ea: 4.094 + b: 0.0 +- equation: O3(11) + H(3) <=> O2(2) + OH(6) + note: |- + Reaction index: Chemkin #44; RMG #40 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); H(3), OH(6); + rate-constant: + A: 84300000000000.0 + Ea: 0.934 + b: 0.0 +- equation: O3(11) + H(3) <=> O(7) + HO2(9) + note: |- + Reaction index: Chemkin #45; RMG #41 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); H(3), O(7); + rate-constant: + A: 100.0 + Ea: 0.0 + b: 0.0 +- equation: O3(11) + OH(6) <=> O2(2) + HO2(9) + note: |- + Reaction index: Chemkin #46; RMG #42 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); OH(6), O2(2); + rate-constant: + A: 1000000000000.0 + Ea: 1.87 + b: 0.0 +- equation: O3(11) + HO2(9) <=> O2(2) + O2(2) + OH(6) + note: |- + Reaction index: Chemkin #47; RMG #43 + Library reaction: primaryH2O2 + Flux pairs: O3(11), O2(2); HO2(9), OH(6); HO2(9), O2(2); + rate-constant: + A: 0.000585 + Ea: -1.377 + b: 4.57 +- equation: O3(11) + H2(4) <=> OH(6) + HO2(9) + note: |- + Reaction index: Chemkin #48; RMG #44 + Library reaction: primaryH2O2 + Flux pairs: O3(11), HO2(9); H2(4), OH(6); + rate-constant: + A: 60000000000.0 + Ea: 20.0 + b: 0.0 +- equation: O2(2) + H2(4) <=> OH(6) + OH(6) + note: |- + Reaction index: Chemkin #49; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H2(4), OH(6); + rate-constant: + A: 2040000000000.0 + Ea: 69.155 + b: 0.44 +- equation: O2(2) + H2(4) <=> O(7) + H2O(8) + note: |- + Reaction index: Chemkin #50; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(2), H2O(8); H2(4), O(7); + rate-constant: + A: 30000000000000.0 + Ea: 69.545 + b: 0.0 +- equation: O2(2) + O2(2) + H2(4) <=> HO2(9) + HO2(9) + note: |- + Reaction index: Chemkin #51; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), HO2(9); O2(2), HO2(9); + rate-constant: + A: 2.0e+17 + Ea: 25.83 + b: 0.0 +- equation: O(7) + OH(6) + M <=> HO2(9) + M + note: |- + Reaction index: Chemkin #52; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: O(7), HO2(9); OH(6), HO2(9); + rate-constant: + A: 1000000000000000.0 + Ea: 0.0 + b: 0.0 + type: three-body +- equation: H(3) + HO2(9) + M <=> H2O2(10) + M + note: |- + Reaction index: Chemkin #53; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2O2(10); HO2(9), H2O2(10); + rate-constant: + A: 600000000000000.0 + Ea: -0.27 + b: 1.25 + type: three-body +- equation: O(7) + H2O2(10) <=> O2(2) + H2O(8) + note: |- + Reaction index: Chemkin #54; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), O2(2); O(7), H2O(8); + rate-constant: + A: 843000000000.0 + Ea: 3.97 + b: 0.0 +- equation: NC3H7(244) + PC4H9(328) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #55; RMG #4467 + Template reaction: R_Recombination + Flux pairs: PC4H9(328), n-heptane(1); NC3H7(244), n-heptane(1); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: C2H5(29) + C5H11-1(562) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #56; RMG #4468 + Template reaction: R_Recombination + Flux pairs: C5H11-1(562), n-heptane(1); C2H5(29), n-heptane(1); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: CH3(17) + CH3(17) <=> H(3) + C2H5(29) + note: |- + Reaction index: Chemkin #57; RMG #114 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H5(29); CH3(17), H(3); + rate-constant: + A: 54000000000000.0 + Ea: 16.055 + b: 0.0 +- equation: CH3(17) + [CH2]CCCCC(873) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #58; RMG #4471 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCC(873), n-heptane(1); CH3(17), n-heptane(1); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> C[CH]CCCC(904)' + note: |- + Reaction index: Chemkin #59; RMG #4721 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), C[CH]CCCC(904); + Matched reaction 112 CCCCC[CH2]-1 <=> C[CH]CCCC in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + family: intra_H_migration + rate-constant: + A: 262000.0 + Ea: 11.1 + b: 1.62 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> C[CH]CCCC(904)' + note: |- + Reaction index: Chemkin #60; RMG #4724 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), C[CH]CCCC(904); + Matched reaction 112 CCCCC[CH2]-1 <=> C[CH]CCCC in intra_H_migration/training + This reaction matched rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC] + family: intra_H_migration + rate-constant: + A: 262000.0 + Ea: 11.1 + b: 1.62 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> C[CH]CCCC(904)' + note: |- + Reaction index: Chemkin #61; RMG #4866 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), C[CH]CCCC(904); + Matched reaction 112 CCCCC[CH2]-1 <=> C[CH]CCCC in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H] + family: intra_H_migration + rate-constant: + A: 262000.0 + Ea: 11.1 + b: 1.62 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> C[CH]CCCC(904)' + note: |- + Reaction index: Chemkin #62; RMG #4868 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), C[CH]CCCC(904); + Matched reaction 112 CCCCC[CH2]-1 <=> C[CH]CCCC in intra_H_migration/training + This reaction matched rate rule [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out_2H] + family: intra_H_migration + rate-constant: + A: 262000.0 + Ea: 11.1 + b: 1.62 +- Troe: + A: -0.569 + T1: 9150.0 + T2: 152.0 + T3: 299.0 + efficiencies: + CO(12): 1.5 + CO2(13): 3.0 + H2(4): 2.0 + H2O(8): 10.0 + N2: 1.2 + equation: H(3) + C2H4(22) (+M) <=> C2H5(29) (+M) + high-P-rate-constant: + A: 1400000000.0 + Ea: 1.355 + b: 1.463 + low-P-rate-constant: + A: 2.0e+39 + Ea: 5.769 + b: -6.642 + note: |- + Reaction index: Chemkin #63; RMG #234 + Library reaction: NOx2018 + Flux pairs: H(3), C2H5(29); C2H4(22), C2H5(29); + Reaction library: 'NOx2018' + type: falloff +- equation: O(7) + C2H5(29) <=> OH(6) + C2H4(22) + note: |- + Reaction index: Chemkin #64; RMG #238 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H4(22); O(7), OH(6); + rate-constant: + A: 31000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C2H5(29) <=> H2O(8) + C2H4(22) + note: |- + Reaction index: Chemkin #65; RMG #239 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H4(22); OH(6), H2O(8); + rate-constants: + - A: 1.3e+19 + Ea: 0.273 + P: 0.001 atm + b: -1.96 + - A: 1.2e+19 + Ea: 0.239 + P: 0.01 atm + b: -1.953 + - A: 4.1e+19 + Ea: 0.625 + P: 0.1 atm + b: -2.101 + - A: 7.9e+22 + Ea: 3.863 + P: 1.0 atm + b: -2.989 + - A: 2.8e+24 + Ea: 7.749 + P: 10.0 atm + b: -3.329 + - A: 4.7e+18 + Ea: 7.999 + P: 100.0 atm + b: -1.581 + type: pressure-dependent-Arrhenius +- equation: O2(2) + C2H5(29) <=> HO2(9) + C2H4(22) + note: |- + Reaction index: Chemkin #66; RMG #243 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H4(22); O2(2), HO2(9); + rate-constants: + - A: 9.1 + Ea: -5.099 + P: 0.0001 atm + b: 2.87 + - A: 12.0 + Ea: -5.029 + P: 0.0003 atm + b: 2.84 + - A: 28.0 + Ea: -4.78 + P: 0.001 atm + b: 2.73 + - A: 110.0 + Ea: -4.38 + P: 0.003 atm + b: 2.56 + - A: 960.0 + Ea: -3.735 + P: 0.01 atm + b: 2.3 + - A: 13000.0 + Ea: -2.933 + P: 0.03 atm + b: 1.98 + - A: 490000.0 + Ea: -1.79 + P: 0.1 atm + b: 1.54 + - A: 24000000.0 + Ea: -0.498 + P: 0.3 atm + b: 1.07 + - A: 2500000000.0 + Ea: 1.157 + P: 1.0 atm + b: 0.51 + - A: 140000000000.0 + Ea: 2.789 + P: 3.0 atm + b: 0.04 + - A: 3100000000000.0 + Ea: 4.501 + P: 10.0 atm + b: -0.31 + - A: 5300000000000.0 + Ea: 5.728 + P: 30.0 atm + b: -0.33 + - A: 190000000000.0 + Ea: 6.373 + P: 100.0 atm + b: 0.14 + type: pressure-dependent-Arrhenius +- equation: H(3) + C2H5(29) <=> H2(4) + C2H4(22) + note: |- + Reaction index: Chemkin #67; RMG #1489 + Library reaction: CurranPentane + Flux pairs: C2H5(29), C2H4(22); H(3), H2(4); + rate-constant: + A: 2000000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: CH3(17) + C2H4(22) <=> NC3H7(244) + note: |- + Reaction index: Chemkin #68; RMG #1785 + Library reaction: CurranPentane + rate-constants: + - A: 8.67e+48 + Ea: 18.206 + P: 0.0013 atm + b: -12.54 + - A: 1.06e+49 + Ea: 20.001 + P: 0.04 atm + b: -12.04 + - A: 7.67e+47 + Ea: 22.366 + P: 1.0 atm + b: -11.17 + - A: 1.81e+45 + Ea: 23.769 + P: 10.0 atm + b: -10.03 + - A: 2.04e+40 + Ea: 24.214 + P: 100.0 atm + b: -8.25 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: CH3(17) + C2H4(22) <=> NC3H7(244) + note: |- + Reaction index: Chemkin #69; RMG #1785 + Library reaction: CurranPentane + rate-constants: + - A: 1.12e+43 + Ea: 13.08 + P: 0.0013 atm + b: -11.3 + - A: 7.28e+39 + Ea: 13.164 + P: 0.04 atm + b: -9.88 + - A: 2.6e+33 + Ea: 12.416 + P: 1.0 atm + b: -7.46 + - A: 3.85e+27 + Ea: 11.455 + P: 10.0 atm + b: -5.38 + - A: 1.66e+21 + Ea: 10.241 + P: 100.0 atm + b: -3.17 + type: pressure-dependent-Arrhenius +- equation: PC4H9(328) <=> C2H4(22) + C2H5(29) + note: |- + Reaction index: Chemkin #70; RMG #2132 + Library reaction: CurranPentane + Flux pairs: PC4H9(328), C2H4(22); PC4H9(328), C2H5(29); + rate-constants: + - A: 3.54e+41 + Ea: 34.528 + P: 0.1 atm + b: -9.46 + - A: 1.34e+43 + Ea: 37.667 + P: 1.0 atm + b: -9.52 + - A: 5.12e+39 + Ea: 38.474 + P: 10.0 atm + b: -8.15 + - A: 2.32e+30 + Ea: 35.92 + P: 100.0 atm + b: -5.12 + type: pressure-dependent-Arrhenius +- equation: C5H11-1(562) <=> C2H4(22) + NC3H7(244) + note: |- + Reaction index: Chemkin #71; RMG #3362 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), C2H4(22); C5H11-1(562), NC3H7(244); + rate-constants: + - A: 4410.0 + Ea: 18.827 + P: 0.1 atm + b: 2.192 + - A: 8.06e+20 + Ea: 29.232 + P: 1.0 atm + b: -2.628 + - A: 2.17e+28 + Ea: 34.864 + P: 10.0 atm + b: -4.578 + - A: 6.47e+24 + Ea: 34.388 + P: 100.0 atm + b: -3.383 + - A: 2.34e+17 + Ea: 31.176 + P: 1000.0 atm + b: -1.123 + type: pressure-dependent-Arrhenius +- equation: HO2(9) + C2H5(29) <=> H2O2(10) + C2H4(22) + note: |- + Reaction index: Chemkin #72; RMG #4674 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); HO2(9), H2O2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: C2H4(22) + PC4H9(328) <=> [CH2]CCCCC(873) + note: |- + Reaction index: Chemkin #73; RMG #4711 + Template reaction: R_Addition_MultipleBond + Flux pairs: C2H4(22), [CH2]CCCCC(873); PC4H9(328), [CH2]CCCCC(873); + Matched reaction 2905 C4H9-1 + C2H4 <=> C6H13-10 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] + family: R_Addition_MultipleBond + rate-constant: + A: 27.08 + Ea: 6.503 + b: 2.995 +- equation: O2(2) + NC3H7(244) <=> NC3H7O2(248) + note: |- + Reaction index: Chemkin #74; RMG #1719 + Library reaction: CurranPentane + Flux pairs: O2(2), NC3H7O2(248); NC3H7(244), NC3H7O2(248); + rate-constants: + - A: 920000000.0 + Ea: -4.399 + P: 0.01 atm + b: 0.405 + - A: 145000000000000.0 + Ea: -1.711 + P: 0.1 atm + b: -0.984 + - A: 20900000000000.0 + Ea: -0.938 + P: 1.0 atm + b: -0.499 + - A: 1.15e+20 + Ea: 2.451 + P: 10.0 atm + b: -2.42 + - A: 2.07e+16 + Ea: 0.803 + P: 100.0 atm + b: -1.3 + type: pressure-dependent-Arrhenius +- equation: O2(2) + PC4H9(328) <=> PC4H9O2(330) + note: |- + Reaction index: Chemkin #75; RMG #2362 + Library reaction: CurranPentane + Flux pairs: O2(2), PC4H9O2(330); PC4H9(328), PC4H9O2(330); + rate-constant: + A: 6.865e+16 + Ea: 0.199 + b: -1.627 +- equation: O2(2) + C5H11-1(562) <=> C5H11O2-1(577) + note: |- + Reaction index: Chemkin #76; RMG #3490 + Library reaction: CurranPentane + Flux pairs: O2(2), C5H11O2-1(577); C5H11-1(562), C5H11O2-1(577); + rate-constant: + A: 6.865e+16 + Ea: 0.199 + b: -1.627 +- equation: O2(2) + C2H5(29) <=> CH3CH2OO(41) + note: |- + Reaction index: Chemkin #77; RMG #242 + Library reaction: NOx2018 + Flux pairs: O2(2), CH3CH2OO(41); C2H5(29), CH3CH2OO(41); + Reaction library: 'NOx2018' + rate-constants: + - A: 1.3e+42 + Ea: 5.137 + P: 0.0001 atm + b: -11.12 + - A: 2.0e+43 + Ea: 5.485 + P: 0.0003 atm + b: -11.3 + - A: 1.2e+44 + Ea: 5.85 + P: 0.001 atm + b: -11.36 + - A: 3.2e+44 + Ea: 6.198 + P: 0.003 atm + b: -11.32 + - A: 1.3e+45 + Ea: 6.761 + P: 0.01 atm + b: -11.33 + - A: 1.2e+45 + Ea: 7.163 + P: 0.03 atm + b: -11.15 + - A: 4.3e+44 + Ea: 7.564 + P: 0.1 atm + b: -10.83 + - A: 4.9e+43 + Ea: 7.81 + P: 0.3 atm + b: -10.37 + - A: 4.0e+42 + Ea: 8.124 + P: 1.0 atm + b: -9.86 + - A: 1.2e+40 + Ea: 7.857 + P: 3.0 atm + b: -8.95 + - A: 2.2e+37 + Ea: 7.525 + P: 10.0 atm + b: -7.95 + - A: 1.6e+34 + Ea: 6.913 + P: 30.0 atm + b: -6.88 + - A: 1.6e+30 + Ea: 5.909 + P: 100.0 atm + b: -5.56 + type: pressure-dependent-Arrhenius +- equation: CH3CH2OO(41) <=> HO2(9) + C2H4(22) + note: |- + Reaction index: Chemkin #78; RMG #520 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), HO2(9); CH3CH2OO(41), C2H4(22); + rate-constants: + - A: 1.9e+46 + Ea: 36.44 + P: 0.0001 atm + b: -11.85 + - A: 4.2e+46 + Ea: 36.82 + P: 0.0003 atm + b: -11.88 + - A: 3.6e+46 + Ea: 37.1 + P: 0.001 atm + b: -11.77 + - A: 1.7e+46 + Ea: 37.33 + P: 0.003 atm + b: -11.58 + - A: 4.4e+45 + Ea: 37.57 + P: 0.01 atm + b: -11.28 + - A: 8.1e+44 + Ea: 37.78 + P: 0.03 atm + b: -10.94 + - A: 4.6e+43 + Ea: 37.91 + P: 0.1 atm + b: -10.43 + - A: 8.7e+41 + Ea: 37.86 + P: 0.3 atm + b: -9.77 + - A: 8.7e+39 + Ea: 37.78 + P: 1.0 atm + b: -9.01 + - A: 7.2e+36 + Ea: 37.24 + P: 3.0 atm + b: -7.95 + - A: 4.3e+33 + Ea: 36.66 + P: 10.0 atm + b: -6.84 + - A: 1.9e+30 + Ea: 35.91 + P: 30.0 atm + b: -5.71 + - A: 1.6e+26 + Ea: 34.84 + P: 100.0 atm + b: -4.37 + type: pressure-dependent-Arrhenius +- equation: C5H11-1(562) <=> C5H11-2(563) + note: |- + Reaction index: Chemkin #79; RMG #3364 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), C5H11-2(563); + rate-constants: + - A: 16100000000.0 + Ea: 16.305 + P: 0.1 atm + b: -0.128 + - A: 2.88e+17 + Ea: 21.414 + P: 1.0 atm + b: -2.073 + - A: 5.09e+18 + Ea: 23.337 + P: 10.0 atm + b: -2.284 + - A: 138000000000000.0 + Ea: 21.871 + P: 100.0 atm + b: -0.838 + - A: 160000000.0 + Ea: 19.221 + P: 1000.0 atm + b: 0.954 + type: pressure-dependent-Arrhenius +- equation: O2(2) + C[CH]CCCC(904) <=> C6H13O2(919) + note: |- + Reaction index: Chemkin #80; RMG #4912 + Template reaction: R_Recombination + Flux pairs: C[CH]CCCC(904), C6H13O2(919); O2(2), C6H13O2(919); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: PC4H9O2(330) <=> C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #81; RMG #2431 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), C4H8OOH1-3(363); + rate-constant: + A: 13600000.0 + Ea: 18.2 + b: 1.3 +- equation: O2(2) + NC3H7(244) <=> HO2(9) + C3H6(247) + note: |- + Reaction index: Chemkin #82; RMG #1684 + Library reaction: CurranPentane + Flux pairs: NC3H7(244), C3H6(247); O2(2), HO2(9); + rate-constant: + A: 3.0e-19 + Ea: 3.0 + b: 0.0 +- equation: NC3H7O2(248) <=> HO2(9) + C3H6(247) + note: |- + Reaction index: Chemkin #83; RMG #1763 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), HO2(9); NC3H7O2(248), C3H6(247); + rate-constant: + A: 624000000.0 + Ea: 29.6 + b: 1.25 +- duplicate: true + equation: H(3) + C3H6(247) <=> NC3H7(244) + note: |- + Reaction index: Chemkin #84; RMG #1782 + Library reaction: CurranPentane + rate-constants: + - A: 7.99e+81 + Ea: 22.239 + P: 0.0013 atm + b: -23.161 + - A: 4.24e+68 + Ea: 19.665 + P: 0.04 atm + b: -18.427 + - A: 1.04e+49 + Ea: 15.359 + P: 1.0 atm + b: -11.5 + - A: 6.2e+41 + Ea: 14.637 + P: 10.0 atm + b: -8.892 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + C3H6(247) <=> NC3H7(244) + note: |- + Reaction index: Chemkin #85; RMG #1782 + Library reaction: CurranPentane + rate-constants: + - A: 1.85e+26 + Ea: 3.866 + P: 0.0013 atm + b: -5.83 + - A: 2.82e+30 + Ea: 5.471 + P: 0.04 atm + b: -6.49 + - A: 3.78e+28 + Ea: 5.625 + P: 1.0 atm + b: -5.57 + - A: 1.46e+25 + Ea: 5.248 + P: 10.0 atm + b: -4.28 + - A: 7.24e+26 + Ea: 6.825 + P: 100.0 atm + b: -4.21 + - A: 4.22e+27 + Ea: 9.346 + P: 100.0 atm + b: -4.39 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + C3H6(247) <=> CH3(17) + C2H4(22) + note: |- + Reaction index: Chemkin #86; RMG #1783 + Library reaction: CurranPentane + rate-constants: + - A: 1540000000.0 + Ea: 2.542 + P: 0.0013 atm + b: 1.35 + - A: 78800000000.0 + Ea: 3.6 + P: 0.04 atm + b: 0.87 + - A: 2670000000000.0 + Ea: 5.431 + P: 1.0 atm + b: 0.47 + - A: 9.25e+22 + Ea: 12.898 + P: 10.0 atm + b: -2.6 + - A: 1.32e+23 + Ea: 16.5 + P: 100.0 atm + b: -2.42 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + C3H6(247) <=> CH3(17) + C2H4(22) + note: |- + Reaction index: Chemkin #87; RMG #1783 + Library reaction: CurranPentane + rate-constants: + - A: 124000.0 + Ea: 3.679 + P: 10.0 atm + b: 2.52 + - A: 2510.0 + Ea: 3.981 + P: 100.0 atm + b: 2.91 + type: pressure-dependent-Arrhenius +- equation: C5H11-2(563) <=> C2H5(29) + C3H6(247) + note: |- + Reaction index: Chemkin #88; RMG #3367 + Library reaction: CurranPentane + Flux pairs: C5H11-2(563), C2H5(29); C5H11-2(563), C3H6(247); + rate-constants: + - A: 8.54e+25 + Ea: 31.303 + P: 0.1 atm + b: -4.241 + - A: 2.34e+31 + Ea: 35.992 + P: 1.0 atm + b: -5.581 + - A: 4.63e+28 + Ea: 36.186 + P: 10.0 atm + b: -4.592 + - A: 3.77e+20 + Ea: 32.927 + P: 100.0 atm + b: -2.108 + - A: 356000000000000.0 + Ea: 30.124 + P: 1000.0 atm + b: -0.301 + type: pressure-dependent-Arrhenius +- equation: H(3) + NC3H7(244) <=> H2(4) + C3H6(247) + note: |- + Reaction index: Chemkin #89; RMG #4553 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); H(3), H2(4); + Matched reaction 18 H + C3H7-2 <=> H2 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C] + family: Disproportionation + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + NC3H7(244) <=> H2O(8) + C3H6(247) + note: |- + Reaction index: Chemkin #90; RMG #4556 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); OH(6), H2O(8); + Matched reaction 33 HO + C3H7-2 <=> H2O + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H] + family: Disproportionation + rate-constant: + A: 48200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + NC3H7(244) <=> OH(6) + C3H6(247) + note: |- + Reaction index: Chemkin #91; RMG #4561 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.622 + b: -3.93 +- equation: HO2(9) + NC3H7(244) <=> H2O2(10) + C3H6(247) + note: |- + Reaction index: Chemkin #92; RMG #4564 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C[CH]CCCC(904) <=> C3H6(247) + NC3H7(244) + note: |- + Reaction index: Chemkin #93; RMG #4856 + Template reaction: R_Addition_MultipleBond + Flux pairs: C[CH]CCCC(904), C3H6(247); C[CH]CCCC(904), NC3H7(244); + Matched reaction 2925 C6H13-13 <=> propene_1 + C3H7-5 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] + family: R_Addition_MultipleBond + rate-constant: + A: 1.77e+29 + Ea: 38.21 + b: -4.6 +- equation: C5H11O2-1(577) <=> C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #94; RMG #3494 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), C5H10OOH1-3(584); + rate-constant: + A: 13600000.0 + Ea: 18.2 + b: 1.3 +- equation: O2(2) + [CH2]CCCCC(873) <=> CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #95; RMG #4768 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCC(873), CCCCCCO[O](909); O2(2), CCCCCCO[O](909); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2962760000000.0 + Ea: 0.0 + b: -0.119 +- duplicate: true + equation: PC4H9(328) <=> SC4H9(329) + note: |- + Reaction index: Chemkin #96; RMG #2131 + Library reaction: CurranPentane + rate-constant: + A: 35600000000.0 + Ea: 37.3 + b: 0.88 +- duplicate: true + equation: PC4H9(328) <=> SC4H9(329) + note: |- + Reaction index: Chemkin #97; RMG #2131 + Library reaction: CurranPentane + rate-constant: + A: 38000000000.0 + Ea: 36.6 + b: 0.67 +- equation: SC4H9(329) <=> CH3(17) + C3H6(247) + note: |- + Reaction index: Chemkin #98; RMG #2133 + Library reaction: CurranPentane + Flux pairs: SC4H9(329), CH3(17); SC4H9(329), C3H6(247); + rate-constants: + - A: 2.34e+45 + Ea: 38.967 + P: 0.1 atm + b: -10.48 + - A: 5.89e+45 + Ea: 41.656 + P: 1.0 atm + b: -10.2 + - A: 4.5e+40 + Ea: 41.617 + P: 10.0 atm + b: -8.34 + - A: 9.44e+29 + Ea: 38.33 + P: 100.0 atm + b: -4.93 + type: pressure-dependent-Arrhenius +- equation: H(3) + C4H8-1(334) <=> PC4H9(328) + note: |- + Reaction index: Chemkin #99; RMG #2134 + Library reaction: CurranPentane + Flux pairs: H(3), PC4H9(328); C4H8-1(334), PC4H9(328); + rate-constant: + A: 250000000000.0 + Ea: 2.62 + b: 0.51 +- equation: H(3) + C4H8-1(334) <=> SC4H9(329) + note: |- + Reaction index: Chemkin #100; RMG #2136 + Library reaction: CurranPentane + Flux pairs: H(3), SC4H9(329); C4H8-1(334), SC4H9(329); + rate-constant: + A: 424000000000.0 + Ea: 1.23 + b: 0.51 +- equation: O2(2) + PC4H9(328) <=> HO2(9) + C4H8-1(334) + note: |- + Reaction index: Chemkin #101; RMG #2137 + Library reaction: CurranPentane + Flux pairs: PC4H9(328), C4H8-1(334); O2(2), HO2(9); + rate-constant: + A: 0.837 + Ea: 11.96 + b: 3.59 +- equation: O2(2) + SC4H9(329) <=> HO2(9) + C4H8-1(334) + note: |- + Reaction index: Chemkin #102; RMG #2138 + Library reaction: CurranPentane + Flux pairs: SC4H9(329), C4H8-1(334); O2(2), HO2(9); + rate-constant: + A: 0.535 + Ea: 9.322 + b: 3.71 +- equation: PC4H9O2(330) <=> HO2(9) + C4H8-1(334) + note: |- + Reaction index: Chemkin #103; RMG #2436 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), HO2(9); PC4H9O2(330), C4H8-1(334); + rate-constant: + A: 125800000.0 + Ea: 28.9 + b: 1.38 +- equation: H(3) + PC4H9(328) <=> H2(4) + C4H8-1(334) + note: |- + Reaction index: Chemkin #104; RMG #4507 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + PC4H9(328) <=> H2O(8) + C4H8-1(334) + note: |- + Reaction index: Chemkin #105; RMG #4511 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + PC4H9(328) <=> OH(6) + C4H8-1(334) + note: |- + Reaction index: Chemkin #106; RMG #4516 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.644 + b: -3.93 +- equation: HO2(9) + PC4H9(328) <=> H2O2(10) + C4H8-1(334) + note: |- + Reaction index: Chemkin #107; RMG #4521 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + SC4H9(329) <=> H2(4) + C4H8-1(334) + note: |- + Reaction index: Chemkin #108; RMG #6769 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); H(3), H2(4); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.604 + b: 0.0 +- equation: OH(6) + SC4H9(329) <=> H2O(8) + C4H8-1(334) + note: |- + Reaction index: Chemkin #109; RMG #6773 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); OH(6), H2O(8); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 1.072 + b: 0.0 +- equation: O(7) + SC4H9(329) <=> OH(6) + C4H8-1(334) + note: |- + Reaction index: Chemkin #110; RMG #6779 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.8 + b: 0.0 +- equation: HO2(9) + SC4H9(329) <=> H2O2(10) + C4H8-1(334) + note: |- + Reaction index: Chemkin #111; RMG #6783 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.414 + b: 0.0 +- equation: NC3H7O2(248) <=> C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #112; RMG #1722 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), C3H6OOH1-3(260); + rate-constant: + A: 3566000.0 + Ea: 21.0 + b: 1.6 +- equation: H(3) + IC3H7(245) <=> CH3(17) + C2H5(29) + note: |- + Reaction index: Chemkin #113; RMG #1680 + Library reaction: CurranPentane + Flux pairs: IC3H7(245), C2H5(29); H(3), CH3(17); + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + IC3H7(245) <=> H2O(8) + C3H6(247) + note: |- + Reaction index: Chemkin #114; RMG #1681 + Library reaction: CurranPentane + Flux pairs: IC3H7(245), C3H6(247); OH(6), H2O(8); + rate-constant: + A: 24100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C3H6(247) <=> O2(2) + IC3H7(245) + note: |- + Reaction index: Chemkin #115; RMG #1779 + Library reaction: CurranPentane + Flux pairs: C3H6(247), IC3H7(245); HO2(9), O2(2); + rate-constants: + - A: 10200000.0 + Ea: 10.273 + P: 0.013 atm + b: 1.16 + - A: 1.31e+20 + Ea: 19.078 + P: 0.9869 atm + b: -2.58 + - A: 4.14e+28 + Ea: 26.212 + P: 9.87 atm + b: -4.92 + - A: 8.87e+22 + Ea: 26.586 + P: 98.69 atm + b: -3.09 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + C3H6(247) <=> IC3H7(245) + note: |- + Reaction index: Chemkin #116; RMG #1784 + Library reaction: CurranPentane + rate-constants: + - A: 1.35e+44 + Ea: 8.196 + P: 0.0013 atm + b: -10.68 + - A: 2.11e+57 + Ea: 15.147 + P: 0.04 atm + b: -14.23 + - A: 3.26e+61 + Ea: 20.161 + P: 1.0 atm + b: -14.94 + - A: 5.3e+56 + Ea: 20.667 + P: 10.0 atm + b: -13.12 + - A: 1.11e+50 + Ea: 20.202 + P: 100.0 atm + b: -10.8 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + C3H6(247) <=> IC3H7(245) + note: |- + Reaction index: Chemkin #117; RMG #1784 + Library reaction: CurranPentane + rate-constants: + - A: 2.17e+130 + Ea: 136.14 + P: 0.0013 atm + b: -32.58 + - A: 2.25e+29 + Ea: 4.242 + P: 0.04 atm + b: -5.84 + - A: 1.06e+30 + Ea: 5.613 + P: 1.0 atm + b: -5.63 + - A: 6.11e+26 + Ea: 5.182 + P: 10.0 atm + b: -4.44 + - A: 2.73e+23 + Ea: 4.597 + P: 100.0 atm + b: -3.26 + type: pressure-dependent-Arrhenius +- data: + - - 2.774 + - 0.3398 + - -0.05386 + - 0.001545 + - - 5.857 + - 0.4961 + - -0.05508 + - -0.005533 + - - -0.2544 + - 0.2048 + - 0.003006 + - -0.006844 + - - -0.0885 + - 0.03547 + - 0.01428 + - -0.0009554 + - - -0.0133 + - -0.01082 + - 0.004911 + - 0.00166 + - - 0.004641 + - -0.008327 + - -0.001004 + - 0.0007712 + equation: NC3H7(244) <=> IC3H7(245) + note: |- + Reaction index: Chemkin #118; RMG #4591 + PDep reaction: PDepNetwork #40 + Flux pairs: NC3H7(244), IC3H7(245); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + IC3H7(245) <=> H2(4) + C3H6(247) + note: |- + Reaction index: Chemkin #119; RMG #6069 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); H(3), H2(4); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 2.483 + b: 0.0 +- equation: O(7) + IC3H7(245) <=> OH(6) + C3H6(247) + note: |- + Reaction index: Chemkin #120; RMG #6070 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 2.674 + b: 0.0 +- equation: HO2(9) + IC3H7(245) <=> H2O2(10) + C3H6(247) + note: |- + Reaction index: Chemkin #121; RMG #6075 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.225 + b: 0.0 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> CC[CH]CCC(905)' + note: |- + Reaction index: Chemkin #122; RMG #4722 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), CC[CH]CCC(905); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> CC[CH]CCC(905)' + note: |- + Reaction index: Chemkin #123; RMG #4723 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), CC[CH]CCC(905); + From training reaction 110 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 754000.0 + Ea: 17.9 + b: 1.63 +- duplicate: true + equation: CC[CH]CCC(905) <=> C[CH]CCCC(904) + note: |- + Reaction index: Chemkin #124; RMG #4865 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCC(905), C[CH]CCCC(904); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- duplicate: true + equation: CC[CH]CCC(905) <=> C[CH]CCCC(904) + note: |- + Reaction index: Chemkin #125; RMG #4867 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCC(905), C[CH]CCCC(904); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: C2H5(29) + C4H8-1(334) <=> CC[CH]CCC(905) + note: |- + Reaction index: Chemkin #126; RMG #7048 + Template reaction: R_Addition_MultipleBond + Flux pairs: C2H5(29), CC[CH]CCC(905); C4H8-1(334), CC[CH]CCC(905); + From training reaction 2913 used for Cds-HH_Cds-CsH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 7.15 + Ea: 6.26 + b: 2.992 +- duplicate: true + equation: CC[CH]CCC(905) <=> C[CH]CCCC(904) + note: |- + Reaction index: Chemkin #127; RMG #7706 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCC(905), C[CH]CCCC(904); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- duplicate: true + equation: CC[CH]CCC(905) <=> C[CH]CCCC(904) + note: |- + Reaction index: Chemkin #128; RMG #7707 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCC(905), C[CH]CCCC(904); + From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1100000000.0 + Ea: 36.4 + b: 1.01 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> CC[CH]CCC(905)' + note: |- + Reaction index: Chemkin #129; RMG #7708 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), CC[CH]CCC(905); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- duplicate: true + equation: '[CH2]CCCCC(873) <=> CC[CH]CCC(905)' + note: |- + Reaction index: Chemkin #130; RMG #7709 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCC(873), CC[CH]CCC(905); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- equation: C5H11-1(562) <=> H(3) + C5H10-1(565) + note: |- + Reaction index: Chemkin #131; RMG #3363 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), H(3); C5H11-1(562), C5H10-1(565); + rate-constants: + - A: 3.24e-14 + Ea: 15.354 + P: 0.1 atm + b: 7.022 + - A: 5100000000000.0 + Ea: 29.991 + P: 1.0 atm + b: -0.402 + - A: 4.07e+27 + Ea: 39.814 + P: 10.0 atm + b: -4.483 + - A: 1.02e+26 + Ea: 40.806 + P: 100.0 atm + b: -3.794 + - A: 6.52e+16 + Ea: 36.957 + P: 1000.0 atm + b: -0.987 + type: pressure-dependent-Arrhenius +- equation: C5H11-2(563) <=> H(3) + C5H10-1(565) + note: |- + Reaction index: Chemkin #132; RMG #3368 + Library reaction: CurranPentane + Flux pairs: C5H11-2(563), H(3); C5H11-2(563), C5H10-1(565); + rate-constants: + - A: 82600000000.0 + Ea: 29.715 + P: 0.1 atm + b: -0.118 + - A: 6.92e+26 + Ea: 39.997 + P: 1.0 atm + b: -4.456 + - A: 3.81e+29 + Ea: 43.662 + P: 10.0 atm + b: -4.969 + - A: 4.22e+20 + Ea: 40.523 + P: 100.0 atm + b: -2.16 + - A: 505000000000.0 + Ea: 36.461 + P: 1000.0 atm + b: 0.526 + type: pressure-dependent-Arrhenius +- equation: O2(2) + C5H11-1(562) <=> HO2(9) + C5H10-1(565) + note: |- + Reaction index: Chemkin #133; RMG #3441 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), C5H10-1(565); O2(2), HO2(9); + rate-constant: + A: 0.837 + Ea: 11.96 + b: 3.59 +- equation: O2(2) + C5H11-2(563) <=> HO2(9) + C5H10-1(565) + note: |- + Reaction index: Chemkin #134; RMG #3442 + Library reaction: CurranPentane + Flux pairs: C5H11-2(563), C5H10-1(565); O2(2), HO2(9); + rate-constant: + A: 0.535 + Ea: 9.322 + b: 3.71 +- equation: C5H11O2-1(577) <=> HO2(9) + C5H10-1(565) + note: |- + Reaction index: Chemkin #135; RMG #3503 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), HO2(9); C5H11O2-1(577), C5H10-1(565); + rate-constant: + A: 25800000.0 + Ea: 28.5 + b: 1.58 +- equation: H(3) + C5H11-1(562) <=> H2(4) + C5H10-1(565) + note: |- + Reaction index: Chemkin #136; RMG #4603 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C5H11-1(562) <=> H2O(8) + C5H10-1(565) + note: |- + Reaction index: Chemkin #137; RMG #4608 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C5H11-1(562) <=> OH(6) + C5H10-1(565) + note: |- + Reaction index: Chemkin #138; RMG #4615 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.646 + b: -3.93 +- equation: HO2(9) + C5H11-1(562) <=> H2O2(10) + C5H10-1(565) + note: |- + Reaction index: Chemkin #139; RMG #4620 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C5H11-2(563) <=> H2(4) + C5H10-1(565) + note: |- + Reaction index: Chemkin #140; RMG #5514 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); H(3), H2(4); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.585 + b: 0.0 +- equation: OH(6) + C5H11-2(563) <=> H2O(8) + C5H10-1(565) + note: |- + Reaction index: Chemkin #141; RMG #5519 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); OH(6), H2O(8); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 1.06 + b: 0.0 +- equation: O(7) + C5H11-2(563) <=> OH(6) + C5H10-1(565) + note: |- + Reaction index: Chemkin #142; RMG #5525 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.78 + b: 0.0 +- equation: HO2(9) + C5H11-2(563) <=> H2O2(10) + C5H10-1(565) + note: |- + Reaction index: Chemkin #143; RMG #5531 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.384 + b: 0.0 +- equation: CH3(17) + C5H10-1(565) <=> CC[CH]CCC(905) + note: |- + Reaction index: Chemkin #144; RMG #7692 + Template reaction: R_Addition_MultipleBond + Flux pairs: C5H10-1(565), CC[CH]CCC(905); CH3(17), CC[CH]CCC(905); + From training reaction 2912 used for Cds-HH_Cds-CsH;CsJ-HHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 607.5 + Ea: 6.95 + b: 2.969 +- data: + - - 0.5488 + - 0.02178 + - -0.0108 + - 0.0007865 + - - 5.917 + - 0.04111 + - -0.02004 + - 0.001351 + - - 0.1065 + - 0.0345 + - -0.01594 + - 0.0007965 + - - 0.03068 + - 0.02565 + - -0.0107 + - 0.0001708 + - - 0.01013 + - 0.01676 + - -0.005823 + - -0.0002843 + - - 0.003838 + - 0.009489 + - -0.002312 + - -0.0004661 + equation: C2H4(22) + C3H6(247) <=> C5H10-1(565) + note: |- + Reaction index: Chemkin #145; RMG #8007 + PDep reaction: PDepNetwork #93 + Flux pairs: C2H4(22), C5H10-1(565); C3H6(247), C5H10-1(565); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -4.714 + - -0.1533 + - -0.1668 + - -0.02842 + - - 10.76 + - 0.3917 + - 0.009869 + - 0.0158 + - - -0.01095 + - 0.1765 + - -0.01568 + - 0.008028 + - - -0.08328 + - 0.07549 + - -0.007989 + - -0.0005086 + - - -0.04072 + - 0.02326 + - 0.0009392 + - -0.002614 + - - -0.01277 + - 0.001257 + - 0.003805 + - -0.001525 + equation: C2H4(22) + C2H4(22) <=> C4H8-1(334) + note: |- + Reaction index: Chemkin #146; RMG #8418 + PDep reaction: PDepNetwork #62 + Flux pairs: C2H4(22), C4H8-1(334); C2H4(22), C4H8-1(334); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + C4H8-2(335) <=> SC4H9(329) + note: |- + Reaction index: Chemkin #147; RMG #2135 + Library reaction: CurranPentane + Flux pairs: H(3), SC4H9(329); C4H8-2(335), SC4H9(329); + rate-constant: + A: 250000000000.0 + Ea: 2.62 + b: 0.51 +- equation: O2(2) + SC4H9(329) <=> HO2(9) + C4H8-2(335) + note: |- + Reaction index: Chemkin #148; RMG #2139 + Library reaction: CurranPentane + Flux pairs: SC4H9(329), C4H8-2(335); O2(2), HO2(9); + rate-constant: + A: 1.07 + Ea: 9.322 + b: 3.71 +- equation: H(3) + SC4H9(329) <=> H2(4) + C4H8-2(335) + note: |- + Reaction index: Chemkin #149; RMG #6768 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + SC4H9(329) <=> H2O(8) + C4H8-2(335) + note: |- + Reaction index: Chemkin #150; RMG #6772 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + SC4H9(329) <=> OH(6) + C4H8-2(335) + note: |- + Reaction index: Chemkin #151; RMG #6778 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.686 + b: -3.93 +- equation: HO2(9) + SC4H9(329) <=> H2O2(10) + C4H8-2(335) + note: |- + Reaction index: Chemkin #152; RMG #6782 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: O2(2) + C5H11-2(563) <=> C5H11O2-2(579) + note: |- + Reaction index: Chemkin #153; RMG #3491 + Library reaction: CurranPentane + Flux pairs: O2(2), C5H11O2-2(579); C5H11-2(563), C5H11O2-2(579); + Ea raised from -2.2 to 0 kJ/mol. + rate-constant: + A: 348700000000000.0 + Ea: 0.0 + b: -0.816 +- equation: C5H11O2-2(579) <=> HO2(9) + C5H10-1(565) + note: |- + Reaction index: Chemkin #154; RMG #3504 + Library reaction: CurranPentane + Flux pairs: C5H11O2-2(579), HO2(9); C5H11O2-2(579), C5H10-1(565); + rate-constant: + A: 2403000000.0 + Ea: 30.1 + b: 1.13 +- equation: '[CH2]CCCCC(873) <=> H(3) + C6H12(898)' + note: |- + Reaction index: Chemkin #155; RMG #4710 + Template reaction: R_Addition_MultipleBond + Flux pairs: [CH2]CCCCC(873), C6H12(898); [CH2]CCCCC(873), H(3); + Matched reaction 2924 C6H13-12 <=> C6H12-3 + H in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-CsH_Cds-HH;HJ] + family: R_Addition_MultipleBond + rate-constant: + A: 8.85e+29 + Ea: 43.29 + b: -5.03 +- equation: H(3) + [CH2]CCCCC(873) <=> H2(4) + C6H12(898) + note: |- + Reaction index: Chemkin #156; RMG #4725 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + [CH2]CCCCC(873) <=> H2O(8) + C6H12(898) + note: |- + Reaction index: Chemkin #157; RMG #4733 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + [CH2]CCCCC(873) <=> OH(6) + C6H12(898) + note: |- + Reaction index: Chemkin #158; RMG #4742 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.663 + b: -3.93 +- equation: HO2(9) + [CH2]CCCCC(873) <=> H2O2(10) + C6H12(898) + note: |- + Reaction index: Chemkin #159; RMG #4749 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + [CH2]CCCCC(873) <=> HO2(9) + C6H12(898) + note: |- + Reaction index: Chemkin #160; RMG #4762 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.156 + b: 0.0 +- equation: H(3) + C6H12(898) <=> C[CH]CCCC(904) + note: |- + Reaction index: Chemkin #161; RMG #4855 + Template reaction: R_Addition_MultipleBond + Flux pairs: C6H12(898), C[CH]CCCC(904); H(3), C[CH]CCCC(904); + From training reaction 9 used for Cds-HH_Cds-CsH;HJ + Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 336000000.0 + Ea: 0.6 + b: 1.56 +- equation: H(3) + C[CH]CCCC(904) <=> H2(4) + C6H12(898) + note: |- + Reaction index: Chemkin #162; RMG #4870 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); H(3), H2(4); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.559 + b: 0.0 +- equation: OH(6) + C[CH]CCCC(904) <=> H2O(8) + C6H12(898) + note: |- + Reaction index: Chemkin #163; RMG #4878 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); OH(6), H2O(8); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 1.045 + b: 0.0 +- equation: O(7) + C[CH]CCCC(904) <=> OH(6) + C6H12(898) + note: |- + Reaction index: Chemkin #164; RMG #4887 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.753 + b: 0.0 +- equation: HO2(9) + C[CH]CCCC(904) <=> H2O2(10) + C6H12(898) + note: |- + Reaction index: Chemkin #165; RMG #4894 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.344 + b: 0.0 +- equation: O2(2) + C[CH]CCCC(904) <=> HO2(9) + C6H12(898) + note: |- + Reaction index: Chemkin #166; RMG #4907 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); O2(2), HO2(9); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 17.27 + b: 0.0 +- equation: C6H13O2(919) <=> HO2(9) + C6H12(898) + note: |- + Reaction index: Chemkin #167; RMG #5682 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C6H13O2(919), C6H12(898); C6H13O2(919), HO2(9); + From training reaction 5 used for R2OO_2H_HNd + Exact match found for rate rule [R2OO_2H_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 2937000000.0 + Ea: 30.1 + b: 1.17 +- equation: C6H12(898) <=> C3H6(247) + C3H6(247) + note: |- + Reaction index: Chemkin #168; RMG #6269 + Template reaction: Retroene + Flux pairs: C6H12(898), C3H6(247); C6H12(898), C3H6(247); + Matched reaction 6 C6H12 <=> C3H6 + C3H6 in Retroene/training + This reaction matched rate rule [Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R] + family: Retroene + rate-constant: + A: 710000000000.0 + Ea: 54.015 + b: 0.0 +- equation: CCCCCCO[O](909) <=> HO2(9) + C6H12(898) + note: |- + Reaction index: Chemkin #169; RMG #6515 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: CCCCCCO[O](909), C6H12(898); CCCCCCO[O](909), HO2(9); + From training reaction 3 used for R2OO_HNd_2H + Exact match found for rate rule [R2OO_HNd_2H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 95800000.0 + Ea: 29.4 + b: 1.46 +- equation: H(3) + C[CH]CCCCC(874) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #170; RMG #4472 + Template reaction: R_Recombination + Flux pairs: C[CH]CCCCC(874), n-heptane(1); H(3), n-heptane(1); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + n-heptane(1) <=> H2(4) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #171; RMG #4476 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 127.65 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + n-heptane(1) <=> H2O(8) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #172; RMG #4481 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); n-heptane(1), C[CH]CCCCC(874); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 28002300.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + n-heptane(1) <=> OH(6) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #173; RMG #4487 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2218.692 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C[CH]CCCCC(874) <=> HO2(9) + n-heptane(1) + note: |- + Reaction index: Chemkin #174; RMG #4492 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C[CH]CCCCC(874) <=> O2(2) + n-heptane(1) + note: |- + Reaction index: Chemkin #175; RMG #4496 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C[CH]CCCCC(874), n-heptane(1); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: C2H5(29) + C[CH]CCCCC(874) <=> C2H4(22) + n-heptane(1) + note: |- + Reaction index: Chemkin #176; RMG #4982 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7(244) + C[CH]CCCCC(874) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #177; RMG #6082 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C[CH]CCCCC(874) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #178; RMG #6083 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + PC4H9(328) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #179; RMG #6099 + Template reaction: R_Addition_MultipleBond + Flux pairs: PC4H9(328), C[CH]CCCCC(874); C3H6(247), C[CH]CCCCC(874); + From training reaction 2911 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 5.808 + Ea: 6.156 + b: 2.985 +- equation: PC4H9(328) + C[CH]CCCCC(874) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #180; RMG #6990 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C[CH]CCCCC(874) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #181; RMG #6991 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-1(562) + C[CH]CCCCC(874) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #182; RMG #8043 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C[CH]CCCCC(874) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #183; RMG #8044 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C[CH]CCCCC(874) <=> C4H8-2(335) + n-heptane(1) + note: |- + Reaction index: Chemkin #184; RMG #8442 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C[CH]CCCCC(874) <=> C6H12(898) + n-heptane(1)' + note: |- + Reaction index: Chemkin #185; RMG #8982 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C[CH]CCCCC(874) <=> C6H12(898) + n-heptane(1) + note: |- + Reaction index: Chemkin #186; RMG #8983 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + CC[CH]CCCC(871) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #187; RMG #4469 + Template reaction: R_Recombination + Flux pairs: CC[CH]CCCC(871), n-heptane(1); H(3), n-heptane(1); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + n-heptane(1) <=> H2(4) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #188; RMG #4474 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 127.65 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + n-heptane(1) <=> H2O(8) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #189; RMG #4479 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); n-heptane(1), CC[CH]CCCC(871); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 28002300.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + n-heptane(1) <=> OH(6) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #190; RMG #4485 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2218.692 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + CC[CH]CCCC(871) <=> HO2(9) + n-heptane(1) + note: |- + Reaction index: Chemkin #191; RMG #4490 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + CC[CH]CCCC(871) <=> O2(2) + n-heptane(1) + note: |- + Reaction index: Chemkin #192; RMG #4494 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); CC[CH]CCCC(871), n-heptane(1); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: C2H5(29) + CC[CH]CCCC(871) <=> C2H4(22) + n-heptane(1) + note: |- + Reaction index: Chemkin #193; RMG #4980 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7(244) + CC[CH]CCCC(871) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #194; RMG #6078 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + CC[CH]CCCC(871) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #195; RMG #6079 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + CC[CH]CCCC(871) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #196; RMG #6986 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + CC[CH]CCCC(871) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #197; RMG #6987 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C4H8-1(334) <=> CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #198; RMG #7024 + Template reaction: R_Addition_MultipleBond + Flux pairs: NC3H7(244), CC[CH]CCCC(871); C4H8-1(334), CC[CH]CCCC(871); + From training reaction 2913 used for Cds-HH_Cds-CsH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 7.15 + Ea: 6.26 + b: 2.992 +- equation: C5H11-1(562) + CC[CH]CCCC(871) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #199; RMG #8039 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + CC[CH]CCCC(871) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #200; RMG #8040 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + CC[CH]CCCC(871) <=> C4H8-2(335) + n-heptane(1) + note: |- + Reaction index: Chemkin #201; RMG #8440 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + CC[CH]CCCC(871) <=> C6H12(898) + n-heptane(1)' + note: |- + Reaction index: Chemkin #202; RMG #8978 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + CC[CH]CCCC(871) <=> C6H12(898) + n-heptane(1) + note: |- + Reaction index: Chemkin #203; RMG #8979 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C6H12(898) <=> CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #204; RMG #9075 + Template reaction: R_Addition_MultipleBond + Flux pairs: CH3(17), CC[CH]CCCC(871); C6H12(898), CC[CH]CCCC(871); + From training reaction 2912 used for Cds-HH_Cds-CsH;CsJ-HHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-HHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 607.5 + Ea: 6.95 + b: 2.969 +- duplicate: true + equation: CC[CH]CCCC(871) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #205; RMG #9489 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCCC(871), C[CH]CCCCC(874); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- duplicate: true + equation: CC[CH]CCCC(871) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #206; RMG #9492 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCCC(871), C[CH]CCCCC(874); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: CC[CH]CCCC(871) + n-heptane(1) <=> C[CH]CCCCC(874) + n-heptane(1) + note: |- + Reaction index: Chemkin #207; RMG #9525 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- duplicate: true + equation: CC[CH]CCCC(871) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #208; RMG #9883 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCCC(871), C[CH]CCCCC(874); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- duplicate: true + equation: CC[CH]CCCC(871) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #209; RMG #9885 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCCC(871), C[CH]CCCCC(874); + Estimated using an average for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 0.00228 + Ea: 11.17 + b: 3.95 +- equation: C5H11O2-1(577) <=> C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #210; RMG #3495 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), C5H10OOH1-4(585); + rate-constant: + A: 3718000.0 + Ea: 16.6 + b: 1.2 +- equation: C5H10OOH1-3(584) <=> C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #211; RMG #6291 + Template reaction: intra_H_migration + Flux pairs: C5H10OOH1-3(584), C5H10OOH1-4(585); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: C7H14(1099) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #212; RMG #7205 + Template reaction: Retroene + Flux pairs: C7H14(1099), C4H8-1(334); C7H14(1099), C3H6(247); + Estimated from node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2.95836e+17 + Ea: 48.082 + b: -2.028 +- equation: H(3) + C7H14(1099) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #213; RMG #9474 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14(1099), C[CH]CCCCC(874); H(3), C[CH]CCCCC(874); + From training reaction 9 used for Cds-HH_Cds-CsH;HJ + Exact match found for rate rule [Cds-HH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 336000000.0 + Ea: 0.6 + b: 1.56 +- equation: H(3) + C[CH]CCCCC(874) <=> H2(4) + C7H14(1099) + note: |- + Reaction index: Chemkin #214; RMG #9495 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); H(3), H2(4); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.559 + b: 0.0 +- equation: OH(6) + C[CH]CCCCC(874) <=> H2O(8) + C7H14(1099) + note: |- + Reaction index: Chemkin #215; RMG #9502 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); OH(6), H2O(8); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 1.045 + b: 0.0 +- equation: O(7) + C[CH]CCCCC(874) <=> OH(6) + C7H14(1099) + note: |- + Reaction index: Chemkin #216; RMG #9510 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.753 + b: 0.0 +- equation: HO2(9) + C[CH]CCCCC(874) <=> H2O2(10) + C7H14(1099) + note: |- + Reaction index: Chemkin #217; RMG #9518 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.344 + b: 0.0 +- equation: O2(2) + C[CH]CCCCC(874) <=> HO2(9) + C7H14(1099) + note: |- + Reaction index: Chemkin #218; RMG #9529 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); O2(2), HO2(9); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 17.27 + b: 0.0 +- equation: C[CH]CCCCC(874) + C[CH]CCCCC(874) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #219; RMG #9856 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C[CH]CCCCC(874) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #220; RMG #10249 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + CCC[CH]CCC(872) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #221; RMG #4470 + Template reaction: R_Recombination + Flux pairs: CCC[CH]CCC(872), n-heptane(1); H(3), n-heptane(1); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + n-heptane(1) <=> H2(4) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #222; RMG #4475 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + n-heptane(1) <=> H2O(8) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #223; RMG #4480 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); n-heptane(1), CCC[CH]CCC(872); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + n-heptane(1) <=> OH(6) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #224; RMG #4486 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + CCC[CH]CCC(872) <=> HO2(9) + n-heptane(1) + note: |- + Reaction index: Chemkin #225; RMG #4491 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + CCC[CH]CCC(872) <=> O2(2) + n-heptane(1) + note: |- + Reaction index: Chemkin #226; RMG #4495 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); CCC[CH]CCC(872), n-heptane(1); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: C2H5(29) + CCC[CH]CCC(872) <=> C2H4(22) + n-heptane(1) + note: |- + Reaction index: Chemkin #227; RMG #4981 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7(244) + CCC[CH]CCC(872) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #228; RMG #6080 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + CCC[CH]CCC(872) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #229; RMG #6081 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + CCC[CH]CCC(872) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #230; RMG #6988 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + CCC[CH]CCC(872) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #231; RMG #6989 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-1(562) + CCC[CH]CCC(872) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #232; RMG #8041 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + CCC[CH]CCC(872) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #233; RMG #8042 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C5H10-1(565) <=> CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #234; RMG #8102 + Template reaction: R_Addition_MultipleBond + Flux pairs: C2H5(29), CCC[CH]CCC(872); C5H10-1(565), CCC[CH]CCC(872); + From training reaction 2913 used for Cds-HH_Cds-CsH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 7.15 + Ea: 6.26 + b: 2.992 +- equation: SC4H9(329) + CCC[CH]CCC(872) <=> C4H8-2(335) + n-heptane(1) + note: |- + Reaction index: Chemkin #235; RMG #8441 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + CCC[CH]CCC(872) <=> C6H12(898) + n-heptane(1)' + note: |- + Reaction index: Chemkin #236; RMG #8980 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + CCC[CH]CCC(872) <=> C6H12(898) + n-heptane(1) + note: |- + Reaction index: Chemkin #237; RMG #8981 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #238; RMG #9491 + Template reaction: intra_H_migration + Flux pairs: CCC[CH]CCC(872), C[CH]CCCCC(874); + From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: intra_H_migration + rate-constant: + A: 2200000000.0 + Ea: 36.4 + b: 1.01 +- equation: CCC[CH]CCC(872) + n-heptane(1) <=> C[CH]CCCCC(874) + n-heptane(1) + note: |- + Reaction index: Chemkin #239; RMG #9526 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) <=> CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #240; RMG #9882 + Template reaction: intra_H_migration + Flux pairs: CCC[CH]CCC(872), CC[CH]CCCC(871); + Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: intra_H_migration + rate-constant: + A: 13520000000.0 + Ea: 38.0 + b: 0.88 +- equation: CCC[CH]CCC(872) + n-heptane(1) <=> CC[CH]CCCC(871) + n-heptane(1) + note: |- + Reaction index: Chemkin #241; RMG #9918 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + C[CH]CCCCC(874) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #242; RMG #10733 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); CCC[CH]CCC(872), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + [CH2]CCCCCC(875) <=> n-heptane(1) + note: |- + Reaction index: Chemkin #243; RMG #4473 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); H(3), n-heptane(1); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- + Sp-4R!H=3C_Sp-4R!H-3C + rate-constant: + A: 91749900000000.0 + Ea: 0.0 + b: 0.115 +- equation: H(3) + n-heptane(1) <=> H2(4) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #244; RMG #4477 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); n-heptane(1), [CH2]CCCCCC(875); + Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 16638.24 + Ea: 6.496 + b: 2.718 +- equation: OH(6) + n-heptane(1) <=> H2O(8) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #245; RMG #4482 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 18800.0 + Ea: -1.004 + b: 2.67 +- equation: O(7) + n-heptane(1) <=> OH(6) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #246; RMG #4488 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1940.0 + Ea: 4.66 + b: 3.23 +- equation: H2O2(10) + [CH2]CCCCCC(875) <=> HO2(9) + n-heptane(1) + note: |- + Reaction index: Chemkin #247; RMG #4493 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.773899 + Ea: 1.143 + b: 3.328 +- equation: HO2(9) + [CH2]CCCCCC(875) <=> O2(2) + n-heptane(1) + note: |- + Reaction index: Chemkin #248; RMG #4497 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 3.062323 + Ea: 9.354 + b: 3.295 +- equation: C2H5(29) + [CH2]CCCCCC(875) <=> C2H4(22) + n-heptane(1) + note: |- + Reaction index: Chemkin #249; RMG #4983 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: C2H4(22) + C5H11-1(562) <=> [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #250; RMG #4997 + Template reaction: R_Addition_MultipleBond + Flux pairs: C5H11-1(562), [CH2]CCCCCC(875); C2H4(22), [CH2]CCCCCC(875); + Matched reaction 2906 C5H11-10 + C2H4 <=> C7H15-9 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] + family: R_Addition_MultipleBond + rate-constant: + A: 25.8 + Ea: 6.441 + b: 3.014 +- equation: NC3H7(244) + [CH2]CCCCCC(875) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #251; RMG #6084 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + [CH2]CCCCCC(875) <=> C3H6(247) + n-heptane(1) + note: |- + Reaction index: Chemkin #252; RMG #6085 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + [CH2]CCCCCC(875) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #253; RMG #6992 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + [CH2]CCCCCC(875) <=> C4H8-1(334) + n-heptane(1) + note: |- + Reaction index: Chemkin #254; RMG #6993 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-1(562) + [CH2]CCCCCC(875) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #255; RMG #8045 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + [CH2]CCCCCC(875) <=> C5H10-1(565) + n-heptane(1) + note: |- + Reaction index: Chemkin #256; RMG #8046 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + [CH2]CCCCCC(875) <=> C4H8-2(335) + n-heptane(1) + note: |- + Reaction index: Chemkin #257; RMG #8443 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCC(873) + [CH2]CCCCCC(875) <=> C6H12(898) + n-heptane(1)' + note: |- + Reaction index: Chemkin #258; RMG #8984 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCC(904) + [CH2]CCCCCC(875) <=> C6H12(898) + n-heptane(1) + note: |- + Reaction index: Chemkin #259; RMG #8985 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> C[CH]CCCCC(874)' + note: |- + Reaction index: Chemkin #260; RMG #9490 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), C[CH]CCCCC(874); + Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H] + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> C[CH]CCCCC(874)' + note: |- + Reaction index: Chemkin #261; RMG #9493 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), C[CH]CCCCC(874); + Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training + This reaction matched rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_2H] + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- equation: '[CH2]CCCCCC(875) + n-heptane(1) <=> C[CH]CCCCC(874) + n-heptane(1)' + note: |- + Reaction index: Chemkin #262; RMG #9527 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> CC[CH]CCCC(871)' + note: |- + Reaction index: Chemkin #263; RMG #9884 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), CC[CH]CCCC(871); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> CC[CH]CCCC(871)' + note: |- + Reaction index: Chemkin #264; RMG #9886 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), CC[CH]CCCC(871); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- equation: '[CH2]CCCCCC(875) + n-heptane(1) <=> CC[CH]CCCC(871) + n-heptane(1)' + note: |- + Reaction index: Chemkin #265; RMG #9919 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: H(3) + C7H14(1099) <=> [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #266; RMG #10692 + Template reaction: R_Addition_MultipleBond + Flux pairs: H(3), [CH2]CCCCCC(875); C7H14(1099), [CH2]CCCCCC(875); + From training reaction 10 used for Cds-CsH_Cds-HH;HJ + Exact match found for rate rule [Cds-CsH_Cds-HH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 301000000.0 + Ea: 2.4 + b: 1.6 +- equation: H(3) + [CH2]CCCCCC(875) <=> H2(4) + C7H14(1099) + note: |- + Reaction index: Chemkin #267; RMG #10693 + Template reaction: Disproportionation + Flux pairs: H(3), H2(4); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + [CH2]CCCCCC(875) <=> OH(6) + C7H14(1099) + note: |- + Reaction index: Chemkin #268; RMG #10694 + Template reaction: Disproportionation + Flux pairs: O(7), OH(6); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.663 + b: -3.93 +- equation: OH(6) + [CH2]CCCCCC(875) <=> H2O(8) + C7H14(1099) + note: |- + Reaction index: Chemkin #269; RMG #10715 + Template reaction: Disproportionation + Flux pairs: OH(6), H2O(8); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + [CH2]CCCCCC(875) <=> HO2(9) + C7H14(1099) + note: |- + Reaction index: Chemkin #270; RMG #10716 + Template reaction: Disproportionation + Flux pairs: O2(2), HO2(9); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.156 + b: 0.0 +- equation: HO2(9) + [CH2]CCCCCC(875) <=> H2O2(10) + C7H14(1099) + note: |- + Reaction index: Chemkin #271; RMG #10728 + Template reaction: Disproportionation + Flux pairs: HO2(9), H2O2(10); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #272; RMG #10731 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #273; RMG #10732 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); CCC[CH]CCC(872), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: C[CH]CCCCC(874) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #274; RMG #10734 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCCC(875) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1)' + note: |- + Reaction index: Chemkin #275; RMG #10735 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C[CH]CCCCC(874) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #276; RMG #10736 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCCC(875) <=> CCC[CH]CCC(872)' + note: |- + Reaction index: Chemkin #277; RMG #11273 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), CCC[CH]CCC(872); + From training reaction 110 used for R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 754000.0 + Ea: 17.9 + b: 1.63 +- equation: '[CH2]CCCCCC(875) + n-heptane(1) <=> CCC[CH]CCC(872) + n-heptane(1)' + note: |- + Reaction index: Chemkin #278; RMG #11293 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> C[CH]CCCCC(874)' + note: |- + Reaction index: Chemkin #279; RMG #11588 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), C[CH]CCCCC(874); + Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> CC[CH]CCCC(871)' + note: |- + Reaction index: Chemkin #280; RMG #11589 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), CC[CH]CCCC(871); + From training reaction 108 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1064000.0 + Ea: 33.8 + b: 1.93 +- duplicate: true + equation: CC[CH]CCCC(871) <=> [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #281; RMG #11590 + Template reaction: intra_H_migration + Flux pairs: CC[CH]CCCC(871), [CH2]CCCCCC(875); + From training reaction 187 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_2H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: intra_H_migration + rate-constant: + A: 357000000.0 + Ea: 38.6 + b: 1.32 +- duplicate: true + equation: '[CH2]CCCCCC(875) <=> C[CH]CCCCC(874)' + note: |- + Reaction index: Chemkin #282; RMG #11591 + Template reaction: intra_H_migration + Flux pairs: [CH2]CCCCCC(875), C[CH]CCCCC(874); + Matched reaction 114 CCCCCC[CH2]-1 <=> C[CH]CCCCC in intra_H_migration/training + This reaction matched rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- duplicate: true + equation: C[CH]CCCCC(874) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #283; RMG #11945 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: C[CH]CCCCC(874) + [CH2]CCCCCC(875) <=> C7H14(1099) + n-heptane(1) + note: |- + Reaction index: Chemkin #284; RMG #11947 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H10OOH1-4(585) <=> OH(6) + C5H10O1-4(595) + note: |- + Reaction index: Chemkin #285; RMG #3509 + Library reaction: CurranPentane + Flux pairs: C5H10OOH1-4(585), OH(6); C5H10OOH1-4(585), C5H10O1-4(595); + rate-constant: + A: 48200000.0 + Ea: 9.0 + b: 0.94 +- equation: C5H11O2-2(579) <=> C5H10OOH2-4(589) + note: |- + Reaction index: Chemkin #286; RMG #3499 + Library reaction: CurranPentane + Flux pairs: C5H11O2-2(579), C5H10OOH2-4(589); + rate-constant: + A: 70330000000.0 + Ea: 18.5 + b: 0.2 +- equation: PC4H9O2(330) <=> C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #287; RMG #2432 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), C4H8OOH1-4(364); + rate-constant: + A: 1233000.0 + Ea: 20.0 + b: 1.5 +- data: + - - 2.44 + - 0.379 + - -0.07919 + - 0.007209 + - - 5.688 + - 0.5459 + - -0.08327 + - -0.004205 + - - -0.2266 + - 0.2597 + - -0.0163 + - -0.00822 + - - -0.1168 + - 0.09603 + - 0.001102 + - -0.002244 + - - -0.05074 + - 0.03362 + - 0.00118 + - 8.273e-05 + - - -0.02184 + - 0.0122 + - 0.001018 + - -0.0001797 + equation: C4H8OOH1-4(364) <=> C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #288; RMG #13171 + PDep reaction: PDepNetwork #127 + Flux pairs: C4H8OOH1-4(364), C4H8OOH1-3(363); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O(7) + CH3(17) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #289; RMG #97 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O(7), H(3); + rate-constant: + A: 69000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + CH3(17) <=> H2(4) + CH2O(15) + note: |- + Reaction index: Chemkin #290; RMG #102 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); OH(6), H2(4); + rate-constants: + - A: 3900000000.0 + Ea: -1.221 + P: 0.001316 atm + b: 0.254 + - A: 20000000000.0 + Ea: -0.624 + P: 0.013158 atm + b: 0.06 + - A: 280000000000.0 + Ea: 0.498 + P: 0.131579 atm + b: -0.25 + - A: 3600000000000.0 + Ea: 2.042 + P: 1.31579 atm + b: -0.532 + - A: 2200000000000.0 + Ea: 3.415 + P: 13.1579 atm + b: -0.432 + - A: 2400000000.0 + Ea: 3.791 + P: 131.579 atm + b: 0.453 + type: pressure-dependent-Arrhenius +- equation: O2(2) + CH3(17) <=> OH(6) + CH2O(15) + note: |- + Reaction index: Chemkin #291; RMG #108 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O2(2), OH(6); + rate-constant: + A: 190000000000.0 + Ea: 9.842 + b: 0.0 +- equation: O(7) + C2H5(29) <=> CH2O(15) + CH3(17) + note: |- + Reaction index: Chemkin #292; RMG #236 + Library reaction: NOx2018 + Flux pairs: C2H5(29), CH2O(15); O(7), CH3(17); + rate-constant: + A: 42000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C2H4(22) <=> CH2O(15) + CH3(17) + note: |- + Reaction index: Chemkin #293; RMG #262 + Library reaction: NOx2018 + Flux pairs: C2H4(22), CH2O(15); OH(6), CH3(17); + rate-constants: + - A: 5.4 + Ea: -1.733 + P: 0.01 atm + b: 2.92 + - A: 32.0 + Ea: -1.172 + P: 0.025 atm + b: 2.71 + - A: 560.0 + Ea: -0.181 + P: 0.1 atm + b: 2.36 + - A: 180000.0 + Ea: 2.061 + P: 1.0 atm + b: 1.68 + - A: 2400000000.0 + Ea: 6.007 + P: 10.0 atm + b: 0.56 + - A: 28000000000000.0 + Ea: 11.455 + P: 100.0 atm + b: -0.5 + type: pressure-dependent-Arrhenius +- equation: C3H6OOH1-3(260) => OH(6) + CH2O(15) + C2H4(22) + note: |- + Reaction index: Chemkin #294; RMG #1727 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-3(260), OH(6); C3H6OOH1-3(260), CH2O(15); C3H6OOH1-3(260), C2H4(22); + rate-constant: + A: 2890000000.0 + Ea: 26.7 + b: 1.3 +- equation: C4H8OOH1-3(363) => OH(6) + CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #295; RMG #2448 + Library reaction: CurranPentane + Flux pairs: C4H8OOH1-3(363), OH(6); C4H8OOH1-3(363), CH2O(15); C4H8OOH1-3(363), C3H6(247); + rate-constant: + A: 1230000000.0 + Ea: 24.9 + b: 1.3 +- equation: C5H10OOH1-3(584) => OH(6) + CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #296; RMG #3545 + Library reaction: CurranPentane + Flux pairs: C5H10OOH1-3(584), OH(6); C5H10OOH1-3(584), CH2O(15); C5H10OOH1-3(584), C4H8-1(334); + rate-constant: + A: 910000000.0 + Ea: 25.5 + b: 1.4 +- equation: O2(2) + C[CH]CCCCC(874) <=> C7H15O2(1247) + note: |- + Reaction index: Chemkin #297; RMG #9535 + Template reaction: R_Recombination + Flux pairs: C[CH]CCCCC(874), C7H15O2(1247); O2(2), C7H15O2(1247); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: C7H15O2(1247) <=> HO2(9) + C7H14(1099) + note: |- + Reaction index: Chemkin #298; RMG #10717 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1247), HO2(9); C7H15O2(1247), C7H14(1099); + From training reaction 5 used for R2OO_2H_HNd + Exact match found for rate rule [R2OO_2H_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 2937000000.0 + Ea: 30.1 + b: 1.17 +- equation: O2(2) + CC[CH]CCCC(871) <=> C7H15O2(1256) + note: |- + Reaction index: Chemkin #299; RMG #9927 + Template reaction: R_Recombination + Flux pairs: CC[CH]CCCC(871), C7H15O2(1256); O2(2), C7H15O2(1256); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: O2(2) + CC[CH]CCC(905) <=> C6H13O2(1144) + note: |- + Reaction index: Chemkin #300; RMG #7753 + Template reaction: R_Recombination + Flux pairs: CC[CH]CCC(905), C6H13O2(1144); O2(2), C6H13O2(1144); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: C4H8OOH1-3(363) <=> OH(6) + C4H8O1-3(358) + note: |- + Reaction index: Chemkin #301; RMG #2443 + Library reaction: CurranPentane + Flux pairs: C4H8OOH1-3(363), OH(6); C4H8OOH1-3(363), C4H8O1-3(358); + rate-constant: + A: 2590000000.0 + Ea: 16.0 + b: 0.69 +- data: + - - -0.4537 + - 0.4809 + - -0.09579 + - 0.005238 + - - 8.446 + - 0.3683 + - -0.01483 + - -0.01211 + - - -0.537 + - 0.1215 + - 0.002388 + - -0.002132 + - - -0.1237 + - 0.01407 + - 0.004222 + - 0.0003497 + - - -0.01424 + - -0.009501 + - 0.001057 + - 0.0007094 + - - 0.00675 + - -0.007983 + - -0.0001402 + - 0.0004068 + equation: C4H8O1-3(358) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #302; RMG #15517 + PDep reaction: PDepNetwork #178 + Flux pairs: C4H8O1-3(358), CH2O(15); C4H8O1-3(358), C3H6(247); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + CH3(17) <=> CH3OO(27) + note: |- + Reaction index: Chemkin #303; RMG #109 + Library reaction: NOx2018 + Flux pairs: O2(2), CH3OO(27); CH3(17), CH3OO(27); + rate-constants: + - A: 8.348e+20 + Ea: 0.0 + P: 0.01 atm + b: -4.0 + - A: 5.0e+22 + Ea: 2.0 + P: 1.0 atm + b: -3.85 + - A: 3.4e+21 + Ea: 2.3 + P: 10.0 atm + b: -3.2 + - A: 4.1e+20 + Ea: 1.9 + P: 20.0 atm + b: -2.94 + - A: 3.3e+29 + Ea: 6.85 + P: 20.0 atm + b: -5.6 + - A: 2.8e+18 + Ea: 1.4 + P: 50.0 atm + b: -2.2 + - A: 5.6e+28 + Ea: 6.85 + P: 50.0 atm + b: -5.25 + - A: 1.1e+19 + Ea: 1.8 + P: 100.0 atm + b: -2.3 + - A: 4.1e+30 + Ea: 8.75 + P: 100.0 atm + b: -5.7 + type: pressure-dependent-Arrhenius +- equation: O2(2) + CCC[CH]CCC(872) <=> C7H15O2(1294) + note: |- + Reaction index: Chemkin #304; RMG #11298 + Template reaction: R_Recombination + Flux pairs: CCC[CH]CCC(872), C7H15O2(1294); O2(2), C7H15O2(1294); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: C5H10OOH1-3(584) <=> OH(6) + C5H10O1-3(594) + note: |- + Reaction index: Chemkin #305; RMG #3508 + Library reaction: CurranPentane + Flux pairs: C5H10OOH1-3(584), OH(6); C5H10OOH1-3(584), C5H10O1-3(594); + rate-constant: + A: 845000000.0 + Ea: 15.3 + b: 0.9 +- data: + - - -0.3256 + - 0.2676 + - -0.05248 + - 0.003534 + - - 8.728 + - 0.3503 + - -0.04453 + - -0.004068 + - - -0.492 + - 0.1437 + - -0.00303 + - -0.003875 + - - -0.1192 + - 0.03276 + - 0.007035 + - -0.0007835 + - - -0.01866 + - -0.0006295 + - 0.004442 + - 0.00049 + - - 0.001647 + - -0.001978 + - 0.00135 + - 0.0003321 + equation: C5H10O1-3(594) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #306; RMG #16609 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), CH2O(15); C5H10O1-3(594), C4H8-1(334); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + IC3H7(245) <=> IC3H7O2(250) + note: |- + Reaction index: Chemkin #307; RMG #1720 + Library reaction: CurranPentane + Flux pairs: O2(2), IC3H7O2(250); IC3H7(245), IC3H7O2(250); + rate-constants: + - A: 733000.0 + Ea: -6.346 + P: 0.01 atm + b: 1.33 + - A: 224000000000.0 + Ea: -3.698 + P: 0.1 atm + b: -0.105 + - A: 1.54e+18 + Ea: -0.499 + P: 1.0 atm + b: -2.02 + - A: 6.74e+27 + Ea: 3.78 + P: 10.0 atm + b: -4.85 + - A: 1.67e+29 + Ea: 5.036 + P: 100.0 atm + b: -5.15 + type: pressure-dependent-Arrhenius +- equation: IC3H7O2(250) <=> HO2(9) + C3H6(247) + note: |- + Reaction index: Chemkin #308; RMG #1776 + Library reaction: CurranPentane + Flux pairs: IC3H7O2(250), HO2(9); IC3H7O2(250), C3H6(247); + rate-constant: + A: 1224000000.0 + Ea: 30.0 + b: 1.28 +- equation: C7H15O2(1294) <=> C7H15O2(1558) + note: |- + Reaction index: Chemkin #309; RMG #15895 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1294), C7H15O2(1558); + From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC + Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: intra_H_migration + rate-constant: + A: 135200000000.0 + Ea: 18.5 + b: 0.21 +- equation: O2(2) + SC4H9(329) <=> SC4H9O2(332) + note: |- + Reaction index: Chemkin #310; RMG #2363 + Library reaction: CurranPentane + Flux pairs: O2(2), SC4H9O2(332); SC4H9(329), SC4H9O2(332); + Ea raised from -2.2 to 0 kJ/mol. + rate-constant: + A: 348700000000000.0 + Ea: 0.0 + b: -0.816 +- equation: SC4H9O2(332) <=> HO2(9) + C4H8-1(334) + note: |- + Reaction index: Chemkin #311; RMG #2437 + Library reaction: CurranPentane + Flux pairs: SC4H9O2(332), HO2(9); SC4H9O2(332), C4H8-1(334); + rate-constant: + A: 5130000000.0 + Ea: 30.4 + b: 1.0 +- equation: SC4H9O2(332) <=> HO2(9) + C4H8-2(335) + note: |- + Reaction index: Chemkin #312; RMG #2438 + Library reaction: CurranPentane + Flux pairs: SC4H9O2(332), HO2(9); SC4H9O2(332), C4H8-2(335); + rate-constant: + A: 25400000000.0 + Ea: 30.099 + b: 0.804 +- equation: C7H15O2(1283) <=> HO2(9) + C7H14(1099) + note: |- + Reaction index: Chemkin #313; RMG #10718 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1283), HO2(9); C7H15O2(1283), C7H14(1099); + From training reaction 3 used for R2OO_HNd_2H + Exact match found for rate rule [R2OO_HNd_2H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 95800000.0 + Ea: 29.4 + b: 1.46 +- equation: O2(2) + [CH2]CCCCCC(875) <=> C7H15O2(1283) + note: |- + Reaction index: Chemkin #314; RMG #11625 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCCC(875), C7H15O2(1283); O2(2), C7H15O2(1283); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2962760000000.0 + Ea: 0.0 + b: -0.119 +- equation: HO2(9) + C[CH]CCCCC(874) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #315; RMG #9524 + Template reaction: R_Recombination + Flux pairs: C[CH]CCCCC(874), C7H16O2(1246); HO2(9), C7H16O2(1246); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + rate-constant: + A: 60847400000000.0 + Ea: 0.0 + b: -0.429 +- equation: H(3) + C7H15O2(1247) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #316; RMG #13699 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1247), C7H16O2(1246); H(3), C7H16O2(1246); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + C7H16O2(1246) <=> H2(4) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #317; RMG #13700 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_sec;Y_rad] for rate rule [ROOH_sec;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + C7H16O2(1246) <=> OH(6) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #318; RMG #13701 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_sec;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + C7H16O2(1246) <=> H2O(8) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #319; RMG #13718 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_sec;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + C7H15O2(1247) <=> O2(2) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #320; RMG #13719 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1247), C7H16O2(1246); HO2(9), O2(2); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. + rate-constant: + A: 120000000000.0 + Ea: -1.95 + b: 0.0 +- equation: H2O2(10) + C7H15O2(1247) <=> HO2(9) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #321; RMG #13727 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1247), C7H16O2(1246); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: CC[CH]CCCC(871) + C7H16O2(1246) <=> C7H15O2(1247) + n-heptane(1) + note: |- + Reaction index: Chemkin #322; RMG #13728 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H16O2(1246) <=> C7H15O2(1247) + n-heptane(1) + note: |- + Reaction index: Chemkin #323; RMG #13729 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CCCCC(874) + C7H16O2(1246) <=> C7H15O2(1247) + n-heptane(1) + note: |- + Reaction index: Chemkin #324; RMG #13730 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1246) <=> C7H15O2(1247) + n-heptane(1)' + note: |- + Reaction index: Chemkin #325; RMG #13731 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1247) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #326; RMG #13739 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H15O2(1247) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #327; RMG #13750 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + C7H15O2(1247) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #328; RMG #13760 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H15O2(1247) <=> C2H4(22) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #329; RMG #13772 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: '[CH2]CCCCC(873) + C7H15O2(1247) <=> C6H12(898) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #330; RMG #13781 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCC(904) + C7H15O2(1247) <=> C6H12(898) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #331; RMG #13804 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1247) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #332; RMG #13867 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.268 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1247) <=> C4H8-2(335) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #333; RMG #13946 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + C7H15O2(1247) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #334; RMG #13947 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.297 + b: 0.0 +- equation: IC3H7(245) + C7H15O2(1247) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #335; RMG #13986 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.111 + b: 0.0 +- equation: C[CH]CCCCC(874) + C7H15O2(1247) <=> C7H14(1099) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #336; RMG #14069 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1247) <=> C7H14(1099) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #337; RMG #14141 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C4H8OOH1-3(363) <=> C4H9O4(369) + note: |- + Reaction index: Chemkin #338; RMG #2451 + Library reaction: CurranPentane + Flux pairs: O2(2), C4H9O4(369); C4H8OOH1-3(363), C4H9O4(369); + Ea raised from -2.2 to 0 kJ/mol. + rate-constant: + A: 174400000000000.0 + Ea: 0.0 + b: -0.816 +- equation: C7H14(1160) <=> C2H4(22) + C5H10-1(565) + note: |- + Reaction index: Chemkin #339; RMG #8151 + Template reaction: Retroene + Flux pairs: C7H14(1160), C2H4(22); C7H14(1160), C5H10-1(565); + Estimated from node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 969999000000.0 + Ea: 57.333 + b: 0.0 +- equation: H(3) + C7H14(1160) <=> CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #340; RMG #9865 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14(1160), CC[CH]CCCC(871); H(3), CC[CH]CCCC(871); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + CC[CH]CCCC(871) <=> H2(4) + C7H14(1160) + note: |- + Reaction index: Chemkin #341; RMG #9887 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + CC[CH]CCCC(871) <=> H2O(8) + C7H14(1160) + note: |- + Reaction index: Chemkin #342; RMG #9894 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CC[CH]CCCC(871) <=> OH(6) + C7H14(1160) + note: |- + Reaction index: Chemkin #343; RMG #9902 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.654 + b: -3.93 +- equation: HO2(9) + CC[CH]CCCC(871) <=> H2O2(10) + C7H14(1160) + note: |- + Reaction index: Chemkin #344; RMG #9910 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CC[CH]CCCC(871) <=> HO2(9) + C7H14(1160) + note: |- + Reaction index: Chemkin #345; RMG #9920 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.146 + b: 0.0 +- equation: CC[CH]CCCC(871) + C[CH]CCCCC(874) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #346; RMG #10247 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + CC[CH]CCCC(871) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #347; RMG #10259 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: H(3) + C7H14(1160) <=> CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #348; RMG #11267 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14(1160), CCC[CH]CCC(872); H(3), CCC[CH]CCC(872); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + CCC[CH]CCC(872) <=> H2(4) + C7H14(1160) + note: |- + Reaction index: Chemkin #349; RMG #11274 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 7240000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + CCC[CH]CCC(872) <=> H2O(8) + C7H14(1160) + note: |- + Reaction index: Chemkin #350; RMG #11278 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 68306000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CCC[CH]CCC(872) <=> OH(6) + C7H14(1160) + note: |- + Reaction index: Chemkin #351; RMG #11284 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 1.100068e+25 + Ea: 0.654 + b: -3.93 +- equation: HO2(9) + CCC[CH]CCC(872) <=> H2O2(10) + C7H14(1160) + note: |- + Reaction index: Chemkin #352; RMG #11288 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CCC[CH]CCC(872) <=> HO2(9) + C7H14(1160) + note: |- + Reaction index: Chemkin #353; RMG #11294 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 8.0 + rate-constant: + A: 80000000000.0 + Ea: 0.146 + b: 0.0 +- equation: CCC[CH]CCC(872) + C[CH]CCCCC(874) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #354; RMG #11525 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + CC[CH]CCCC(871) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #355; RMG #11534 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 631590000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + CCC[CH]CCC(872) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #356; RMG #11569 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + [CH2]CCCCCC(875) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #357; RMG #11959 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) + [CH2]CCCCCC(875) <=> C7H14(1160) + n-heptane(1) + note: |- + Reaction index: Chemkin #358; RMG #12006 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1247) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #359; RMG #14082 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) + C7H15O2(1247) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #360; RMG #14130 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1256) <=> HO2(9) + C7H14(1160) + note: |- + Reaction index: Chemkin #361; RMG #14212 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1256), C7H14(1160); C7H15O2(1256), HO2(9); + From training reaction 6 used for R2OO_HNd_HNd + Exact match found for rate rule [R2OO_HNd_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 3300000000.0 + Ea: 29.6 + b: 1.01 +- equation: C7H15O2(1294) <=> HO2(9) + C7H14(1160) + note: |- + Reaction index: Chemkin #362; RMG #15892 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1294), C7H14(1160); C7H15O2(1294), HO2(9); + From training reaction 6 used for R2OO_HNd_HNd + Exact match found for rate rule [R2OO_HNd_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 6600000000.0 + Ea: 29.6 + b: 1.01 +- equation: NC3H7O2(248) <=> C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #363; RMG #1721 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), C3H6OOH1-2(259); + rate-constant: + A: 409000000.0 + Ea: 30.1 + b: 1.1 +- equation: C3H6OOH1-2(259) <=> HO2(9) + C3H6(247) + note: |- + Reaction index: Chemkin #364; RMG #1726 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-2(259), HO2(9); C3H6OOH1-2(259), C3H6(247); + rate-constant: + A: 23400000000.0 + Ea: 15.3 + b: 0.77 +- equation: C3H6OOH1-2(259) => OH(6) + CH2O(15) + C2H4(22) + note: |- + Reaction index: Chemkin #365; RMG #1729 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-2(259), OH(6); C3H6OOH1-2(259), CH2O(15); C3H6OOH1-2(259), C2H4(22); + rate-constant: + A: 1.31e+33 + Ea: 48.12 + b: -7.01 +- data: + - - 1.446 + - 0.499 + - -0.08703 + - 0.008764 + - - 5.772 + - 0.6327 + - -0.05905 + - -0.008155 + - - -0.2433 + - 0.2048 + - 0.01635 + - -0.008961 + - - -0.08545 + - 0.03418 + - 0.01224 + - -0.0002827 + - - -0.02793 + - 0.01008 + - -0.0008844 + - 0.001177 + - - -0.0137 + - 0.008665 + - -0.001671 + - -8.906e-06 + equation: C3H6OOH1-3(260) <=> C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #366; RMG #7510 + PDep reaction: PDepNetwork #108 + Flux pairs: C3H6OOH1-3(260), C3H6OOH1-2(259); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + C5H10OOH1-3(584) <=> C5H11O4(600) + note: |- + Reaction index: Chemkin #367; RMG #3552 + Library reaction: CurranPentane + Flux pairs: O2(2), C5H11O4(600); C5H10OOH1-3(584), C5H11O4(600); + Ea raised from -2.2 to 0 kJ/mol. + rate-constant: + A: 156900000000000.0 + Ea: 0.0 + b: -0.816 +- equation: C7H14(1101) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #368; RMG #7207 + Template reaction: Retroene + Flux pairs: C7H14(1101), C3H6(247); C7H14(1101), C4H8-1(334); + Estimated from node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 8.9787e+16 + Ea: 51.319 + b: -1.815 +- equation: H(3) + C7H14(1101) <=> C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #369; RMG #9473 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14(1101), C[CH]CCCCC(874); H(3), C[CH]CCCCC(874); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + C[CH]CCCCC(874) <=> H2(4) + C7H14(1101) + note: |- + Reaction index: Chemkin #370; RMG #9494 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C[CH]CCCCC(874) <=> H2O(8) + C7H14(1101) + note: |- + Reaction index: Chemkin #371; RMG #9501 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C[CH]CCCCC(874) <=> OH(6) + C7H14(1101) + note: |- + Reaction index: Chemkin #372; RMG #9509 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.642 + b: -3.93 +- equation: HO2(9) + C[CH]CCCCC(874) <=> H2O2(10) + C7H14(1101) + note: |- + Reaction index: Chemkin #373; RMG #9517 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C[CH]CCCCC(874) <=> HO2(9) + C7H14(1101) + note: |- + Reaction index: Chemkin #374; RMG #9528 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.132 + b: 0.0 +- equation: C[CH]CCCCC(874) + C[CH]CCCCC(874) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #375; RMG #9855 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: H(3) + C7H14(1101) <=> CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #376; RMG #9866 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14(1101), CC[CH]CCCC(871); H(3), CC[CH]CCCC(871); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + CC[CH]CCCC(871) <=> H2(4) + C7H14(1101) + note: |- + Reaction index: Chemkin #377; RMG #9888 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + CC[CH]CCCC(871) <=> H2O(8) + C7H14(1101) + note: |- + Reaction index: Chemkin #378; RMG #9895 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CC[CH]CCCC(871) <=> OH(6) + C7H14(1101) + note: |- + Reaction index: Chemkin #379; RMG #9903 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.642 + b: -3.93 +- equation: HO2(9) + CC[CH]CCCC(871) <=> H2O2(10) + C7H14(1101) + note: |- + Reaction index: Chemkin #380; RMG #9911 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: O2(2) + CC[CH]CCCC(871) <=> HO2(9) + C7H14(1101) + note: |- + Reaction index: Chemkin #381; RMG #9921 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 411904000000000.0 + Ea: 4.528 + b: -1.084 +- equation: CC[CH]CCCC(871) + C[CH]CCCCC(874) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #382; RMG #10248 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + CC[CH]CCCC(871) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #383; RMG #10260 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + C[CH]CCCCC(874) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #384; RMG #11526 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + CC[CH]CCCC(871) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #385; RMG #11535 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + [CH2]CCCCCC(875) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #386; RMG #11946 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + [CH2]CCCCCC(875) <=> C7H14(1101) + n-heptane(1) + note: |- + Reaction index: Chemkin #387; RMG #11960 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1247) <=> HO2(9) + C7H14(1101) + note: |- + Reaction index: Chemkin #388; RMG #13684 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1247), C7H14(1101); C7H15O2(1247), HO2(9); + From training reaction 6 used for R2OO_HNd_HNd + Exact match found for rate rule [R2OO_HNd_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 3300000000.0 + Ea: 29.6 + b: 1.01 +- equation: C[CH]CCCCC(874) + C7H15O2(1247) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #389; RMG #14068 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1247) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #390; RMG #14083 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C7H15O2(1256) <=> HO2(9) + C7H14(1101) + note: |- + Reaction index: Chemkin #391; RMG #14213 + Template reaction: HO2_Elimination_from_PeroxyRadical + Flux pairs: C7H15O2(1256), C7H14(1101); C7H15O2(1256), HO2(9); + From training reaction 6 used for R2OO_HNd_HNd + Exact match found for rate rule [R2OO_HNd_HNd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: HO2_Elimination_from_PeroxyRadical + rate-constant: + A: 3300000000.0 + Ea: 29.6 + b: 1.01 +- duplicate: true + equation: C3H6(247) <=> H(3) + C3H5-A(246) + note: |- + Reaction index: Chemkin #392; RMG #1694 + Library reaction: CurranPentane + rate-constants: + - A: 9.16e+74 + Ea: 120.0 + P: 0.01 atm + b: -17.6 + - A: 1.73e+70 + Ea: 120.0 + P: 0.1 atm + b: -16.0 + - A: 1.08e+71 + Ea: 124.86 + P: 1.0 atm + b: -15.9 + - A: 6.4e+65 + Ea: 125.0 + P: 10.0 atm + b: -14.2 + - A: 8.05e+56 + Ea: 122.0 + P: 100.0 atm + b: -11.5 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: C3H6(247) <=> H(3) + C3H5-A(246) + note: |- + Reaction index: Chemkin #393; RMG #1694 + Library reaction: CurranPentane + rate-constants: + - A: 2.98e+54 + Ea: 101.2 + P: 0.01 atm + b: -12.3 + - A: 1.37e+43 + Ea: 96.365 + P: 0.1 atm + b: -8.87 + - A: 6.28e+42 + Ea: 98.004 + P: 1.0 atm + b: -8.51 + - A: 4.73e+35 + Ea: 95.644 + P: 10.0 atm + b: -6.26 + - A: 4.34e+28 + Ea: 93.114 + P: 100.0 atm + b: -4.06 + type: pressure-dependent-Arrhenius +- equation: O(7) + C3H6(247) <=> OH(6) + C3H5-A(246) + note: |- + Reaction index: Chemkin #394; RMG #1767 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); O(7), OH(6); + rate-constant: + A: 524000000000.0 + Ea: 5.884 + b: 0.7 +- equation: OH(6) + C3H6(247) <=> H2O(8) + C3H5-A(246) + note: |- + Reaction index: Chemkin #395; RMG #1770 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); OH(6), H2O(8); + rate-constant: + A: 4460000.0 + Ea: 1.051 + b: 2.072 +- equation: HO2(9) + C3H6(247) <=> H2O2(10) + C3H5-A(246) + note: |- + Reaction index: Chemkin #396; RMG #1781 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); HO2(9), H2O2(10); + rate-constant: + A: 0.0307 + Ea: 13.547 + b: 4.403 +- equation: H(3) + C3H6(247) <=> H2(4) + C3H5-A(246) + note: |- + Reaction index: Chemkin #397; RMG #1786 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); H(3), H2(4); + rate-constant: + A: 364400.0 + Ea: 4.361 + b: 2.455 +- equation: O2(2) + C3H6(247) <=> HO2(9) + C3H5-A(246) + note: |- + Reaction index: Chemkin #398; RMG #1807 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); O2(2), HO2(9); + rate-constant: + A: 5.96e+19 + Ea: 46.192 + b: -1.67 +- equation: C2H5(29) + C3H5-A(246) <=> C2H4(22) + C3H6(247) + note: |- + Reaction index: Chemkin #399; RMG #1919 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C3H6(247); C2H5(29), C2H4(22); + rate-constant: + A: 400000000000.0 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.104 + T1: 60000.0 + T2: 6120.0 + T3: 1610.0 + efficiencies: + Ar: 0.7 + C2H6(38): 3.0 + CH4(18): 2.0 + CO(12): 1.5 + CO2(13): 2.0 + H2(4): 2.0 + H2O(8): 6.0 + equation: CH3(17) + C3H5-A(246) (+M) <=> C4H8-1(334) (+M) + high-P-rate-constant: + A: 100000000000000.0 + Ea: -0.262 + b: -0.32 + low-P-rate-constant: + A: 3.91e+60 + Ea: 6.25 + b: -12.81 + note: |- + Reaction index: Chemkin #400; RMG #2141 + Library reaction: CurranPentane + Flux pairs: CH3(17), C4H8-1(334); C3H5-A(246), C4H8-1(334); + type: falloff +- equation: OH(6) + C4H8O1-3(358) => H2O(8) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #401; RMG #2344 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); OH(6), H2O(8); OH(6), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C4H8O1-3(358) => H2(4) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #402; RMG #2345 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); H(3), H2(4); H(3), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C4H8O1-3(358) => OH(6) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #403; RMG #2346 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); O(7), OH(6); O(7), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C4H8O1-3(358) => H2O2(10) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #404; RMG #2347 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); HO2(9), H2O2(10); HO2(9), CH2O(15); + rate-constant: + A: 10000000000000.0 + Ea: 15.0 + b: 0.0 +- equation: C5H10-1(565) <=> C2H5(29) + C3H5-A(246) + note: |- + Reaction index: Chemkin #405; RMG #3372 + Library reaction: CurranPentane + Flux pairs: C5H10-1(565), C2H5(29); C5H10-1(565), C3H5-A(246); + rate-constant: + A: 9.864e+21 + Ea: 75.06 + b: -2.086 +- equation: C3H5-A(246) + NC3H7(244) <=> C3H6(247) + C3H6(247) + note: |- + Reaction index: Chemkin #406; RMG #6262 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C3H6(247); NC3H7(244), C3H6(247); + Matched reaction 23 C3H5 + C3H7-2 <=> C3H6 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-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] + family: Disproportionation + rate-constant: + A: 5800000000000.0 + Ea: -0.13 + b: 0.0 +- equation: C3H5-A(246) + IC3H7(245) <=> C3H6(247) + C3H6(247) + note: |- + Reaction index: Chemkin #407; RMG #6263 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 12.0 + rate-constant: + A: 600000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + PC4H9(328) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #408; RMG #7190 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C4H8-1(334); PC4H9(328), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + SC4H9(329) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #409; RMG #7191 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + C5H11-1(562) <=> C3H6(247) + C5H10-1(565) + note: |- + Reaction index: Chemkin #410; RMG #8255 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C5H10-1(565); C5H11-1(562), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + C5H11-2(563) <=> C3H6(247) + C5H10-1(565) + note: |- + Reaction index: Chemkin #411; RMG #8256 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + SC4H9(329) <=> C3H6(247) + C4H8-2(335) + note: |- + Reaction index: Chemkin #412; RMG #8541 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C4H8-2(335); SC4H9(329), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + NC3H7(244) <=> C6H12(898) + note: |- + Reaction index: Chemkin #413; RMG #8935 + Template reaction: R_Recombination + Flux pairs: C3H5-A(246), C6H12(898); NC3H7(244), C6H12(898); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 69625800000000.0 + Ea: 0.0 + b: -0.158 +- equation: C3H5-A(246) + [CH2]CCCCC(873) <=> C3H6(247) + C6H12(898) + note: |- + Reaction index: Chemkin #414; RMG #9209 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C6H12(898); [CH2]CCCCC(873), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + C[CH]CCCC(904) <=> C3H6(247) + C6H12(898) + note: |- + Reaction index: Chemkin #415; RMG #9210 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C[CH]CCCCC(874) <=> C3H5-A(246) + n-heptane(1) + note: |- + Reaction index: Chemkin #416; RMG #9707 + Template reaction: H_Abstraction + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C3H6(247) + CC[CH]CCCC(871) <=> C3H5-A(246) + n-heptane(1) + note: |- + Reaction index: Chemkin #417; RMG #10099 + Template reaction: H_Abstraction + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C3H5-A(246) + PC4H9(328) <=> C7H14(1099) + note: |- + Reaction index: Chemkin #418; RMG #10676 + Template reaction: R_Recombination + Flux pairs: C3H5-A(246), C7H14(1099); PC4H9(328), C7H14(1099); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 69625800000000.0 + Ea: 0.0 + b: -0.158 +- equation: C3H5-A(246) + [CH2]CCCCCC(875) <=> C3H6(247) + C7H14(1099) + note: |- + Reaction index: Chemkin #419; RMG #10969 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C7H14(1099); [CH2]CCCCCC(875), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + C[CH]CCCCC(874) <=> C3H6(247) + C7H14(1099) + note: |- + Reaction index: Chemkin #420; RMG #10970 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + CCC[CH]CCC(872) <=> C3H5-A(246) + n-heptane(1) + note: |- + Reaction index: Chemkin #421; RMG #11419 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C3H6(247) + [CH2]CCCCCC(875) <=> C3H5-A(246) + n-heptane(1) + note: |- + Reaction index: Chemkin #422; RMG #11797 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: C3H5-A(246) + C7H16O2(1246) <=> C3H6(247) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #423; RMG #13917 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_sec;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: C3H5-A(246) + CCC[CH]CCC(872) <=> C3H6(247) + C7H14(1160) + note: |- + Reaction index: Chemkin #424; RMG #19507 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C7H14(1160); CCC[CH]CCC(872), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 8.0 + rate-constant: + A: 11600000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + CC[CH]CCCC(871) <=> C3H6(247) + C7H14(1160) + note: |- + Reaction index: Chemkin #425; RMG #19508 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + C[CH]CCCCC(874) <=> C3H6(247) + C7H14(1101) + note: |- + Reaction index: Chemkin #426; RMG #21027 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C7H14(1101); C[CH]CCCCC(874), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5-A(246) + CC[CH]CCCC(871) <=> C3H6(247) + C7H14(1101) + note: |- + Reaction index: Chemkin #427; RMG #21028 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) <=> OH(6) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #428; RMG #1724 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-2(259), OH(6); C3H6OOH1-2(259), C3H6O1-2(262); + rate-constant: + A: 1210000000.0 + Ea: 11.3 + b: 1.05 +- equation: C3H6O1-2(262) <=> CH2O(15) + C2H4(22) + note: |- + Reaction index: Chemkin #429; RMG #1749 + Library reaction: CurranPentane + Flux pairs: C3H6O1-2(262), CH2O(15); C3H6O1-2(262), C2H4(22); + rate-constant: + A: 600000000000000.0 + Ea: 60.0 + b: 0.0 +- equation: HO2(9) + C3H6(247) <=> OH(6) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #430; RMG #1778 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H6O1-2(262); HO2(9), OH(6); + rate-constants: + - A: 3730.0 + Ea: 11.173 + P: 0.013 atm + b: 2.64 + - A: 1780000000000.0 + Ea: 16.137 + P: 0.9869 atm + b: 0.11 + - A: 3.9e+17 + Ea: 20.077 + P: 9.87 atm + b: -1.4 + - A: 1.13e+19 + Ea: 23.587 + P: 98.69 atm + b: -1.68 + type: pressure-dependent-Arrhenius +- equation: C3H6(247) + NC3H7O2(248) <=> C3H5-A(246) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #431; RMG #1817 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); C3H6(247), C3H5-A(246); + rate-constant: + A: 0.0768 + Ea: 13.547 + b: 4.403 +- equation: HO2(9) + NC3H7O2(248) <=> O2(2) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #432; RMG #2042 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); HO2(9), O2(2); + rate-constant: + A: 17500000000.0 + Ea: -3.275 + b: 0.0 +- equation: H2(4) + NC3H7O2(248) <=> H(3) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #433; RMG #2054 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); H2(4), H(3); + rate-constant: + A: 30100000000000.0 + Ea: 26.03 + b: 0.0 +- equation: O(7) + NC3H7O2H(249) <=> OH(6) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #434; RMG #5037 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + NC3H7O2H(249) <=> H2O(8) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #435; RMG #5046 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: H2O2(10) + NC3H7O2(248) <=> HO2(9) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #436; RMG #5050 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2(248), NC3H7O2H(249); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: NC3H7O2H(249) + CC[CH]CCCC(871) <=> NC3H7O2(248) + n-heptane(1) + note: |- + Reaction index: Chemkin #437; RMG #5051 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + CCC[CH]CCC(872) <=> NC3H7O2(248) + n-heptane(1) + note: |- + Reaction index: Chemkin #438; RMG #5052 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C[CH]CCCCC(874) <=> NC3H7O2(248) + n-heptane(1) + note: |- + Reaction index: Chemkin #439; RMG #5053 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + [CH2]CCCCCC(875) <=> NC3H7O2(248) + n-heptane(1) + note: |- + Reaction index: Chemkin #440; RMG #5054 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2(248) + PC4H9(328) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #441; RMG #5058 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + NC3H7O2(248) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #442; RMG #5066 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: NC3H7O2(248) + C5H11-1(562) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #443; RMG #5073 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + NC3H7O2(248) <=> C2H4(22) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #444; RMG #5082 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: NC3H7O2(248) + [CH2]CCCCC(873) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #445; RMG #5088 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + C[CH]CCCC(904) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #446; RMG #5103 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: NC3H7O2(248) + C5H11-2(563) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #447; RMG #5615 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.887 + b: 0.0 +- equation: NC3H7O2(248) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-2(335) + note: |- + Reaction index: Chemkin #448; RMG #6856 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: NC3H7O2(248) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #449; RMG #6857 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.918 + b: 0.0 +- equation: H(3) + NC3H7O2H(249) <=> H2(4) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #450; RMG #7291 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-3(260); H(3), H2(4); + Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9.33e-05 + Ea: 3.5 + b: 4.87 +- equation: O(7) + NC3H7O2H(249) <=> OH(6) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #451; RMG #7293 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-3(260); O(7), OH(6); + Estimated using average of templates [C/H3/Cs\OneNonDe;O_atom_triplet] + [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule + [C/H3/Cs\H2\Cs|O;O_atom_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.3008338 + Ea: 4.08 + b: 4.05 +- equation: OH(6) + NC3H7O2H(249) <=> H2O(8) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #452; RMG #7303 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-3(260); OH(6), H2O(8); + Estimated using average of templates [C/H3/Cs\OneNonDe;O_pri_rad] + [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.9364935 + Ea: 1.248 + b: 3.77 +- equation: HO2(9) + C3H6OOH1-3(260) <=> O2(2) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #453; RMG #7305 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 3.062323 + Ea: 9.354 + b: 3.295 +- equation: H2O2(10) + C3H6OOH1-3(260) <=> HO2(9) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #454; RMG #7309 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.773899 + Ea: 1.143 + b: 3.328 +- equation: C3H6OOH1-3(260) + n-heptane(1) <=> NC3H7O2H(249) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #455; RMG #7310 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-3(260) + n-heptane(1) <=> NC3H7O2H(249) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #456; RMG #7311 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-3(260) + n-heptane(1) <=> NC3H7O2H(249) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #457; RMG #7312 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-3(260) + n-heptane(1) <=> NC3H7O2H(249) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #458; RMG #7313 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C3H6OOH1-3(260) + PC4H9(328) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #459; RMG #7319 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C3H6OOH1-3(260) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #460; RMG #7328 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C5H11-1(562) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #461; RMG #7336 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C3H6OOH1-3(260) <=> C2H4(22) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #462; RMG #7346 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: C3H6OOH1-3(260) + [CH2]CCCCC(873) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #463; RMG #7353 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C[CH]CCCC(904) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #464; RMG #7370 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C5H11-2(563) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #465; RMG #7416 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C3H6OOH1-3(260) <=> C3H5-A(246) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #466; RMG #7451 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: C3H6OOH1-3(260) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-2(335) + note: |- + Reaction index: Chemkin #467; RMG #7477 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #468; RMG #7478 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + NC3H7O2(248) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #469; RMG #7576 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.719 + b: 0.0 +- equation: IC3H7(245) + C3H6OOH1-3(260) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #470; RMG #7668 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #471; RMG #9615 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #472; RMG #9616 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: C3H6OOH1-3(260) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #473; RMG #9763 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #474; RMG #9764 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #475; RMG #10007 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #476; RMG #10008 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C3H6OOH1-3(260) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #477; RMG #10155 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #478; RMG #10156 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + CCC[CH]CCC(872) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #479; RMG #11354 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + CCC[CH]CCC(872) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #480; RMG #11460 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + [CH2]CCCCCC(875) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #481; RMG #11705 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + [CH2]CCCCCC(875) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #482; RMG #11853 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2H(249) + C7H15O2(1247) <=> NC3H7O2(248) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #483; RMG #18869 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-3(260) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #484; RMG #18977 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: H(3) + NC3H7O2H(249) <=> H2(4) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #485; RMG #20149 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); H(3), H2(4); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\O;Y_rad] for rate rule [C/H2/Cs/Cs\O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 42.79927 + Ea: 1.723 + b: 3.55 +- equation: O(7) + NC3H7O2H(249) <=> OH(6) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #486; RMG #20152 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); O(7), OH(6); + From training reaction 781 used for C/H2/Cs/Cs\O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 169.0 + Ea: 14.911 + b: 3.43 +- equation: OH(6) + NC3H7O2H(249) <=> H2O(8) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #487; RMG #20161 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); OH(6), H2O(8); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C3H6OOH1-2(259) <=> O2(2) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #488; RMG #20164 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C3H6OOH1-2(259) <=> HO2(9) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #489; RMG #20167 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C3H6OOH1-2(259) + n-heptane(1) <=> NC3H7O2H(249) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #490; RMG #20168 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-2(259) + n-heptane(1) <=> NC3H7O2H(249) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #491; RMG #20169 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-2(259) + n-heptane(1) <=> NC3H7O2H(249) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #492; RMG #20170 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + [CH2]CCCCCC(875) <=> C3H6OOH1-2(259) + n-heptane(1) + note: |- + Reaction index: Chemkin #493; RMG #20171 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-2(259) + PC4H9(328) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #494; RMG #20178 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C3H6OOH1-2(259) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #495; RMG #20187 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C5H11-1(562) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #496; RMG #20195 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C3H6OOH1-2(259) <=> C2H4(22) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #497; RMG #20205 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: C3H6OOH1-2(259) + [CH2]CCCCC(873) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #498; RMG #20212 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C[CH]CCCC(904) <=> NC3H7O2H(249) + C6H12(898) + note: |- + Reaction index: Chemkin #499; RMG #20229 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C5H11-2(563) <=> NC3H7O2H(249) + C5H10-1(565) + note: |- + Reaction index: Chemkin #500; RMG #20275 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C3H6OOH1-2(259) <=> C3H5-A(246) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #501; RMG #20309 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C3H6OOH1-2(259) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-2(335) + note: |- + Reaction index: Chemkin #502; RMG #20336 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + SC4H9(329) <=> NC3H7O2H(249) + C4H8-1(334) + note: |- + Reaction index: Chemkin #503; RMG #20337 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C3H6OOH1-2(259) <=> C3H6(247) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #504; RMG #20367 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #505; RMG #20429 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C[CH]CCCCC(874) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #506; RMG #20430 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #507; RMG #20440 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + CC[CH]CCCC(871) <=> NC3H7O2H(249) + C7H14(1101) + note: |- + Reaction index: Chemkin #508; RMG #20441 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + CCC[CH]CCC(872) <=> NC3H7O2H(249) + C7H14(1160) + note: |- + Reaction index: Chemkin #509; RMG #20476 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + [CH2]CCCCCC(875) <=> NC3H7O2H(249) + C7H14(1099) + note: |- + Reaction index: Chemkin #510; RMG #20484 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #511; RMG #20619 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- data: + - - 11.28 + - 0.07822 + - -0.023 + - 0.002495 + - - 0.1672 + - 0.1418 + - -0.04045 + - 0.003844 + - - -0.03941 + - 0.105 + - -0.02707 + - 0.001321 + - - -0.04396 + - 0.06244 + - -0.01273 + - -0.0008155 + - - -0.025 + - 0.02811 + - -0.002722 + - -0.001563 + - - -0.009721 + - 0.00764 + - 0.00172 + - -0.001168 + equation: HO2(9) + NC3H7(244) <=> NC3H7O2H(249) + note: |- + Reaction index: Chemkin #512; RMG #23013 + PDep reaction: PDepNetwork #43 + Flux pairs: HO2(9), NC3H7O2H(249); NC3H7(244), NC3H7O2H(249); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.2 + - -1.169 + - -0.06384 + - 0.002181 + - - 2.274 + - 0.5251 + - -0.08247 + - -0.004192 + - - 0.2072 + - 0.2618 + - -0.01112 + - -0.0115 + - - -0.07464 + - 0.06652 + - 0.02097 + - -0.007128 + - - -0.05275 + - -0.01203 + - 0.01657 + - 5.548e-05 + - - -0.01866 + - -0.02132 + - 0.004141 + - 0.002591 + equation: H(3) + NC3H7O2(248) <=> HO2(9) + NC3H7(244) + note: |- + Reaction index: Chemkin #513; RMG #23020 + PDep reaction: PDepNetwork #64 + Flux pairs: NC3H7O2(248), NC3H7(244); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.02 + - -1.108 + - -0.07726 + - 0.004053 + - - 1.388 + - 0.5713 + - -0.07886 + - -0.008889 + - - 0.1168 + - 0.2421 + - 0.006333 + - -0.01507 + - - -0.06715 + - 0.04177 + - 0.02775 + - -0.005388 + - - -0.04478 + - -0.02061 + - 0.01407 + - 0.002424 + - - -0.01613 + - -0.02045 + - 0.0008249 + - 0.003097 + equation: H(3) + C3H6OOH1-2(259) <=> HO2(9) + NC3H7(244) + note: |- + Reaction index: Chemkin #514; RMG #23032 + PDep reaction: PDepNetwork #210 + Flux pairs: C3H6OOH1-2(259), NC3H7(244); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.75 + - -1.084 + - -0.08205 + - 0.004767 + - - 1.261 + - 0.5863 + - -0.07508 + - -0.01108 + - - 0.09968 + - 0.2344 + - 0.01295 + - -0.01585 + - - -0.06474 + - 0.03411 + - 0.02933 + - -0.004312 + - - -0.04252 + - -0.02284 + - 0.0128 + - 0.003232 + - - -0.01532 + - -0.02001 + - -0.0002849 + - 0.003131 + equation: H(3) + C3H6OOH1-3(260) <=> HO2(9) + NC3H7(244) + note: |- + Reaction index: Chemkin #515; RMG #23026 + PDep reaction: PDepNetwork #109 + Flux pairs: C3H6OOH1-3(260), NC3H7(244); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.31 + - 0.1861 + - -0.04625 + - 0.003635 + - - 0.09046 + - 0.317 + - -0.07238 + - 0.002996 + - - -0.1248 + - 0.197 + - -0.03289 + - -0.003401 + - - -0.0816 + - 0.08539 + - -0.003118 + - -0.005231 + - - -0.03132 + - 0.0192 + - 0.00756 + - -0.00294 + - - -0.005091 + - -0.005579 + - 0.006254 + - -0.0002072 + equation: H(3) + NC3H7O2(248) <=> NC3H7O2H(249) + note: |- + Reaction index: Chemkin #516; RMG #23019 + PDep reaction: PDepNetwork #64 + Flux pairs: H(3), NC3H7O2H(249); NC3H7O2(248), NC3H7O2H(249); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.26 + - -1.017 + - -0.08393 + - 0.003933 + - - 2.356 + - 0.654 + - -0.0618 + - -0.01473 + - - 0.2291 + - 0.2259 + - 0.03162 + - -0.01577 + - - -0.0549 + - 0.0105 + - 0.03472 + - -0.0006225 + - - -0.03771 + - -0.03316 + - 0.009092 + - 0.005557 + - - -0.01228 + - -0.02002 + - -0.004064 + - 0.003023 + equation: H(3) + C3H6OOH1-2(259) <=> H(3) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #517; RMG #23033 + PDep reaction: PDepNetwork #210 + Flux pairs: C3H6OOH1-2(259), NC3H7O2(248); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.09 + - -0.9959 + - -0.08796 + - 0.004621 + - - 2.163 + - 0.6609 + - -0.05623 + - -0.01668 + - - 0.2177 + - 0.2156 + - 0.03686 + - -0.01554 + - - -0.05124 + - 0.004572 + - 0.03434 + - 0.0007213 + - - -0.03604 + - -0.03363 + - 0.007315 + - 0.005955 + - - -0.01179 + - -0.01903 + - -0.004812 + - 0.002752 + equation: H(3) + C3H6OOH1-3(260) <=> H(3) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #518; RMG #23027 + PDep reaction: PDepNetwork #109 + Flux pairs: C3H6OOH1-3(260), NC3H7O2(248); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 14.05 + - 0.2871 + - -0.07148 + - 0.006726 + - - -0.3631 + - 0.4332 + - -0.08588 + - -0.001696 + - - -0.2201 + - 0.2132 + - -0.01685 + - -0.01084 + - - -0.09178 + - 0.06216 + - 0.01254 + - -0.007159 + - - -0.02344 + - -0.0008969 + - 0.01229 + - -0.001009 + - - 0.001378 + - -0.0134 + - 0.004577 + - 0.001598 + equation: H(3) + C3H6OOH1-3(260) <=> NC3H7O2H(249) + note: |- + Reaction index: Chemkin #519; RMG #23025 + PDep reaction: PDepNetwork #109 + Flux pairs: H(3), NC3H7O2H(249); C3H6OOH1-3(260), NC3H7O2H(249); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.688 + - -0.9515 + - -0.09655 + - 0.005659 + - - 2.82 + - 0.6702 + - -0.04439 + - -0.02066 + - - 0.2264 + - 0.1905 + - 0.04661 + - -0.01441 + - - -0.04918 + - -0.007345 + - 0.03221 + - 0.003516 + - - -0.03365 + - -0.03342 + - 0.003397 + - 0.0064 + - - -0.01115 + - -0.01653 + - -0.006031 + - 0.002007 + equation: H(3) + C3H6OOH1-3(260) <=> H(3) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #520; RMG #23028 + PDep reaction: PDepNetwork #109 + Flux pairs: C3H6OOH1-3(260), C3H6OOH1-2(259); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.48 + - 0.2592 + - -0.06498 + - 0.00596 + - - -0.3201 + - 0.4049 + - -0.08478 + - 0.0002959 + - - -0.2081 + - 0.2113 + - -0.02245 + - -0.008852 + - - -0.09153 + - 0.0684 + - 0.00872 + - -0.007082 + - - -0.02546 + - 0.003477 + - 0.01168 + - -0.001735 + - - 1.645e-05 + - -0.01202 + - 0.005279 + - 0.001161 + equation: H(3) + C3H6OOH1-2(259) <=> NC3H7O2H(249) + note: |- + Reaction index: Chemkin #521; RMG #23031 + PDep reaction: PDepNetwork #210 + Flux pairs: H(3), NC3H7O2H(249); C3H6OOH1-2(259), NC3H7O2H(249); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H6OOH1-2(259) + NC3H7O2H(249) <=> NC3H7O2(248) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #522; RMG #23069 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + NC3H7O2H(249) <=> NC3H7O2(248) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #523; RMG #23071 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + NC3H7O2H(249) <=> C3H6OOH1-2(259) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #524; RMG #23111 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: HO2(9) + NC3H7(244) <=> OH(6) + NC3H7O(325) + note: |- + Reaction index: Chemkin #525; RMG #2034 + Library reaction: CurranPentane + Flux pairs: NC3H7(244), NC3H7O(325); HO2(9), OH(6); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: NC3H7O2(248) + NC3H7O2(248) => O2(2) + NC3H7O(325) + NC3H7O(325) + note: |- + Reaction index: Chemkin #526; RMG #2065 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); NC3H7O2(248), O2(2); NC3H7O2(248), NC3H7O(325); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: NC3H7(244) + NC3H7O2(248) <=> NC3H7O(325) + NC3H7O(325) + note: |- + Reaction index: Chemkin #527; RMG #2075 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); NC3H7(244), NC3H7O(325); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: NC3H7O2H(249) <=> OH(6) + NC3H7O(325) + note: |- + Reaction index: Chemkin #528; RMG #2077 + Library reaction: CurranPentane + Flux pairs: NC3H7O2H(249), OH(6); NC3H7O2H(249), NC3H7O(325); + Ea raised from 177.8 to 181.0 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 1.5e+16 + Ea: 43.265 + b: 0.0 +- equation: CH2O(15) + C2H5(29) <=> NC3H7O(325) + note: |- + Reaction index: Chemkin #529; RMG #2079 + Library reaction: CurranPentane + Flux pairs: CH2O(15), NC3H7O(325); C2H5(29), NC3H7O(325); + rate-constant: + A: 100000000000.0 + Ea: 3.496 + b: 0.0 +- data: + - - 13.17 + - 0.1262 + - -0.02867 + - 0.001674 + - - 0.207 + - 0.2223 + - -0.04768 + - 0.001752 + - - -0.07613 + - 0.1511 + - -0.02626 + - -0.00118 + - - -0.06685 + - 0.07654 + - -0.006978 + - -0.002597 + - - -0.03157 + - 0.02522 + - 0.002592 + - -0.001901 + - - -0.008808 + - 0.00133 + - 0.003894 + - -0.0004587 + equation: O(7) + NC3H7O(325) <=> NC3H7O2(248) + note: |- + Reaction index: Chemkin #530; RMG #23798 + PDep reaction: PDepNetwork #250 + Flux pairs: O(7), NC3H7O2(248); NC3H7O(325), NC3H7O2(248); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.27 + - 1.467 + - -0.01982 + - -0.008818 + - - 0.04614 + - 0.01541 + - 0.009026 + - 0.003888 + - - 0.08726 + - -0.006104 + - -0.003492 + - -0.001434 + - - -0.01432 + - 0.001891 + - 0.001078 + - 0.0004396 + - - -0.03373 + - 0.001706 + - 0.001013 + - 0.0004484 + - - -0.01669 + - 0.0007201 + - 0.0004209 + - 0.0001807 + equation: O(7) + NC3H7(244) <=> NC3H7O(325) + note: |- + Reaction index: Chemkin #531; RMG #23266 + PDep reaction: PDepNetwork #42 + Flux pairs: O(7), NC3H7O(325); NC3H7(244), NC3H7O(325); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- Troe: + A: 0.395 + T1: 4250.0 + T2: 1250000.0 + T3: 164.0 + efficiencies: + Ar: 0.61 + C2H6(38): 4.5 + CH4(18): 3.85 + CO(12): 1.4 + CO2(13): 4.0 + H2(4): 4.0 + H2O(8): 10.0 + He(5): 2.0 + N2: 1.4 + equation: H(3) + CH3(17) (+M) <=> CH4(18) (+M) + high-P-rate-constant: + A: 230000000000000.0 + Ea: 0.144 + b: 0.032 + low-P-rate-constant: + A: 2.7e+35 + Ea: 3.38 + b: -5.345 + note: |- + Reaction index: Chemkin #532; RMG #84 + Library reaction: NOx2018 + Flux pairs: H(3), CH4(18); CH3(17), CH4(18); + Reaction library: 'NOx2018' + type: falloff +- equation: H(3) + CH4(18) <=> H2(4) + CH3(17) + note: |- + Reaction index: Chemkin #533; RMG #85 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); H(3), H2(4); + rate-constant: + A: 4100.0 + Ea: 8.755 + b: 3.156 +- equation: O(7) + CH4(18) <=> OH(6) + CH3(17) + note: |- + Reaction index: Chemkin #534; RMG #86 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); O(7), OH(6); + rate-constant: + A: 440000.0 + Ea: 6.577 + b: 2.5 +- equation: OH(6) + CH4(18) <=> H2O(8) + CH3(17) + note: |- + Reaction index: Chemkin #535; RMG #87 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); OH(6), H2O(8); + rate-constant: + A: 1000000.0 + Ea: 2.506 + b: 2.182 +- equation: HO2(9) + CH4(18) <=> H2O2(10) + CH3(17) + note: |- + Reaction index: Chemkin #536; RMG #88 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); HO2(9), H2O2(10); + rate-constant: + A: 47000.0 + Ea: 21.0 + b: 2.5 +- equation: O2(2) + CH4(18) <=> HO2(9) + CH3(17) + note: |- + Reaction index: Chemkin #537; RMG #89 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); O2(2), HO2(9); + rate-constant: + A: 200000.0 + Ea: 51.714 + b: 2.745 +- equation: CH3(17) + C2H5(29) <=> CH4(18) + C2H4(22) + note: |- + Reaction index: Chemkin #538; RMG #249 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H4(22); CH3(17), CH4(18); + rate-constant: + A: 900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C3H6(247) <=> CH4(18) + C3H5-A(246) + note: |- + Reaction index: Chemkin #539; RMG #1810 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); CH3(17), CH4(18); + rate-constant: + A: 2.21 + Ea: 5.675 + b: 3.5 +- equation: CH4(18) + NC3H7O2(248) <=> CH3(17) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #540; RMG #2050 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); CH4(18), CH3(17); + rate-constant: + A: 11200000000000.0 + Ea: 24.64 + b: 0.0 +- equation: CH3(17) + C4H8O1-3(358) => CH2O(15) + CH4(18) + C3H5-A(246) + note: |- + Reaction index: Chemkin #541; RMG #2349 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); CH3(17), CH4(18); CH3(17), CH2O(15); + rate-constant: + A: 200000000000.0 + Ea: 10.0 + b: 0.0 +- equation: CH3(17) + n-heptane(1) <=> CH4(18) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #542; RMG #4818 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.03212 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + n-heptane(1) <=> CH4(18) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #543; RMG #4819 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + n-heptane(1) <=> CH4(18) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #544; RMG #4820 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.03212 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + n-heptane(1) <=> CH4(18) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #545; RMG #4821 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); n-heptane(1), [CH2]CCCCCC(875); + 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 + rate-constant: + A: 4.0 + Ea: 7.717 + b: 3.57 +- equation: CH3(17) + PC4H9(328) <=> CH4(18) + C4H8-1(334) + note: |- + Reaction index: Chemkin #546; RMG #4823 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + NC3H7(244) <=> CH4(18) + C3H6(247) + note: |- + Reaction index: Chemkin #547; RMG #4828 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CH3(17), CH4(18); + Matched reaction 20 CH3_r1 + C3H7-2 <=> CH4 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1] + family: Disproportionation + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + C5H11-1(562) <=> CH4(18) + C5H10-1(565) + note: |- + Reaction index: Chemkin #548; RMG #4832 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + [CH2]CCCCC(873) <=> CH4(18) + C6H12(898) + note: |- + Reaction index: Chemkin #549; RMG #4841 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + C[CH]CCCC(904) <=> CH4(18) + C6H12(898) + note: |- + Reaction index: Chemkin #550; RMG #4965 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C5H11-2(563) <=> CH4(18) + C5H10-1(565) + note: |- + Reaction index: Chemkin #551; RMG #5591 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + SC4H9(329) <=> CH4(18) + C4H8-2(335) + note: |- + Reaction index: Chemkin #552; RMG #6836 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + SC4H9(329) <=> CH4(18) + C4H8-1(334) + note: |- + Reaction index: Chemkin #553; RMG #6837 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + IC3H7(245) <=> CH4(18) + C3H6(247) + note: |- + Reaction index: Chemkin #554; RMG #7563 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C[CH]CCCCC(874) <=> CH4(18) + C7H14(1101) + note: |- + Reaction index: Chemkin #555; RMG #9586 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + C[CH]CCCCC(874) <=> CH4(18) + C7H14(1099) + note: |- + Reaction index: Chemkin #556; RMG #9587 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + CC[CH]CCCC(871) <=> CH4(18) + C7H14(1160) + note: |- + Reaction index: Chemkin #557; RMG #9978 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + CC[CH]CCCC(871) <=> CH4(18) + C7H14(1101) + note: |- + Reaction index: Chemkin #558; RMG #9979 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + CCC[CH]CCC(872) <=> CH4(18) + C7H14(1160) + note: |- + Reaction index: Chemkin #559; RMG #11334 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 46000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH3(17) + [CH2]CCCCCC(875) <=> CH4(18) + C7H14(1099) + note: |- + Reaction index: Chemkin #560; RMG #11676 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: CH4(18) + C7H15O2(1247) <=> CH3(17) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #561; RMG #18846 + Template reaction: H_Abstraction + Flux pairs: CH4(18), CH3(17); C7H15O2(1247), C7H16O2(1246); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: CH3(17) + NC3H7O2H(249) <=> CH4(18) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #562; RMG #23061 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + NC3H7O2H(249) <=> CH4(18) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #563; RMG #23063 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); NC3H7O2H(249), C3H6OOH1-3(260); + Estimated using average of templates [C/H3/Cs\OneNonDe;C_methyl] + [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.01366016 + Ea: 5.609 + b: 4.22 +- data: + - - 12.53 + - 0.2811 + - -0.05998 + - 0.001949 + - - -0.3961 + - 0.4246 + - -0.07475 + - -0.003689 + - - -0.2055 + - 0.1898 + - -0.01178 + - -0.008282 + - - -0.07749 + - 0.05163 + - 0.008998 + - -0.003777 + - - -0.02734 + - 0.0118 + - 0.004824 + - 6.547e-05 + - - -0.0113 + - 0.004504 + - 0.001062 + - 0.0003411 + equation: OH(6) + C[CH]CC[O](996) <=> C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #564; RMG #24675 + PDep reaction: PDepNetwork #260 + Flux pairs: OH(6), C4H8OOH1-3(363); C[CH]CC[O](996), C4H8OOH1-3(363); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.075 + - -0.7198 + - -0.1509 + - 0.008451 + - - 1.307 + - 0.9398 + - -0.1011 + - -0.02082 + - - -0.2407 + - 0.2826 + - 0.0191 + - -0.01286 + - - -0.1155 + - 0.06214 + - 0.01243 + - 0.001313 + - - -0.02044 + - 0.02848 + - 0.0008098 + - 0.0006799 + - - -0.01243 + - 0.01235 + - 0.002263 + - -0.0008164 + equation: OH(6) + C[CH]CC[O](996) <=> C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #565; RMG #24676 + PDep reaction: PDepNetwork #260 + Flux pairs: OH(6), C4H8OOH1-4(364); C[CH]CC[O](996), C4H8OOH1-4(364); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.754 + - 0.9823 + - -0.1151 + - -0.007827 + - - 0.5337 + - 0.3873 + - 0.04458 + - -0.01004 + - - -0.09122 + - 0.03244 + - 0.01668 + - 0.001995 + - - -0.08274 + - -0.02187 + - 0.0009188 + - 0.001731 + - - -0.04358 + - -0.01299 + - -0.002128 + - 0.0006993 + - - -0.02006 + - -0.002838 + - -0.0009759 + - 0.000217 + equation: C[CH]CC[O](996) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #566; RMG #24621 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), CH2O(15); C[CH]CC[O](996), C3H6(247); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.784 + - 1.945 + - -0.08078 + - 0.002702 + - - -0.7605 + - 0.4201 + - -0.02925 + - -0.00991 + - - -0.2576 + - 0.1269 + - 0.002888 + - -0.002763 + - - -0.06951 + - 0.0112 + - 0.003648 + - 0.0004512 + - - -0.006342 + - -0.01388 + - 0.0004661 + - 0.0007505 + - - 0.005952 + - -0.01091 + - -0.0005496 + - 0.0004025 + equation: C[CH]CC[O](996) <=> C4H8O1-3(358) + note: |- + Reaction index: Chemkin #567; RMG #24625 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -12.7 + - -4.321e-06 + - -2.649e-06 + - -1.242e-06 + - - 14.31 + - 1.678e-06 + - 1.028e-06 + - 4.824e-07 + - - -0.05911 + - 1.445e-07 + - 8.855e-08 + - 4.154e-08 + - - -0.01295 + - 3.376e-09 + - 2.069e-09 + - 9.708e-10 + - - -0.001248 + - 2.84e-09 + - 1.741e-09 + - 8.167e-10 + - - 0.0004679 + - 1.214e-09 + - 7.439e-10 + - 3.49e-10 + equation: O2(2) + C4H8O1-3(358) <=> O2(2) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #568; RMG #15594 + PDep reaction: PDepNetwork #184 + Flux pairs: C4H8O1-3(358), C[CH]CC[O](996); O2(2), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.734 + - 0.9832 + - -0.1138 + - -0.007904 + - - 0.5759 + - 0.3927 + - 0.04412 + - -0.009978 + - - -0.1112 + - 0.02949 + - 0.01695 + - 0.00209 + - - -0.08326 + - -0.02246 + - 0.0008175 + - 0.001738 + - - -0.04306 + - -0.01272 + - -0.002194 + - 0.0006881 + - - -0.02003 + - -0.002629 + - -0.0009716 + - 0.0002064 + equation: C4H8O(1487) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #569; RMG #25524 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), CH2O(15); C4H8O(1487), C3H6(247); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.788 + - 1.938 + - -0.07638 + - 0.001746 + - - -0.7807 + - 0.4391 + - -0.03401 + - -0.009124 + - - -0.2619 + - 0.1282 + - 0.003338 + - -0.002876 + - - -0.0691 + - 0.009638 + - 0.003891 + - 0.0004933 + - - -0.005594 + - -0.01471 + - 0.0004559 + - 0.0007629 + - - 0.00627 + - -0.01114 + - -0.0005596 + - 0.0003953 + equation: C4H8O(1487) <=> C4H8O1-3(358) + note: |- + Reaction index: Chemkin #570; RMG #25473 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.22 + - -4.736e-06 + - -2.903e-06 + - -1.362e-06 + - - 14.63 + - 2.167e-06 + - 1.328e-06 + - 6.23e-07 + - - 0.02045 + - 2.482e-08 + - 1.521e-08 + - 7.136e-09 + - - -0.002466 + - 1.304e-08 + - 7.992e-09 + - 3.749e-09 + - - -0.0003114 + - 3.134e-09 + - 1.921e-09 + - 9.011e-10 + - - 0.0006944 + - 1.139e-09 + - 6.983e-10 + - 3.276e-10 + equation: O2(2) + C4H8O1-3(358) <=> O2(2) + C4H8O(1487) + note: |- + Reaction index: Chemkin #571; RMG #15555 + PDep reaction: PDepNetwork #183 + Flux pairs: C4H8O1-3(358), C4H8O(1487); O2(2), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.94 + - 2.471 + - -0.1085 + - -0.007868 + - - 1.49 + - 0.4224 + - 0.03968 + - -0.01008 + - - 0.08782 + - 0.01761 + - 0.0174 + - 0.001956 + - - -0.05344 + - -0.02858 + - -0.0006197 + - 0.001654 + - - -0.0469 + - -0.01459 + - -0.003147 + - 0.0005513 + - - -0.02812 + - -0.002947 + - -0.001383 + - 0.0001113 + equation: C4H8O(1487) <=> C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #572; RMG #25523 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), C[CH]CC[O](996); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.391 + - 1.264 + - -0.05962 + - -0.005252 + - - -0.9299 + - 0.3375 + - 0.07743 + - 0.004061 + - - -0.4355 + - -0.1015 + - -0.01066 + - 0.003708 + - - -0.06627 + - -0.01208 + - -0.01049 + - -0.002367 + - - -0.007987 + - 0.01038 + - 0.001598 + - -0.0007656 + - - -0.003609 + - 0.002755 + - 0.001915 + - 0.0003864 + equation: C5H10O(1562) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #573; RMG #26424 + PDep reaction: PDepNetwork #279 + Flux pairs: C5H10O(1562), CH2O(15); C5H10O(1562), C4H8-1(334); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.595 + - 2.277 + - -0.05658 + - 0.001078 + - - -2.438 + - 0.6962 + - 0.02599 + - -0.005989 + - - -0.8619 + - 0.06374 + - 0.02651 + - 0.002524 + - - -0.1572 + - -0.04606 + - -0.0008056 + - 0.001115 + - - 0.02763 + - -0.01932 + - -0.003 + - -0.0003277 + - - 0.03167 + - -0.002093 + - -0.0005273 + - -4.31e-05 + equation: C5H10O(1562) <=> C5H10O1-3(594) + note: |- + Reaction index: Chemkin #574; RMG #26362 + PDep reaction: PDepNetwork #279 + Flux pairs: C5H10O(1562), C5H10O1-3(594); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.126 + - 1.499 + - -0.000806 + - -0.0003765 + - - -0.8254 + - 0.001632 + - 0.0009973 + - 0.0004655 + - - -0.2868 + - -0.0002771 + - -0.0001689 + - -7.844e-05 + - - -0.05179 + - -7.362e-05 + - -4.516e-05 + - -2.122e-05 + - - 0.009751 + - 2.515e-07 + - 1.114e-07 + - 1.627e-08 + - - 0.01529 + - 6.098e-06 + - 3.732e-06 + - 1.746e-06 + equation: O(7) + C3H6(247) <=> C3H6O1-2(262) + note: |- + Reaction index: Chemkin #575; RMG #97140 + PDep reaction: PDepNetwork #83 + Flux pairs: O(7), C3H6O1-2(262); C3H6(247), C3H6O1-2(262); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.011 + - 1.299 + - -0.08608 + - -0.01808 + - - 1.695 + - 0.1138 + - 0.05079 + - 0.01066 + - - -0.1061 + - 0.01685 + - 0.005102 + - 3.476e-05 + - - 0.01447 + - 0.001343 + - -0.001502 + - -0.0008655 + - - 0.006151 + - 0.002478 + - -0.0004683 + - -0.0003167 + - - -0.001789 + - 0.0009007 + - -0.0002883 + - 3.933e-05 + equation: '[CH]1CC1(1735) <=> C3H5-A(246)' + note: |- + Reaction index: Chemkin #576; RMG #27000 + PDep reaction: PDepNetwork #280 + Flux pairs: [CH]1CC1(1735), C3H5-A(246); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O2(1445) <=> C7H15O2(1247) + note: |- + Reaction index: Chemkin #577; RMG #13689 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1445), C7H15O2(1247); + Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 46.1 + Ea: 14.53 + b: 3.21 +- equation: H(3) + C7H15O2(1445) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #578; RMG #18765 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1445), C7H16O2(1246); H(3), C7H16O2(1246); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1246) <=> H2(4) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #579; RMG #18773 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H16O2(1246) <=> H2O(8) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #580; RMG #18780 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1246), C7H15O2(1445); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H16O2(1246) <=> OH(6) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #581; RMG #18787 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H15O2(1445) <=> HO2(9) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #582; RMG #18794 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H15O2(1445) <=> O2(2) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #583; RMG #18801 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1445), C7H16O2(1246); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: CH3(17) + C7H16O2(1246) <=> CH4(18) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #584; RMG #18849 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H15O2(1445) <=> C2H4(22) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #585; RMG #18864 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H15O2(1445) <=> NC3H7O2(248) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #586; RMG #18872 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H15O2(1445) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #587; RMG #18927 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H15O2(1445) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #588; RMG #18934 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + C7H15O2(1445) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #589; RMG #18965 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1445) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #590; RMG #18972 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #591; RMG #18980 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C5H11-1(562) + C7H15O2(1445) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #592; RMG #19003 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H15O2(1445) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #593; RMG #19010 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1445) <=> C4H8-2(335) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #594; RMG #19017 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H15O2(1445) <=> C6H12(898) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #595; RMG #19032 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H15O2(1445) <=> C6H12(898) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #596; RMG #19039 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1445) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #597; RMG #19046 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1445) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #598; RMG #19053 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1445) <=> C7H14(1099) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #599; RMG #19068 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1445) <=> C7H14(1099) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #600; RMG #19075 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1445) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #601; RMG #19082 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1246) <=> C7H15O2(1445) + n-heptane(1)' + note: |- + Reaction index: Chemkin #602; RMG #19089 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O2(1445) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #603; RMG #19128 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H15O2(1445) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #604; RMG #20101 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1445) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #605; RMG #20102 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #606; RMG #20622 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1445) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #607; RMG #21621 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1445) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #608; RMG #21622 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H15O2(1445) <=> C3H5-A(246) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #609; RMG #22620 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- Troe: + A: 0.31 + T1: 3000.0 + T2: 9000.0 + T3: 50.0 + efficiencies: + Ar: 0.7 + C2H6(38): 3.0 + CH4(18): 2.0 + CO(12): 1.5 + CO2(13): 2.0 + H2(4): 2.0 + H2O(8): 6.0 + He(5): 0.7 + equation: C3H8(243) (+M) <=> CH3(17) + C2H5(29) (+M) + high-P-rate-constant: + A: 1.29e+37 + Ea: 97.38 + b: -5.84 + low-P-rate-constant: + A: 5.64e+74 + Ea: 98.714 + b: -15.74 + note: |- + Reaction index: Chemkin #610; RMG #1644 + Library reaction: CurranPentane + Flux pairs: C3H8(243), CH3(17); C3H8(243), C2H5(29); + type: falloff +- equation: H(3) + NC3H7(244) <=> C3H8(243) + note: |- + Reaction index: Chemkin #611; RMG #1645 + Library reaction: CurranPentane + Flux pairs: H(3), C3H8(243); NC3H7(244), C3H8(243); + rate-constant: + A: 100000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + IC3H7(245) <=> C3H8(243) + note: |- + Reaction index: Chemkin #612; RMG #1646 + Library reaction: CurranPentane + Flux pairs: H(3), C3H8(243); IC3H7(245), C3H8(243); + rate-constant: + A: 100000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C3H8(243) <=> HO2(9) + IC3H7(245) + note: |- + Reaction index: Chemkin #613; RMG #1647 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); O2(2), HO2(9); + rate-constant: + A: 20000000000000.0 + Ea: 49.64 + b: 0.0 +- equation: O2(2) + C3H8(243) <=> HO2(9) + NC3H7(244) + note: |- + Reaction index: Chemkin #614; RMG #1648 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); O2(2), HO2(9); + rate-constant: + A: 60000000000000.0 + Ea: 52.29 + b: 0.0 +- equation: H(3) + C3H8(243) <=> H2(4) + IC3H7(245) + note: |- + Reaction index: Chemkin #615; RMG #1649 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); H(3), H2(4); + rate-constant: + A: 1300000.0 + Ea: 4.471 + b: 2.4 +- equation: H(3) + C3H8(243) <=> H2(4) + NC3H7(244) + note: |- + Reaction index: Chemkin #616; RMG #1650 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); H(3), H2(4); + rate-constant: + A: 349000.0 + Ea: 6.45 + b: 2.69 +- equation: O(7) + C3H8(243) <=> OH(6) + IC3H7(245) + note: |- + Reaction index: Chemkin #617; RMG #1651 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); O(7), OH(6); + rate-constant: + A: 549000.0 + Ea: 3.14 + b: 2.5 +- equation: O(7) + C3H8(243) <=> OH(6) + NC3H7(244) + note: |- + Reaction index: Chemkin #618; RMG #1652 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); O(7), OH(6); + rate-constant: + A: 3710000.0 + Ea: 5.505 + b: 2.4 +- equation: OH(6) + C3H8(243) <=> H2O(8) + NC3H7(244) + note: |- + Reaction index: Chemkin #619; RMG #1653 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); OH(6), H2O(8); + rate-constant: + A: 10540000000.0 + Ea: 1.586 + b: 0.97 +- equation: OH(6) + C3H8(243) <=> H2O(8) + IC3H7(245) + note: |- + Reaction index: Chemkin #620; RMG #1654 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); OH(6), H2O(8); + rate-constant: + A: 46700000.0 + Ea: -0.035 + b: 1.61 +- equation: HO2(9) + C3H8(243) <=> H2O2(10) + IC3H7(245) + note: |- + Reaction index: Chemkin #621; RMG #1655 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); HO2(9), H2O2(10); + rate-constant: + A: 63.2 + Ea: 13.72 + b: 3.37 +- equation: HO2(9) + C3H8(243) <=> H2O2(10) + NC3H7(244) + note: |- + Reaction index: Chemkin #622; RMG #1656 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); HO2(9), H2O2(10); + rate-constant: + A: 40.8 + Ea: 17.16 + b: 3.59 +- equation: CH3(17) + C3H8(243) <=> CH4(18) + IC3H7(245) + note: |- + Reaction index: Chemkin #623; RMG #1657 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); CH3(17), CH4(18); + rate-constant: + A: 64000.0 + Ea: 7.52 + b: 2.17 +- equation: CH3(17) + C3H8(243) <=> CH4(18) + NC3H7(244) + note: |- + Reaction index: Chemkin #624; RMG #1658 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); CH3(17), CH4(18); + rate-constant: + A: 0.904 + Ea: 7.154 + b: 3.65 +- equation: IC3H7(245) + C3H8(243) <=> NC3H7(244) + C3H8(243) + note: |- + Reaction index: Chemkin #625; RMG #1659 + Library reaction: CurranPentane + Flux pairs: C3H8(243), C3H8(243); IC3H7(245), NC3H7(244); + rate-constant: + A: 30000000000.0 + Ea: 12.9 + b: 0.0 +- equation: C3H5-A(246) + C3H8(243) <=> C3H6(247) + NC3H7(244) + note: |- + Reaction index: Chemkin #626; RMG #1664 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); C3H5-A(246), C3H6(247); + rate-constant: + A: 794000000000.0 + Ea: 20.5 + b: 0.0 +- equation: C3H5-A(246) + C3H8(243) <=> C3H6(247) + IC3H7(245) + note: |- + Reaction index: Chemkin #627; RMG #1665 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); C3H5-A(246), C3H6(247); + rate-constant: + A: 794000000000.0 + Ea: 16.2 + b: 0.0 +- equation: NC3H7O2(248) + C3H8(243) <=> NC3H7(244) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #628; RMG #1672 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); C3H8(243), NC3H7(244); + rate-constant: + A: 17000000000000.0 + Ea: 20.46 + b: 0.0 +- equation: NC3H7O2(248) + C3H8(243) <=> IC3H7(245) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #629; RMG #1673 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); C3H8(243), IC3H7(245); + rate-constant: + A: 2000000000000.0 + Ea: 17.0 + b: 0.0 +- equation: NC3H7(244) + n-heptane(1) <=> C3H8(243) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #630; RMG #4568 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: NC3H7(244) + n-heptane(1) <=> C3H8(243) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #631; RMG #4569 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7(244) + n-heptane(1) <=> C3H8(243) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #632; RMG #4570 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: NC3H7(244) + n-heptane(1) <=> C3H8(243) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #633; RMG #4571 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: NC3H7(244) + PC4H9(328) <=> C3H8(243) + C4H8-1(334) + note: |- + Reaction index: Chemkin #634; RMG #4575 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + NC3H7(244) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #635; RMG #4581 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C5H11-1(562) <=> C3H8(243) + C5H10-1(565) + note: |- + Reaction index: Chemkin #636; RMG #4643 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + NC3H7(244) <=> C2H4(22) + C3H8(243) + note: |- + Reaction index: Chemkin #637; RMG #4689 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); NC3H7(244), C3H8(243); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: NC3H7(244) + [CH2]CCCCC(873) <=> C3H8(243) + C6H12(898) + note: |- + Reaction index: Chemkin #638; RMG #4779 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C[CH]CCCC(904) <=> C3H8(243) + C6H12(898) + note: |- + Reaction index: Chemkin #639; RMG #4924 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C5H11-2(563) <=> C3H8(243) + C5H10-1(565) + note: |- + Reaction index: Chemkin #640; RMG #5553 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + SC4H9(329) <=> C3H8(243) + C4H8-2(335) + note: |- + Reaction index: Chemkin #641; RMG #6802 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + SC4H9(329) <=> C3H8(243) + C4H8-1(334) + note: |- + Reaction index: Chemkin #642; RMG #6803 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + n-heptane(1) <=> C3H8(243) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #643; RMG #7525 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: IC3H7(245) + n-heptane(1) <=> C3H8(243) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #644; RMG #7526 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: IC3H7(245) + n-heptane(1) <=> C3H8(243) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #645; RMG #7527 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C3H8(243) + [CH2]CCCCCC(875) <=> IC3H7(245) + n-heptane(1) + note: |- + Reaction index: Chemkin #646; RMG #7528 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- equation: IC3H7(245) + PC4H9(328) <=> C3H8(243) + C4H8-1(334) + note: |- + Reaction index: Chemkin #647; RMG #7531 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: IC3H7(245) + NC3H7(244) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #648; RMG #7537 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); NC3H7(244), C3H8(243); + Matched reaction 27 C3H7-2 + C3H7 <=> C3H8 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-2R!H-R_2R!H->C_4R->C] + family: Disproportionation + rate-constant: + A: 51300000000000.0 + Ea: 0.0 + b: -0.35 +- duplicate: true + equation: IC3H7(245) + NC3H7(244) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #649; RMG #7538 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); IC3H7(245), C3H8(243); + Matched reaction 27 C3H7-2 + C3H7 <=> C3H8 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C] + family: Disproportionation + rate-constant: + A: 51300000000000.0 + Ea: 0.0 + b: -0.35 +- equation: IC3H7(245) + C5H11-1(562) <=> C3H8(243) + C5H10-1(565) + note: |- + Reaction index: Chemkin #650; RMG #7544 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + IC3H7(245) <=> C2H4(22) + C3H8(243) + note: |- + Reaction index: Chemkin #651; RMG #7552 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); IC3H7(245), C3H8(243); + Matched reaction 9 C2H5 + C3H7 <=> C3H8 + C2H4 in Disproportionation/training + This reaction matched rate rule [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] + family: Disproportionation + rate-constant: + A: 633000000000000.0 + Ea: 0.0 + b: -0.7 +- equation: IC3H7(245) + [CH2]CCCCC(873) <=> C3H8(243) + C6H12(898) + note: |- + Reaction index: Chemkin #652; RMG #7556 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C[CH]CCCC(904) <=> C3H8(243) + C6H12(898) + note: |- + Reaction index: Chemkin #653; RMG #7568 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C5H11-2(563) <=> C3H8(243) + C5H10-1(565) + note: |- + Reaction index: Chemkin #654; RMG #7604 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + SC4H9(329) <=> C3H8(243) + C4H8-2(335) + note: |- + Reaction index: Chemkin #655; RMG #7652 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + SC4H9(329) <=> C3H8(243) + C4H8-1(334) + note: |- + Reaction index: Chemkin #656; RMG #7653 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + IC3H7(245) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #657; RMG #7675 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C[CH]CCCCC(874) <=> C3H8(243) + C7H14(1101) + note: |- + Reaction index: Chemkin #658; RMG #9546 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C[CH]CCCCC(874) <=> C3H8(243) + C7H14(1099) + note: |- + Reaction index: Chemkin #659; RMG #9547 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C[CH]CCCCC(874) <=> C3H8(243) + C7H14(1101) + note: |- + Reaction index: Chemkin #660; RMG #9774 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C[CH]CCCCC(874) <=> C3H8(243) + C7H14(1099) + note: |- + Reaction index: Chemkin #661; RMG #9775 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + CC[CH]CCCC(871) <=> C3H8(243) + C7H14(1160) + note: |- + Reaction index: Chemkin #662; RMG #9938 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + CC[CH]CCCC(871) <=> C3H8(243) + C7H14(1101) + note: |- + Reaction index: Chemkin #663; RMG #9939 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + CC[CH]CCCC(871) <=> C3H8(243) + C7H14(1160) + note: |- + Reaction index: Chemkin #664; RMG #10166 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + CC[CH]CCCC(871) <=> C3H8(243) + C7H14(1101) + note: |- + Reaction index: Chemkin #665; RMG #10167 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + CCC[CH]CCC(872) <=> C3H8(243) + C7H14(1160) + note: |- + Reaction index: Chemkin #666; RMG #11306 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + CCC[CH]CCC(872) <=> C3H8(243) + C7H14(1160) + note: |- + Reaction index: Chemkin #667; RMG #11468 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + [CH2]CCCCCC(875) <=> C3H8(243) + C7H14(1099) + note: |- + Reaction index: Chemkin #668; RMG #11636 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + [CH2]CCCCCC(875) <=> C3H8(243) + C7H14(1099) + note: |- + Reaction index: Chemkin #669; RMG #11864 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #670; RMG #18814 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #671; RMG #18817 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #672; RMG #18985 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1246), C7H15O2(1247); + From training reaction 451 used for ROOH_sec;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_sec;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: IC3H7(245) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #673; RMG #18988 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + NC3H7O2H(249) <=> C3H6OOH1-2(259) + C3H8(243) + note: |- + Reaction index: Chemkin #674; RMG #23047 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-3(260) + C3H8(243) <=> NC3H7(244) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #675; RMG #23049 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), NC3H7(244); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C3H6OOH1-2(259) + C3H8(243) <=> IC3H7(245) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #676; RMG #23113 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00173 + Ea: 7.5 + b: 4.34 +- equation: C3H6OOH1-3(260) + C3H8(243) <=> IC3H7(245) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #677; RMG #23115 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- duplicate: true + equation: IC3H7(245) + NC3H7(244) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #678; RMG #27905 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H8(243); NC3H7(244), C3H6(247); + Matched reaction 27 C3H7-2 + C3H7 <=> C3H8 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C] + family: Disproportionation + rate-constant: + A: 51300000000000.0 + Ea: 0.0 + b: -0.35 +- duplicate: true + equation: IC3H7(245) + NC3H7(244) <=> C3H6(247) + C3H8(243) + note: |- + Reaction index: Chemkin #679; RMG #27906 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H8(243); IC3H7(245), C3H6(247); + Matched reaction 27 C3H7-2 + C3H7 <=> C3H8 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-2R!H-R_2R!H->C_4R->C] + family: Disproportionation + rate-constant: + A: 51300000000000.0 + Ea: 0.0 + b: -0.35 +- equation: O2(2) + C5H10OOH1-4(585) <=> C5H11O4(601) + note: |- + Reaction index: Chemkin #680; RMG #3553 + Library reaction: CurranPentane + Flux pairs: O2(2), C5H11O4(601); C5H10OOH1-4(585), C5H11O4(601); + Ea raised from -2.2 to 0 kJ/mol. + rate-constant: + A: 156900000000000.0 + Ea: 0.0 + b: -0.816 +- equation: H(3) + C4H71-3(336) <=> C4H8-1(334) + note: |- + Reaction index: Chemkin #681; RMG #2142 + Library reaction: CurranPentane + Flux pairs: H(3), C4H8-1(334); C4H71-3(336), C4H8-1(334); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C4H8-1(334) <=> HO2(9) + C4H71-3(336) + note: |- + Reaction index: Chemkin #682; RMG #2143 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); O2(2), HO2(9); + rate-constant: + A: 20000000000000.0 + Ea: 37.19 + b: 0.0 +- equation: O(7) + C4H8-1(334) <=> OH(6) + C4H71-3(336) + note: |- + Reaction index: Chemkin #683; RMG #2144 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); O(7), OH(6); + rate-constant: + A: 175000000000.0 + Ea: 5.884 + b: 0.7 +- equation: O(7) + C4H8-2(335) <=> OH(6) + C4H71-3(336) + note: |- + Reaction index: Chemkin #684; RMG #2145 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); O(7), OH(6); + rate-constant: + A: 219000000000.0 + Ea: 7.55 + b: 0.81 +- equation: H(3) + C4H8-1(334) <=> H2(4) + C4H71-3(336) + note: |- + Reaction index: Chemkin #685; RMG #2146 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); H(3), H2(4); + rate-constant: + A: 173000.0 + Ea: 2.492 + b: 2.5 +- equation: OH(6) + C4H8-1(334) <=> H2O(8) + C4H71-3(336) + note: |- + Reaction index: Chemkin #686; RMG #2150 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); OH(6), H2O(8); + rate-constant: + A: 66.9 + Ea: -2.802 + b: 3.475 +- equation: CH3(17) + C4H8-1(334) <=> CH4(18) + C4H71-3(336) + note: |- + Reaction index: Chemkin #687; RMG #2152 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); CH3(17), CH4(18); + rate-constant: + A: 2.21 + Ea: 5.675 + b: 3.5 +- equation: HO2(9) + C4H8-1(334) <=> H2O2(10) + C4H71-3(336) + note: |- + Reaction index: Chemkin #688; RMG #2154 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); HO2(9), H2O2(10); + rate-constant: + A: 27000.0 + Ea: 5.884 + b: 0.7 +- equation: C3H5-A(246) + C4H8-1(334) <=> C3H6(247) + C4H71-3(336) + note: |- + Reaction index: Chemkin #689; RMG #2161 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); C3H5-A(246), C3H6(247); + rate-constant: + A: 79000000000.0 + Ea: 12.4 + b: 0.0 +- equation: NC3H7O2(248) + C4H8-1(334) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #690; RMG #2164 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); NC3H7O2(248), NC3H7O2H(249); + rate-constant: + A: 1400000000000.0 + Ea: 14.9 + b: 0.0 +- equation: H(3) + C4H71-3(336) <=> C4H8-2(335) + note: |- + Reaction index: Chemkin #691; RMG #2169 + Library reaction: CurranPentane + Flux pairs: H(3), C4H8-2(335); C4H71-3(336), C4H8-2(335); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C4H8-2(335) <=> HO2(9) + C4H71-3(336) + note: |- + Reaction index: Chemkin #692; RMG #2170 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); O2(2), HO2(9); + rate-constant: + A: 40000000000000.0 + Ea: 39.39 + b: 0.0 +- equation: H(3) + C4H8-2(335) <=> H2(4) + C4H71-3(336) + note: |- + Reaction index: Chemkin #693; RMG #2171 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); H(3), H2(4); + rate-constant: + A: 44400.0 + Ea: 4.414 + b: 2.81 +- equation: OH(6) + C4H8-2(335) <=> H2O(8) + C4H71-3(336) + note: |- + Reaction index: Chemkin #694; RMG #2172 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); OH(6), H2O(8); + rate-constant: + A: 510000000.0 + Ea: 1.25 + b: 1.4 +- equation: CH3(17) + C4H8-2(335) <=> CH4(18) + C4H71-3(336) + note: |- + Reaction index: Chemkin #695; RMG #2173 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); CH3(17), CH4(18); + rate-constant: + A: 7.14 + Ea: 7.642 + b: 3.57 +- equation: HO2(9) + C4H8-2(335) <=> H2O2(10) + C4H71-3(336) + note: |- + Reaction index: Chemkin #696; RMG #2174 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); HO2(9), H2O2(10); + rate-constant: + A: 59400.0 + Ea: 16.14 + b: 2.57 +- equation: NC3H7O2(248) + C4H8-2(335) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #697; RMG #2178 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); NC3H7O2(248), NC3H7O2H(249); + rate-constant: + A: 3200000000000.0 + Ea: 14.9 + b: 0.0 +- equation: C2H5(29) + C4H71-3(336) <=> C2H4(22) + C4H8-1(334) + note: |- + Reaction index: Chemkin #698; RMG #2196 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), C4H8-1(334); C2H5(29), C2H4(22); + rate-constant: + A: 2590000000000.0 + Ea: -0.131 + b: 0.0 +- equation: NC3H7(244) + C4H8-1(334) <=> C3H8(243) + C4H71-3(336) + note: |- + Reaction index: Chemkin #699; RMG #7019 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: NC3H7(244) + C4H71-3(336) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #700; RMG #7196 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-1(334); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C4H71-3(336) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #701; RMG #7200 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-1(334); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + PC4H9(328) <=> C4H8-1(334) + C4H8-1(334) + note: |- + Reaction index: Chemkin #702; RMG #7257 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-1(334); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + SC4H9(329) <=> C4H8-1(334) + C4H8-1(334) + note: |- + Reaction index: Chemkin #703; RMG #7258 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C4H8-1(334) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #704; RMG #7493 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C3H8(243) + C4H71-3(336) <=> IC3H7(245) + C4H8-1(334) + note: |- + Reaction index: Chemkin #705; RMG #7662 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C4H71-3(336), C4H8-1(334); + Matched reaction 914 C4H7-4 + C3H8 <=> C4H8-4 + C3H7 in H_Abstraction/training + This reaction matched rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/Cs\H3/Cs\H3] + family: H_Abstraction + rate-constant: + A: 0.01476 + Ea: 18.0 + b: 4.34 +- equation: C4H71-3(336) + C5H11-1(562) <=> C4H8-1(334) + C5H10-1(565) + note: |- + Reaction index: Chemkin #706; RMG #8322 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C5H10-1(565); C5H11-1(562), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C5H11-2(563) <=> C4H8-1(334) + C5H10-1(565) + note: |- + Reaction index: Chemkin #707; RMG #8323 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C4H8-2(335) <=> C3H8(243) + C4H71-3(336) + note: |- + Reaction index: Chemkin #708; RMG #8456 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C2H5(29) + C4H71-3(336) <=> C2H4(22) + C4H8-2(335) + note: |- + Reaction index: Chemkin #709; RMG #8491 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.103 + b: -0.35 +- equation: NC3H7(244) + C4H71-3(336) <=> C3H6(247) + C4H8-2(335) + note: |- + Reaction index: Chemkin #710; RMG #8544 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C4H71-3(336) <=> C3H6(247) + C4H8-2(335) + note: |- + Reaction index: Chemkin #711; RMG #8546 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C4H71-3(336) + SC4H9(329) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #712; RMG #8576 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.112 + b: -0.55 +- equation: C4H71-3(336) + PC4H9(328) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #713; RMG #8580 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-2(335); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C4H71-3(336) + SC4H9(329) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #714; RMG #8582 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C4H8-2(335) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #715; RMG #8591 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C3H8(243) + C4H71-3(336) <=> IC3H7(245) + C4H8-2(335) + note: |- + Reaction index: Chemkin #716; RMG #8596 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C4H71-3(336), C4H8-2(335); + From training reaction 913 used for C/H2/Cs\H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.0292 + Ea: 16.6 + b: 4.34 +- equation: C4H71-3(336) + C5H11-1(562) <=> C4H8-2(335) + C5H10-1(565) + note: |- + Reaction index: Chemkin #717; RMG #8612 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C5H11-2(563) <=> C4H8-2(335) + C5H10-1(565) + note: |- + Reaction index: Chemkin #718; RMG #8614 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + SC4H9(329) <=> C4H8-2(335) + C4H8-2(335) + note: |- + Reaction index: Chemkin #719; RMG #8617 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + [CH2]CCCCC(873) <=> C4H8-1(334) + C6H12(898) + note: |- + Reaction index: Chemkin #720; RMG #9277 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C6H12(898); [CH2]CCCCC(873), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.1 + b: -0.55 +- equation: C4H71-3(336) + C[CH]CCCC(904) <=> C4H8-1(334) + C6H12(898) + note: |- + Reaction index: Chemkin #721; RMG #9278 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + [CH2]CCCCC(873) <=> C4H8-2(335) + C6H12(898) + note: |- + Reaction index: Chemkin #722; RMG #9361 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C6H12(898); [CH2]CCCCC(873), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C[CH]CCCC(904) <=> C4H8-2(335) + C6H12(898) + note: |- + Reaction index: Chemkin #723; RMG #9362 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C[CH]CCCCC(874) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #724; RMG #9759 + Template reaction: H_Abstraction + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C[CH]CCCCC(874) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #725; RMG #9821 + Template reaction: H_Abstraction + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C4H8-1(334) + CC[CH]CCCC(871) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #726; RMG #10151 + Template reaction: H_Abstraction + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + CC[CH]CCCC(871) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #727; RMG #10213 + Template reaction: H_Abstraction + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C4H71-3(336) + [CH2]CCCCCC(875) <=> C4H8-1(334) + C7H14(1099) + note: |- + Reaction index: Chemkin #728; RMG #11042 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1099); [CH2]CCCCCC(875), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.1 + b: -0.55 +- equation: C4H71-3(336) + C[CH]CCCCC(874) <=> C4H8-1(334) + C7H14(1099) + note: |- + Reaction index: Chemkin #729; RMG #11043 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + [CH2]CCCCCC(875) <=> C4H8-2(335) + C7H14(1099) + note: |- + Reaction index: Chemkin #730; RMG #11133 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1099); [CH2]CCCCCC(875), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C[CH]CCCCC(874) <=> C4H8-2(335) + C7H14(1099) + note: |- + Reaction index: Chemkin #731; RMG #11134 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + CCC[CH]CCC(872) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #732; RMG #11456 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + CCC[CH]CCC(872) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #733; RMG #11500 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C4H8-1(334) + [CH2]CCCCCC(875) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #734; RMG #11849 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C4H8-2(335) + [CH2]CCCCCC(875) <=> C4H71-3(336) + n-heptane(1) + note: |- + Reaction index: Chemkin #735; RMG #11911 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C4H8-1(334) + C7H15O2(1247) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #736; RMG #13971 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1247), C7H16O2(1246); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: C4H8-2(335) + C7H15O2(1247) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #737; RMG #14034 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1247), C7H16O2(1246); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H\Cs;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00346998 + Ea: 9.78 + b: 4.65 +- equation: C4H71-3(336) + CCC[CH]CCC(872) <=> C4H8-1(334) + C7H14(1160) + note: |- + Reaction index: Chemkin #738; RMG #19580 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1160); CCC[CH]CCC(872), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.096 + b: -0.55 +- equation: C4H71-3(336) + CC[CH]CCCC(871) <=> C4H8-1(334) + C7H14(1160) + note: |- + Reaction index: Chemkin #739; RMG #19581 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.096 + b: -0.55 +- equation: C4H71-3(336) + CCC[CH]CCC(872) <=> C4H8-2(335) + C7H14(1160) + note: |- + Reaction index: Chemkin #740; RMG #19671 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1160); CCC[CH]CCC(872), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + CC[CH]CCCC(871) <=> C4H8-2(335) + C7H14(1160) + note: |- + Reaction index: Chemkin #741; RMG #19672 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C4H8-1(334) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #742; RMG #20351 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C3H6OOH1-2(259) + C4H8-2(335) <=> NC3H7O2H(249) + C4H71-3(336) + note: |- + Reaction index: Chemkin #743; RMG #20401 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: NC3H7(244) + C4H71-3(336) <=> C7H14(1101) + note: |- + Reaction index: Chemkin #744; RMG #20743 + Template reaction: R_Recombination + Flux pairs: C4H71-3(336), C7H14(1101); NC3H7(244), C7H14(1101); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R + rate-constant: + A: 34812900000000.0 + Ea: 0.0 + b: -0.158 +- equation: C4H71-3(336) + C[CH]CCCCC(874) <=> C4H8-1(334) + C7H14(1101) + note: |- + Reaction index: Chemkin #745; RMG #21100 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1101); C[CH]CCCCC(874), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + CC[CH]CCCC(871) <=> C4H8-1(334) + C7H14(1101) + note: |- + Reaction index: Chemkin #746; RMG #21101 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C[CH]CCCCC(874) <=> C4H8-2(335) + C7H14(1101) + note: |- + Reaction index: Chemkin #747; RMG #21191 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C7H14(1101); C[CH]CCCCC(874), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + CC[CH]CCCC(871) <=> C4H8-2(335) + C7H14(1101) + note: |- + Reaction index: Chemkin #748; RMG #21192 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C4H71-3(336) <=> C3H5-A(246) + C4H8-2(335) + note: |- + Reaction index: Chemkin #749; RMG #22151 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C4H71-3(336), C4H8-2(335); + From training reaction 3027 used for C/H3/Cd\H_Cd\H2;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.00435 + Ea: 13.6 + b: 4.34 +- equation: C4H8-1(334) + C7H15O2(1445) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #750; RMG #27326 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1445) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #751; RMG #27394 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- duplicate: true + equation: C4H71-3(336) + SC4H9(329) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #752; RMG #28625 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.112 + b: -0.55 +- duplicate: true + equation: C4H71-3(336) + SC4H9(329) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #753; RMG #28641 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C4H8-1(334) <=> C4H71-3(336) + C4H8-2(335) + note: |- + Reaction index: Chemkin #754; RMG #28677 + Template reaction: H_Abstraction + Flux pairs: C4H71-3(336), C4H8-2(335); C4H8-1(334), C4H71-3(336); + From training reaction 1042 used for C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00904 + Ea: 11.2 + b: 4.34 +- equation: OH(6) + C4H8O1-4(359) => H2O(8) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #755; RMG #2350 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); OH(6), H2O(8); OH(6), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C4H8O1-4(359) => H2(4) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #756; RMG #2351 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); H(3), H2(4); H(3), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C4H8O1-4(359) => OH(6) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #757; RMG #2352 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); O(7), OH(6); O(7), CH2O(15); + rate-constant: + A: 5000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C4H8O1-4(359) => H2O2(10) + CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #758; RMG #2353 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); HO2(9), H2O2(10); HO2(9), CH2O(15); + rate-constant: + A: 10000000000000.0 + Ea: 15.0 + b: 0.0 +- equation: CH3(17) + C4H8O1-4(359) => CH2O(15) + CH4(18) + C3H5-A(246) + note: |- + Reaction index: Chemkin #759; RMG #2355 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); CH3(17), CH4(18); CH3(17), CH2O(15); + rate-constant: + A: 200000000000.0 + Ea: 10.0 + b: 0.0 +- equation: C4H8OOH1-4(364) <=> OH(6) + C4H8O1-4(359) + note: |- + Reaction index: Chemkin #760; RMG #2444 + Library reaction: CurranPentane + Flux pairs: C4H8OOH1-4(364), OH(6); C4H8OOH1-4(364), C4H8O1-4(359); + rate-constant: + A: 172000000.0 + Ea: 11.1 + b: 0.76 +- equation: HO2(9) + CC[CH]CCCC(871) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #761; RMG #9917 + Template reaction: R_Recombination + Flux pairs: CC[CH]CCCC(871), C7H16O2(1255); HO2(9), C7H16O2(1255); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + rate-constant: + A: 60847400000000.0 + Ea: 0.0 + b: -0.429 +- equation: H(3) + C7H15O2(1256) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #762; RMG #14241 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1256), C7H16O2(1255); H(3), C7H16O2(1255); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + C7H16O2(1255) <=> H2(4) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #763; RMG #14242 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_sec;Y_rad] for rate rule [ROOH_sec;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + C7H16O2(1255) <=> OH(6) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #764; RMG #14243 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_sec;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + C7H16O2(1255) <=> H2O(8) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #765; RMG #14260 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_sec;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + C7H15O2(1256) <=> O2(2) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #766; RMG #14261 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); HO2(9), O2(2); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. + rate-constant: + A: 120000000000.0 + Ea: -1.95 + b: 0.0 +- equation: H2O2(10) + C7H15O2(1256) <=> HO2(9) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #767; RMG #14269 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: CC[CH]CCCC(871) + C7H16O2(1255) <=> C7H15O2(1256) + n-heptane(1) + note: |- + Reaction index: Chemkin #768; RMG #14270 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H16O2(1255) <=> C7H15O2(1256) + n-heptane(1) + note: |- + Reaction index: Chemkin #769; RMG #14271 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CCCCC(874) + C7H16O2(1255) <=> C7H15O2(1256) + n-heptane(1) + note: |- + Reaction index: Chemkin #770; RMG #14272 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1255) <=> C7H15O2(1256) + n-heptane(1)' + note: |- + Reaction index: Chemkin #771; RMG #14273 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1256) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #772; RMG #14281 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H15O2(1256) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #773; RMG #14292 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + C7H15O2(1256) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #774; RMG #14302 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H15O2(1256) <=> C2H4(22) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #775; RMG #14314 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: '[CH2]CCCCC(873) + C7H15O2(1256) <=> C6H12(898) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #776; RMG #14323 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCC(904) + C7H15O2(1256) <=> C6H12(898) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #777; RMG #14346 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1256) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #778; RMG #14409 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.268 + b: 0.0 +- equation: C3H5-A(246) + C7H16O2(1255) <=> C3H6(247) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #779; RMG #14459 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_sec;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: SC4H9(329) + C7H15O2(1256) <=> C4H8-2(335) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #780; RMG #14488 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + C7H15O2(1256) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #781; RMG #14489 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.297 + b: 0.0 +- equation: C4H8-1(334) + C7H15O2(1256) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #782; RMG #14513 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: IC3H7(245) + C7H15O2(1256) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #783; RMG #14528 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.111 + b: 0.0 +- equation: C4H8-2(335) + C7H15O2(1256) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #784; RMG #14576 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H\Cs;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00346998 + Ea: 9.78 + b: 4.65 +- equation: C[CH]CCCCC(874) + C7H15O2(1256) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #785; RMG #14610 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCCC(874) + C7H15O2(1256) <=> C7H14(1099) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #786; RMG #14611 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1256) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #787; RMG #14624 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1256) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #788; RMG #14625 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CCC[CH]CCC(872) + C7H15O2(1256) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #789; RMG #14672 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1256) <=> C7H14(1099) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #790; RMG #14683 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1247) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #791; RMG #19133 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_sec;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1445) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #792; RMG #19136 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C7H15O2(1256) <=> NC3H7O2(248) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #793; RMG #23156 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #794; RMG #23157 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #795; RMG #23159 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH4(18) + C7H15O2(1256) <=> CH3(17) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #796; RMG #23817 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); CH4(18), CH3(17); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: IC3H7(245) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #797; RMG #27927 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); IC3H7(245), C3H8(243); + From training reaction 451 used for ROOH_sec;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_sec;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #798; RMG #27928 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1465) <=> C7H15O2(1256) + note: |- + Reaction index: Chemkin #799; RMG #14232 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1465), C7H15O2(1256); + Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 46.1 + Ea: 14.53 + b: 3.21 +- equation: H(3) + C7H15O2(1465) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #800; RMG #30200 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1465), C7H16O2(1255); H(3), C7H16O2(1255); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1255) <=> H2(4) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #801; RMG #30207 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H16O2(1255) <=> H2O(8) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #802; RMG #30214 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1255), C7H15O2(1465); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H16O2(1255) <=> OH(6) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #803; RMG #30221 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H15O2(1465) <=> HO2(9) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #804; RMG #30228 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H15O2(1465) <=> O2(2) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #805; RMG #30235 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1465), C7H16O2(1255); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #806; RMG #30250 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H16O2(1255) <=> CH4(18) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #807; RMG #30281 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H15O2(1465) <=> C2H4(22) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #808; RMG #30296 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H15O2(1465) <=> NC3H7O2(248) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #809; RMG #30303 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H15O2(1465) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #810; RMG #30358 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H15O2(1465) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #811; RMG #30365 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + C7H15O2(1465) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #812; RMG #30396 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1465) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #813; RMG #30403 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #814; RMG #30410 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #815; RMG #30417 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H15O2(1465) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #816; RMG #30432 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H15O2(1465) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #817; RMG #30439 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1465) <=> C4H8-2(335) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #818; RMG #30446 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H15O2(1465) <=> C6H12(898) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #819; RMG #30461 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H15O2(1465) <=> C6H12(898) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #820; RMG #30468 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1465) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #821; RMG #30475 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1465) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #822; RMG #30482 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1465) <=> C7H14(1099) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #823; RMG #30497 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1465) <=> C7H14(1099) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #824; RMG #30504 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) + C7H16O2(1255) <=> C7H15O2(1465) + n-heptane(1) + note: |- + Reaction index: Chemkin #825; RMG #30511 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1255) <=> C7H15O2(1465) + n-heptane(1)' + note: |- + Reaction index: Chemkin #826; RMG #30518 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O2(1465) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #827; RMG #30557 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1465) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #828; RMG #30564 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H15O2(1465) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #829; RMG #30627 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1465) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #830; RMG #30634 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #831; RMG #30641 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1465) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #832; RMG #30648 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1465) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #833; RMG #30655 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H15O2(1465) <=> C3H5-A(246) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #834; RMG #30678 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C7H15O2(1445) + C7H16O2(1255) <=> C7H15O2(1465) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #835; RMG #30749 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H15O2(1465) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #836; RMG #30780 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1465) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #837; RMG #30787 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H15O2(1465), C7H16O2(1255); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: H(3) + CH3CH2OOH(63) <=> H2(4) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #838; RMG #511 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); H(3), H2(4); + rate-constant: + A: 43000000000.0 + Ea: 1.86 + b: 0.0 +- equation: O(7) + CH3CH2OOH(63) <=> OH(6) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #839; RMG #514 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); O(7), OH(6); + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + CH3CH2OOH(63) <=> H2O(8) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #840; RMG #516 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); OH(6), H2O(8); + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + CH3CH2OOH(63) <=> H2O2(10) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #841; RMG #517 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); HO2(9), H2O2(10); + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: HO2(9) + CH3CH2OO(41) <=> O2(2) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #842; RMG #525 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); HO2(9), O2(2); + rate-constant: + A: 360000000000.0 + Ea: -1.267 + b: 0.0 +- equation: CH4(18) + CH3CH2OO(41) <=> CH3(17) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #843; RMG #528 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); CH4(18), CH3(17); + rate-constant: + A: 12.0 + Ea: 21.3 + b: 3.69 +- equation: CH3CH2OO(41) + C3H8(243) <=> CH3CH2OOH(63) + NC3H7(244) + note: |- + Reaction index: Chemkin #844; RMG #1670 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); CH3CH2OO(41), CH3CH2OOH(63); + rate-constant: + A: 1.386 + Ea: 18.28 + b: 3.97 +- equation: CH3CH2OO(41) + C3H8(243) <=> CH3CH2OOH(63) + IC3H7(245) + note: |- + Reaction index: Chemkin #845; RMG #1671 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); CH3CH2OO(41), CH3CH2OOH(63); + rate-constant: + A: 10.19 + Ea: 14.81 + b: 3.58 +- equation: CH3CH2OO(41) + C3H6(247) <=> CH3CH2OOH(63) + C3H5-A(246) + note: |- + Reaction index: Chemkin #846; RMG #1816 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); CH3CH2OO(41), CH3CH2OOH(63); + rate-constant: + A: 0.0768 + Ea: 13.547 + b: 4.403 +- equation: CH3CH2OO(41) + C4H8-1(334) <=> CH3CH2OOH(63) + C4H71-3(336) + note: |- + Reaction index: Chemkin #847; RMG #2163 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); CH3CH2OO(41), CH3CH2OOH(63); + rate-constant: + A: 1400000000000.0 + Ea: 14.9 + b: 0.0 +- equation: CH3CH2OO(41) + C4H8-2(335) <=> CH3CH2OOH(63) + C4H71-3(336) + note: |- + Reaction index: Chemkin #848; RMG #2177 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); CH3CH2OO(41), CH3CH2OOH(63); + rate-constant: + A: 3200000000000.0 + Ea: 14.9 + b: 0.0 +- equation: CH3CH2OOH(63) + CC[CH]CCCC(871) <=> CH3CH2OO(41) + n-heptane(1) + note: |- + Reaction index: Chemkin #849; RMG #5417 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + CCC[CH]CCC(872) <=> CH3CH2OO(41) + n-heptane(1) + note: |- + Reaction index: Chemkin #850; RMG #5418 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C[CH]CCCCC(874) <=> CH3CH2OO(41) + n-heptane(1) + note: |- + Reaction index: Chemkin #851; RMG #5419 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + [CH2]CCCCCC(875) <=> CH3CH2OO(41) + n-heptane(1) + note: |- + Reaction index: Chemkin #852; RMG #5420 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OO(41) + PC4H9(328) <=> CH3CH2OOH(63) + C4H8-1(334) + note: |- + Reaction index: Chemkin #853; RMG #5423 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + NC3H7(244) <=> CH3CH2OOH(63) + C3H6(247) + note: |- + Reaction index: Chemkin #854; RMG #5430 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3CH2OO(41) + C5H11-1(562) <=> CH3CH2OOH(63) + C5H10-1(565) + note: |- + Reaction index: Chemkin #855; RMG #5436 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + CH3CH2OO(41) <=> C2H4(22) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #856; RMG #5444 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3CH2OO(41) + [CH2]CCCCC(873) <=> CH3CH2OOH(63) + C6H12(898) + note: |- + Reaction index: Chemkin #857; RMG #5449 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C[CH]CCCC(904) <=> CH3CH2OOH(63) + C6H12(898) + note: |- + Reaction index: Chemkin #858; RMG #5463 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 6.131 + b: 0.0 +- equation: CH3CH2OO(41) + C5H11-2(563) <=> CH3CH2OOH(63) + C5H10-1(565) + note: |- + Reaction index: Chemkin #859; RMG #5643 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 6.175 + b: 0.0 +- equation: CH3CH2OO(41) + SC4H9(329) <=> CH3CH2OOH(63) + C4H8-2(335) + note: |- + Reaction index: Chemkin #860; RMG #6882 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3CH2OO(41) + SC4H9(329) <=> CH3CH2OOH(63) + C4H8-1(334) + note: |- + Reaction index: Chemkin #861; RMG #6883 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 6.207 + b: 0.0 +- equation: CH3CH2OO(41) + IC3H7(245) <=> CH3CH2OOH(63) + C3H6(247) + note: |- + Reaction index: Chemkin #862; RMG #7597 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 6.002 + b: 0.0 +- equation: CH3CH2OO(41) + C[CH]CCCCC(874) <=> CH3CH2OOH(63) + C7H14(1101) + note: |- + Reaction index: Chemkin #863; RMG #9648 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C[CH]CCCCC(874) <=> CH3CH2OOH(63) + C7H14(1099) + note: |- + Reaction index: Chemkin #864; RMG #9649 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 6.131 + b: 0.0 +- equation: CH3CH2OO(41) + CC[CH]CCCC(871) <=> CH3CH2OOH(63) + C7H14(1160) + note: |- + Reaction index: Chemkin #865; RMG #10040 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + CC[CH]CCCC(871) <=> CH3CH2OOH(63) + C7H14(1101) + note: |- + Reaction index: Chemkin #866; RMG #10041 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3CH2OO(41) + CCC[CH]CCC(872) <=> CH3CH2OOH(63) + C7H14(1160) + note: |- + Reaction index: Chemkin #867; RMG #11378 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + [CH2]CCCCCC(875) <=> CH3CH2OOH(63) + C7H14(1099) + note: |- + Reaction index: Chemkin #868; RMG #11738 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OOH(63) + C7H15O2(1247) <=> CH3CH2OO(41) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #869; RMG #18893 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C7H15O2(1445) <=> CH3CH2OO(41) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #870; RMG #18896 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + NC3H7O2(248) <=> CH3CH2OO(41) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #871; RMG #23080 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); NC3H7O2(248), NC3H7O2H(249); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C3H6OOH1-2(259) <=> CH3CH2OO(41) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #872; RMG #23081 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C3H6OOH1-3(260) <=> CH3CH2OO(41) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #873; RMG #23083 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H15O2(1256) <=> CH3CH2OO(41) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #874; RMG #30322 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C7H15O2(1465) <=> CH3CH2OO(41) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #875; RMG #30327 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- data: + - - 9.273 + - 1.488 + - -0.007044 + - -0.003012 + - - 0.1947 + - -0.0127 + - -0.007146 + - -0.002858 + - - -0.0706 + - -0.004107 + - -0.002086 + - -0.0006512 + - - 0.01643 + - -0.001726 + - -0.0007949 + - -0.0001792 + - - 0.03108 + - -0.001264 + - -0.0006166 + - -0.0001754 + - - 0.01782 + - -0.0008205 + - -0.0004087 + - -0.0001254 + equation: HO2(9) + C2H5(29) <=> CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #876; RMG #31746 + PDep reaction: PDepNetwork #49 + Flux pairs: HO2(9), CH3CH2OOH(63); C2H5(29), CH3CH2OOH(63); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.202 + - -0.0003218 + - -0.0001971 + - -9.231e-05 + - - 2.413 + - -0.0002621 + - -0.0001604 + - -7.504e-05 + - - 0.3809 + - -8.523e-05 + - -5.209e-05 + - -2.431e-05 + - - 0.07207 + - -6.426e-05 + - -3.929e-05 + - -1.834e-05 + - - 0.01523 + - -5.421e-05 + - -3.315e-05 + - -1.549e-05 + - - 0.003619 + - -3.366e-05 + - -2.058e-05 + - -9.61e-06 + equation: H(3) + CH3CH2OO(41) <=> HO2(9) + C2H5(29) + note: |- + Reaction index: Chemkin #877; RMG #31752 + PDep reaction: PDepNetwork #72 + Flux pairs: CH3CH2OO(41), C2H5(29); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.276 + - 1.499 + - -0.0004356 + - -0.0002034 + - - 0.7548 + - -0.0007691 + - -0.0004695 + - -0.0002187 + - - 0.06336 + - -0.0003065 + - -0.0001865 + - -8.633e-05 + - - 0.055 + - -0.0001715 + - -0.0001042 + - -4.806e-05 + - - 0.0425 + - -0.000126 + - -7.656e-05 + - -3.536e-05 + - - 0.02125 + - -8.087e-05 + - -4.912e-05 + - -2.267e-05 + equation: H(3) + CH3CH2OO(41) <=> CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #878; RMG #31751 + PDep reaction: PDepNetwork #72 + Flux pairs: H(3), CH3CH2OOH(63); CH3CH2OO(41), CH3CH2OOH(63); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2(19) + CH4(18) <=> CH3(17) + CH3(17) + note: |- + Reaction index: Chemkin #879; RMG #90 + Library reaction: NOx2018 + Flux pairs: CH4(18), CH3(17); CH2(19), CH3(17); + rate-constant: + A: 43000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + M <=> H(3) + CH2(19) + M + note: |- + Reaction index: Chemkin #880; RMG #94 + Library reaction: NOx2018 + Flux pairs: CH3(17), H(3); CH3(17), CH2(19); + rate-constant: + A: 2200000000000000.0 + Ea: 82.659 + b: 0.0 + type: three-body +- equation: H(3) + CH3(17) <=> H2(4) + CH2(19) + note: |- + Reaction index: Chemkin #881; RMG #95 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(19); H(3), H2(4); + rate-constant: + A: 1200000.0 + Ea: 11.941 + b: 2.43 +- equation: OH(6) + CH3(17) <=> H2O(8) + CH2(19) + note: |- + Reaction index: Chemkin #882; RMG #99 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(19); OH(6), H2O(8); + rate-constant: + A: 43000.0 + Ea: 3.997 + b: 2.568 +- equation: CH2(19) + CH3(17) <=> H(3) + C2H4(22) + note: |- + Reaction index: Chemkin #883; RMG #115 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H4(22); CH2(19), H(3); + rate-constant: + A: 1200000000000000.0 + Ea: 0.153 + b: -0.343 +- duplicate: true + equation: OH(6) + CH2(19) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #884; RMG #124 + Library reaction: NOx2018 + rate-constant: + A: 28000000000000.0 + Ea: -0.161 + b: 0.123 +- duplicate: true + equation: OH(6) + CH2(19) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #885; RMG #124 + Library reaction: NOx2018 + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH2(19) <=> O(7) + CH2O(15) + note: |- + Reaction index: Chemkin #886; RMG #127 + Library reaction: NOx2018 + Flux pairs: CH2(19), CH2O(15); O2(2), O(7); + rate-constant: + A: 2200000000.0 + Ea: 1.196 + b: 1.08 +- equation: O(7) + C2H4(22) <=> CH2(19) + CH2O(15) + note: |- + Reaction index: Chemkin #887; RMG #259 + Library reaction: NOx2018 + Flux pairs: C2H4(22), CH2O(15); O(7), CH2(19); + rate-constant: + A: 5800000.0 + Ea: 2.858 + b: 1.991 +- equation: HO2(9) + CH2(19) <=> OH(6) + CH2O(15) + note: |- + Reaction index: Chemkin #888; RMG #4229 + Library reaction: FFCM1(-) + Flux pairs: CH2(19), CH2O(15); HO2(9), OH(6); + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: OH(6) + CH2(19) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #889; RMG #4271 + Library reaction: NOx2018 + rate-constant: + A: 28000000000000.0 + Ea: -0.161 + b: 0.123 +- duplicate: true + equation: OH(6) + CH2(19) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #890; RMG #4271 + Library reaction: NOx2018 + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 13.21 + - 0.2162 + - -0.04466 + - 0.003591 + - - -0.2138 + - 0.3411 + - -0.05735 + - -2.747e-07 + - - -0.1954 + - 0.1846 + - -0.01483 + - -0.004826 + - - -0.1022 + - 0.06974 + - 0.004699 + - -0.003236 + - - -0.04102 + - 0.01548 + - 0.006106 + - -0.0004338 + - - -0.01179 + - -0.002142 + - 0.002927 + - 0.0005688 + equation: CH2(19) + NC3H7(244) <=> PC4H9(328) + note: |- + Reaction index: Chemkin #891; RMG #32340 + PDep reaction: PDepNetwork #342 + Flux pairs: CH2(19), PC4H9(328); NC3H7(244), PC4H9(328); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.97 + - 0.2643 + - -0.03222 + - 0.01219 + - - -0.1316 + - 0.2653 + - -0.07543 + - -0.006361 + - - -0.111 + - 0.1318 + - -0.005671 + - -0.006269 + - - -0.0397 + - 0.03022 + - 0.009147 + - -0.001184 + - - -0.00885 + - -0.00243 + - 0.004235 + - 0.0007928 + - - -0.0005353 + - -0.004737 + - 0.0004518 + - 0.0004892 + equation: CH2(19) + C2H5(29) <=> NC3H7(244) + note: |- + Reaction index: Chemkin #892; RMG #32348 + PDep reaction: PDepNetwork #343 + Flux pairs: CH2(19), NC3H7(244); C2H5(29), NC3H7(244); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.28 + - 0.1524 + - -0.03218 + - 0.001991 + - - -0.1142 + - 0.2615 + - -0.0506 + - 0.00151 + - - -0.149 + - 0.1658 + - -0.02341 + - -0.002089 + - - -0.08625 + - 0.07511 + - -0.002924 + - -0.002903 + - - -0.03435 + - 0.01959 + - 0.004463 + - -0.001436 + - - -0.007102 + - -0.002778 + - 0.003806 + - 5.484e-05 + equation: CH2(19) + PC4H9(328) <=> C5H11-1(562) + note: |- + Reaction index: Chemkin #893; RMG #32330 + PDep reaction: PDepNetwork #341 + Flux pairs: CH2(19), C5H11-1(562); PC4H9(328), C5H11-1(562); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.06 + - 1.497 + - -0.001773 + - -0.0008281 + - - -0.269 + - 0.002049 + - 0.001251 + - 0.0005827 + - - -0.06632 + - 3.815e-05 + - 2.398e-05 + - 1.175e-05 + - - 0.005216 + - -0.000128 + - -7.814e-05 + - -3.638e-05 + - - 0.01128 + - -2.537e-05 + - -1.561e-05 + - -7.375e-06 + - - 0.0116 + - -3.289e-05 + - -2.011e-05 + - -9.393e-06 + equation: CH2(19) + CH3(17) <=> C2H5(29) + note: |- + Reaction index: Chemkin #894; RMG #32357 + PDep reaction: PDepNetwork #344 + Flux pairs: CH2(19), C2H5(29); CH3(17), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2(19) + C5H11-1(562) <=> [CH2]CCCCC(873) + note: |- + Reaction index: Chemkin #895; RMG #4708 + Template reaction: Birad_R_Recombination + Flux pairs: C5H11-1(562), [CH2]CCCCC(873); CH2(19), [CH2]CCCCC(873); + Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -4.1 to 0 kJ/mol. + rate-constant: + A: 1074061000000.0 + Ea: 0.0 + b: 0.472 +- equation: OH(6) + CH2(19) <=> O(7) + CH3(17) + note: |- + Reaction index: Chemkin #896; RMG #4815 + Template reaction: H_Abstraction + Flux pairs: OH(6), O(7); CH2(19), CH3(17); + Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 971336.0 + Ea: 3.557 + b: 1.974 +- equation: H2O2(10) + CH2(19) <=> HO2(9) + CH3(17) + note: |- + Reaction index: Chemkin #897; RMG #4816 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 17400000000000.0 + Ea: 4.75 + b: 0.0 +- equation: HO2(9) + CH2(19) <=> O2(2) + CH3(17) + note: |- + Reaction index: Chemkin #898; RMG #4822 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); CH2(19), CH3(17); + Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH2_triplet] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 129807800.0 + Ea: 1.37 + b: 0.805 +- equation: CH2(19) + C3H8(243) <=> CH3(17) + NC3H7(244) + note: |- + Reaction index: Chemkin #899; RMG #4831 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), NC3H7(244); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\OneNonDe;Y_1centerbirad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1940.0 + Ea: 4.66 + b: 3.23 +- equation: CH2(19) + C2H5(29) <=> CH3(17) + C2H4(22) + note: |- + Reaction index: Chemkin #900; RMG #5009 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); C2H5(29), C2H4(22); + Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training + This reaction matched rate rule [Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C] + family: Disproportionation + rate-constant: + A: 90300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + NC3H7O2H(249) <=> CH3(17) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #901; RMG #5097 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: CH2(19) + CH3CH2OOH(63) <=> CH3(17) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #902; RMG #5458 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: CH2(19) + NC3H7(244) <=> CH3(17) + C3H6(247) + note: |- + Reaction index: Chemkin #903; RMG #6145 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); NC3H7(244), C3H6(247); + Matched reaction 16 CH2 + C3H7-2 <=> CH3 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1] + family: Disproportionation + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + IC3H7(245) <=> CH3(17) + C3H6(247) + note: |- + Reaction index: Chemkin #904; RMG #6146 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + PC4H9(328) <=> CH3(17) + C4H8-1(334) + note: |- + Reaction index: Chemkin #905; RMG #7065 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + SC4H9(329) <=> CH3(17) + C4H8-1(334) + note: |- + Reaction index: Chemkin #906; RMG #7066 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + NC3H7O2H(249) <=> CH3(17) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #907; RMG #7363 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-3(260); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9.33e-05 + Ea: 3.5 + b: 4.87 +- equation: CH2(19) + C3H8(243) <=> CH3(17) + IC3H7(245) + note: |- + Reaction index: Chemkin #908; RMG #7564 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); CH2(19), CH3(17); + Matched reaction 330 CH2 + C3H8 <=> CH3 + C3H7 in H_Abstraction/training + This reaction matched rate rule [CH3_rad_H;C_rad/H/Cs\H3/Cs\H3] + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- data: + - - 12.85 + - 0.1628 + - -0.08495 + - -0.00753 + - - -0.204 + - 0.3644 + - -0.02027 + - 0.01255 + - - -0.1567 + - 0.1181 + - -0.0102 + - -0.006003 + - - -0.05759 + - 0.02208 + - 0.004285 + - -0.003187 + - - -0.009974 + - -0.002553 + - 0.003791 + - 0.0003438 + - - 0.002774 + - -0.004287 + - 0.000716 + - 0.0005798 + equation: CH2(19) + C2H5(29) <=> IC3H7(245) + note: |- + Reaction index: Chemkin #909; RMG #32349 + PDep reaction: PDepNetwork #343 + Flux pairs: CH2(19), IC3H7(245); C2H5(29), IC3H7(245); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2(19) + C5H11-1(562) <=> CH3(17) + C5H10-1(565) + note: |- + Reaction index: Chemkin #910; RMG #8120 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C5H11-2(563) <=> CH3(17) + C5H10-1(565) + note: |- + Reaction index: Chemkin #911; RMG #8121 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + SC4H9(329) <=> CH3(17) + C4H8-2(335) + note: |- + Reaction index: Chemkin #912; RMG #8479 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + [CH2]CCCCC(873) <=> CH3(17) + C6H12(898) + note: |- + Reaction index: Chemkin #913; RMG #9066 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C[CH]CCCC(904) <=> CH3(17) + C6H12(898) + note: |- + Reaction index: Chemkin #914; RMG #9067 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + n-heptane(1) <=> CH3(17) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #915; RMG #9588 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 3.02 + Ea: 7.47 + b: 3.46 +- equation: CH2(19) + n-heptane(1) <=> CH3(17) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #916; RMG #9980 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 3.02 + Ea: 7.47 + b: 3.46 +- equation: CH2(19) + [CH2]CCCCCC(875) <=> CH3(17) + C7H14(1099) + note: |- + Reaction index: Chemkin #917; RMG #10821 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C[CH]CCCCC(874) <=> CH3(17) + C7H14(1099) + note: |- + Reaction index: Chemkin #918; RMG #10822 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + n-heptane(1) <=> CH3(17) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #919; RMG #11335 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: CH2(19) + [CH2]CCCCC(873) <=> [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #920; RMG #11586 + Template reaction: Birad_R_Recombination + Flux pairs: [CH2]CCCCC(873), [CH2]CCCCCC(875); CH2(19), [CH2]CCCCCC(875); + Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -4.1 to 0 kJ/mol. + rate-constant: + A: 1074061000000.0 + Ea: 0.0 + b: 0.472 +- equation: CH2(19) + n-heptane(1) <=> CH3(17) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #921; RMG #11677 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), [CH2]CCCCCC(875); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\OneNonDe;Y_1centerbirad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1940.0 + Ea: 4.66 + b: 3.23 +- data: + - - 10.27 + - 1.137 + - -0.1798 + - -0.0545 + - - 0.04797 + - 0.157 + - 0.07082 + - 0.01574 + - - 0.1084 + - -0.01584 + - -0.002021 + - 0.003506 + - - 0.02424 + - 0.04126 + - 0.01489 + - 0.0007822 + - - -0.02985 + - 0.02436 + - 0.01051 + - 0.001987 + - - -0.01395 + - 0.000152 + - 0.0005915 + - 0.0006368 + equation: CH2(19) + C3H6OOH1-3(260) <=> C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #922; RMG #32362 + PDep reaction: PDepNetwork #353 + Flux pairs: CH2(19), C4H8OOH1-3(363); C3H6OOH1-3(260), C4H8OOH1-3(363); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.94 + - 1.322 + - -0.09113 + - -0.02969 + - - 0.09535 + - -0.009172 + - -0.0004826 + - 0.002678 + - - -0.07013 + - 0.02636 + - 0.01159 + - 0.002318 + - - -0.1111 + - 0.03767 + - 0.0155 + - 0.002407 + - - -0.05067 + - 0.01596 + - 0.006276 + - 0.0008399 + - - -0.008194 + - 0.0002238 + - 0.0002444 + - 0.0002113 + equation: CH2(19) + C3H6OOH1-3(260) <=> C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #923; RMG #32361 + PDep reaction: PDepNetwork #353 + Flux pairs: CH2(19), C4H8OOH1-4(364); C3H6OOH1-3(260), C4H8OOH1-4(364); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2(19) + C7H16O2(1246) <=> CH3(17) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #924; RMG #13794 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_sec;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: CH2(19) + C7H16O2(1255) <=> CH3(17) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #925; RMG #14336 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_sec;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: CH2(19) + CCC[CH]CCC(872) <=> CH3(17) + C7H14(1160) + note: |- + Reaction index: Chemkin #926; RMG #19359 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 7240000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CC[CH]CCCC(871) <=> CH3(17) + C7H14(1160) + note: |- + Reaction index: Chemkin #927; RMG #19360 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + NC3H7O2H(249) <=> CH3(17) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #928; RMG #20222 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); CH2(19), CH3(17); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 15.97467 + Ea: 11.191 + b: 3.445 +- equation: CH2(19) + C[CH]CCCCC(874) <=> CH3(17) + C7H14(1101) + note: |- + Reaction index: Chemkin #929; RMG #20879 + Template reaction: Disproportionation + Flux pairs: CH2(19), CH3(17); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CC[CH]CCCC(871) <=> CH3(17) + C7H14(1101) + note: |- + Reaction index: Chemkin #930; RMG #20880 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C3H6(247) <=> CH3(17) + C3H5-A(246) + note: |- + Reaction index: Chemkin #931; RMG #21813 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); CH2(19), CH3(17); + Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H2;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 3701.199 + Ea: 6.545 + b: 2.824 +- data: + - - 11.45 + - -0.3158 + - -0.1593 + - -0.05034 + - - 0.6345 + - 0.1719 + - 0.07817 + - 0.01798 + - - 0.0312 + - -0.02114 + - -0.00467 + - 0.002802 + - - 0.02925 + - 0.03338 + - 0.01254 + - 0.001025 + - - 0.0118 + - 0.01933 + - 0.009137 + - 0.002289 + - - -0.0002443 + - -0.0009909 + - 0.0001336 + - 0.0005634 + equation: CH2(19) + C3H6OOH1-3(260) <=> OH(6) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #932; RMG #32363 + PDep reaction: PDepNetwork #353 + Flux pairs: C3H6OOH1-3(260), C[CH]CC[O](996); CH2(19), OH(6); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2(19) + C7H16O2(1246) <=> CH3(17) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #933; RMG #27139 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: CH2(19) + C4H8-1(334) <=> CH3(17) + C4H71-3(336) + note: |- + Reaction index: Chemkin #934; RMG #28276 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); CH2(19), CH3(17); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.5122478 + Ea: 3.275 + b: 3.911 +- equation: CH2(19) + C4H8-2(335) <=> CH3(17) + C4H71-3(336) + note: |- + Reaction index: Chemkin #935; RMG #28282 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); CH2(19), CH3(17); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 7225.366 + Ea: 5.994 + b: 2.901 +- equation: CH2(19) + C7H16O2(1255) <=> CH3(17) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #936; RMG #30941 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: HO2(9) + CCC[CH]CCC(872) <=> C7H16O2(1293) + note: |- + Reaction index: Chemkin #937; RMG #11292 + Template reaction: R_Recombination + Flux pairs: CCC[CH]CCC(872), C7H16O2(1293); HO2(9), C7H16O2(1293); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + rate-constant: + A: 60847400000000.0 + Ea: 0.0 + b: -0.429 +- equation: H(3) + C7H15O2(1294) <=> C7H16O2(1293) + note: |- + Reaction index: Chemkin #938; RMG #15901 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1294), C7H16O2(1293); H(3), C7H16O2(1293); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + C7H16O2(1293) <=> H2(4) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #939; RMG #15902 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_sec;Y_rad] for rate rule [ROOH_sec;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + C7H16O2(1293) <=> OH(6) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #940; RMG #15903 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_sec;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + C7H16O2(1293) <=> H2O(8) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #941; RMG #15914 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_sec;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + C7H15O2(1294) <=> O2(2) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #942; RMG #15915 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); HO2(9), O2(2); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. + rate-constant: + A: 120000000000.0 + Ea: -1.95 + b: 0.0 +- equation: H2O2(10) + C7H15O2(1294) <=> HO2(9) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #943; RMG #15920 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: CC[CH]CCCC(871) + C7H16O2(1293) <=> C7H15O2(1294) + n-heptane(1) + note: |- + Reaction index: Chemkin #944; RMG #15921 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H16O2(1293) <=> C7H15O2(1294) + n-heptane(1) + note: |- + Reaction index: Chemkin #945; RMG #15922 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CCCCC(874) + C7H16O2(1293) <=> C7H15O2(1294) + n-heptane(1) + note: |- + Reaction index: Chemkin #946; RMG #15923 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1293) <=> C7H15O2(1294) + n-heptane(1)' + note: |- + Reaction index: Chemkin #947; RMG #15924 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1294) <=> C4H8-1(334) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #948; RMG #15929 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H15O2(1294) <=> C3H6(247) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #949; RMG #15937 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + C7H15O2(1294) <=> C5H10-1(565) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #950; RMG #15944 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H15O2(1294) <=> C2H4(22) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #951; RMG #15953 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: '[CH2]CCCCC(873) + C7H15O2(1294) <=> C6H12(898) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #952; RMG #15959 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C7H16O2(1293) <=> CH3(17) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #953; RMG #15969 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_sec;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: C[CH]CCCC(904) + C7H15O2(1294) <=> C6H12(898) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #954; RMG #15976 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1294) <=> C5H10-1(565) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #955; RMG #16021 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.268 + b: 0.0 +- equation: C3H5-A(246) + C7H16O2(1293) <=> C3H6(247) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #956; RMG #16056 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_sec;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: SC4H9(329) + C7H15O2(1294) <=> C4H8-2(335) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #957; RMG #16079 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + C7H15O2(1294) <=> C4H8-1(334) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #958; RMG #16080 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.297 + b: 0.0 +- equation: C4H8-1(334) + C7H15O2(1294) <=> C4H71-3(336) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #959; RMG #16095 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: IC3H7(245) + C7H15O2(1294) <=> C3H6(247) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #960; RMG #16107 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.111 + b: 0.0 +- equation: C4H8-2(335) + C7H15O2(1294) <=> C4H71-3(336) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #961; RMG #16140 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H\Cs;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00346998 + Ea: 9.78 + b: 4.65 +- equation: C[CH]CCCCC(874) + C7H15O2(1294) <=> C7H14(1101) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #962; RMG #16165 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCCC(874) + C7H15O2(1294) <=> C7H14(1099) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #963; RMG #16166 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1294) <=> C7H14(1160) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #964; RMG #16176 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1294) <=> C7H14(1101) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #965; RMG #16177 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CCC[CH]CCC(872) + C7H15O2(1294) <=> C7H14(1160) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #966; RMG #16212 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1294) <=> C7H14(1099) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #967; RMG #16220 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C7H15O2(1558) <=> C7H16O2(1293) + note: |- + Reaction index: Chemkin #968; RMG #17003 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1558), C7H16O2(1293); H(3), C7H16O2(1293); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1293) <=> H2(4) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #969; RMG #17004 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); H(3), H2(4); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\Cs|O;Y_rad] for rate rule [C/H2/Cs/Cs\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 81.4727 + Ea: 1.129 + b: 3.56 +- equation: O(7) + C7H16O2(1293) <=> OH(6) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #970; RMG #17007 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); O(7), OH(6); + From training reaction 784 used for C/H2/Cs/Cs\Cs|O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 338.0 + Ea: 13.72 + b: 3.43 +- equation: OH(6) + C7H16O2(1293) <=> H2O(8) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #971; RMG #17024 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); OH(6), H2O(8); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 28002300.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H15O2(1558) <=> O2(2) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #972; RMG #17027 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H15O2(1558) <=> HO2(9) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #973; RMG #17034 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: CC[CH]CCCC(871) + C7H16O2(1293) <=> C7H15O2(1558) + n-heptane(1) + note: |- + Reaction index: Chemkin #974; RMG #17035 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); CC[CH]CCCC(871), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + C7H16O2(1293) <=> C7H15O2(1558) + n-heptane(1) + note: |- + Reaction index: Chemkin #975; RMG #17036 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); CCC[CH]CCC(872), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H16O2(1293) <=> C7H15O2(1558) + n-heptane(1) + note: |- + Reaction index: Chemkin #976; RMG #17037 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C[CH]CCCCC(874), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1293) <=> C7H15O2(1558) + n-heptane(1)' + note: |- + Reaction index: Chemkin #977; RMG #17038 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H15O2(1558) <=> C4H8-1(334) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #978; RMG #17049 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H15O2(1558) <=> C3H6(247) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #979; RMG #17061 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H15O2(1558) <=> C5H10-1(565) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #980; RMG #17072 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H15O2(1558) <=> C2H4(22) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #981; RMG #17085 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H15O2(1558) <=> C6H12(898) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #982; RMG #17095 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H16O2(1293) <=> CH3(17) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #983; RMG #17109 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); CH2(19), CH3(17); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\Cs|O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\Cs|O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 31.94933 + Ea: 10.595 + b: 3.445 +- equation: C[CH]CCCC(904) + C7H15O2(1558) <=> C6H12(898) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #984; RMG #17120 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1558) <=> C5H10-1(565) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #985; RMG #17189 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H15O2(1558) <=> C3H5-A(246) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #986; RMG #17242 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H15O2(1558) <=> C4H8-2(335) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #987; RMG #17275 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1558) <=> C4H8-1(334) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #988; RMG #17276 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H15O2(1558) <=> C4H71-3(336) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #989; RMG #17301 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: IC3H7(245) + C7H15O2(1558) <=> C3H6(247) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #990; RMG #17319 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H15O2(1558) <=> C4H71-3(336) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #991; RMG #17370 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C[CH]CCCCC(874) + C7H15O2(1558) <=> C7H14(1101) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #992; RMG #17409 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1558) <=> C7H14(1099) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #993; RMG #17410 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1558) <=> C7H14(1160) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #994; RMG #17424 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1558) <=> C7H14(1101) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #995; RMG #17425 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + C7H15O2(1558) <=> C7H14(1160) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #996; RMG #17476 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1558) <=> C7H14(1099) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #997; RMG #17488 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1247) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #998; RMG #19157 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_sec;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1445) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #999; RMG #19160 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1558) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1000; RMG #19173 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1445) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1001; RMG #19176 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1445), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H15O2(1294) <=> NC3H7O2(248) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1002; RMG #23168 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + C7H16O2(1293) <=> NC3H7O2H(249) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1003; RMG #23169 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + C7H16O2(1293) <=> NC3H7O2H(249) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1004; RMG #23171 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C7H15O2(1558) <=> NC3H7O2(248) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1005; RMG #23176 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C7H16O2(1293) <=> NC3H7O2H(249) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1006; RMG #23177 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C7H16O2(1293) <=> NC3H7O2H(249) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1007; RMG #23179 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: CH4(18) + C7H15O2(1294) <=> CH3(17) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1008; RMG #23819 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); CH4(18), CH3(17); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: CH3(17) + C7H16O2(1293) <=> CH4(18) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1009; RMG #23820 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); CH3(17), CH4(18); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.03212 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + C7H16O2(1293) <=> C3H8(243) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1010; RMG #27931 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); IC3H7(245), C3H8(243); + From training reaction 451 used for ROOH_sec;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_sec;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H16O2(1293) <=> C3H8(243) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1011; RMG #27932 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: IC3H7(245) + C7H16O2(1293) <=> C3H8(243) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1012; RMG #27933 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); IC3H7(245), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H16O2(1293) <=> C3H8(243) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1013; RMG #27934 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); NC3H7(244), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C7H15O2(1256) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1014; RMG #30583 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_sec;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1465) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1015; RMG #30588 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1558) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1016; RMG #30599 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1465) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1017; RMG #30604 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1465), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H15O2(1294) <=> CH3CH2OO(41) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1018; RMG #31874 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C7H15O2(1558) <=> CH3CH2OO(41) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1019; RMG #31880 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1558) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1020; RMG #32592 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: H(3) + C4H8-1(334) <=> H2(4) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1021; RMG #2147 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-4(337); H(3), H2(4); + rate-constant: + A: 665100.0 + Ea: 6.756 + b: 2.54 +- equation: OH(6) + C4H8-1(334) <=> H2O(8) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1022; RMG #2151 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-4(337); OH(6), H2O(8); + rate-constant: + A: 42.8 + Ea: -0.767 + b: 3.374 +- equation: CH3(17) + C4H8-1(334) <=> CH4(18) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1023; RMG #2153 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-4(337); CH3(17), CH4(18); + rate-constant: + A: 0.452 + Ea: 7.154 + b: 3.65 +- equation: HO2(9) + C4H8-1(334) <=> H2O2(10) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1024; RMG #2155 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-4(337); HO2(9), H2O2(10); + rate-constant: + A: 2380.0 + Ea: 16.49 + b: 2.55 +- equation: O(7) + C4H8-1(334) <=> OH(6) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1025; RMG #6975 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C4H8-1(334), C4H71-4(337); + Estimated using an average for rate rule [C/H3/Cs;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9343.447 + Ea: 5.23 + b: 3.015 +- equation: HO2(9) + C4H71-4(337) <=> O2(2) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1026; RMG #6994 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C4H71-4(337), C4H8-1(334); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 3.062323 + Ea: 9.354 + b: 3.295 +- equation: C3H8(243) + C4H71-4(337) <=> NC3H7(244) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1027; RMG #7020 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), NC3H7(244); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H5(29) + C4H71-4(337) <=> C2H4(22) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1028; RMG #7089 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: NC3H7O2H(249) + C4H71-4(337) <=> NC3H7O2(248) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1029; RMG #7099 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C4H71-4(337) <=> CH3CH2OO(41) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1030; RMG #7135 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C4H71-4(337) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1031; RMG #7197 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C4H71-4(337) <=> C3H6(247) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1032; RMG #7201 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + PC4H9(328) <=> C4H8-1(334) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1033; RMG #7259 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + SC4H9(329) <=> C4H8-1(334) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1034; RMG #7260 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 14.11 + - 0.2256 + - -0.05802 + - 0.006195 + - - -0.296 + - 0.3668 + - -0.08192 + - 0.003271 + - - -0.205 + - 0.2107 + - -0.02882 + - -0.006199 + - - -0.1026 + - 0.08265 + - 0.003421 + - -0.007058 + - - -0.0376 + - 0.01507 + - 0.01089 + - -0.003042 + - - -0.007761 + - -0.007233 + - 0.00688 + - 0.0002722 + equation: H(3) + C4H71-4(337) <=> C4H8-1(334) + note: |- + Reaction index: Chemkin #1035; RMG #34130 + PDep reaction: PDepNetwork #373 + Flux pairs: H(3), C4H8-1(334); C4H71-4(337), C4H8-1(334); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H6OOH1-3(260) + C4H8-1(334) <=> NC3H7O2H(249) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1036; RMG #7494 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C4H8-1(334), C4H71-4(337); + Estimated using an average for rate rule [C/H3/Cs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: C3H8(243) + C4H71-4(337) <=> IC3H7(245) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1037; RMG #7663 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- data: + - - 9.433 + - -1.356 + - -0.04032 + - 0.004221 + - - 1.255 + - 0.248 + - -0.06578 + - 0.005256 + - - 0.1218 + - 0.1573 + - -0.03392 + - -0.0005439 + - - -0.1158 + - 0.0682 + - -0.006679 + - -0.003656 + - - -0.07949 + - 0.01371 + - 0.005243 + - -0.00293 + - - -0.02069 + - -0.005396 + - 0.005197 + - -0.0007207 + equation: CH3(17) + C4H71-4(337) <=> C2H4(22) + C3H6(247) + note: |- + Reaction index: Chemkin #1038; RMG #34137 + PDep reaction: PDepNetwork #390 + Flux pairs: C4H71-4(337), C3H6(247); CH3(17), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C4H71-4(337) + C5H11-1(562) <=> C4H8-1(334) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1039; RMG #8324 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C5H11-2(563) <=> C4H8-1(334) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1040; RMG #8325 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 12.98 + - 0.06968 + - -0.0242 + - 0.004081 + - - -0.4329 + - 0.1233 + - -0.04149 + - 0.006314 + - - -0.1226 + - 0.08545 + - -0.02582 + - 0.002501 + - - -0.04974 + - 0.04509 + - -0.01045 + - -0.0005461 + - - -0.01884 + - 0.01635 + - -0.001121 + - -0.001553 + - - -0.005006 + - 0.002293 + - 0.001923 + - -0.001061 + equation: CH3(17) + C4H71-4(337) <=> C5H10-1(565) + note: |- + Reaction index: Chemkin #1041; RMG #34136 + PDep reaction: PDepNetwork #390 + Flux pairs: CH3(17), C5H10-1(565); C4H71-4(337), C5H10-1(565); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -8.588 + - -0.3533 + - -0.07218 + - -0.03498 + - - 14.07 + - 0.0278 + - 0.02828 + - 0.03171 + - - 0.1971 + - 0.04577 + - -0.03497 + - 0.009058 + - - 0.0059 + - 0.05289 + - -0.01589 + - -0.009563 + - - -0.01574 + - 0.02416 + - 0.007634 + - -0.00955 + - - -0.009837 + - 0.002332 + - 0.0112 + - -0.001529 + equation: C2H4(22) + C2H4(22) <=> H(3) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1042; RMG #8421 + PDep reaction: PDepNetwork #62 + Flux pairs: C2H4(22), C4H71-4(337); C2H4(22), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C4H71-4(337) + SC4H9(329) <=> C4H8-1(334) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1043; RMG #8577 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C4H71-4(337) <=> C6H12(898) + note: |- + Reaction index: Chemkin #1044; RMG #8934 + Template reaction: R_Recombination + Flux pairs: C4H71-4(337), C6H12(898); C2H5(29), C6H12(898); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: C4H71-4(337) + [CH2]CCCCC(873) <=> C4H8-1(334) + C6H12(898) + note: |- + Reaction index: Chemkin #1045; RMG #9279 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C[CH]CCCC(904) <=> C4H8-1(334) + C6H12(898) + note: |- + Reaction index: Chemkin #1046; RMG #9280 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + n-heptane(1) <=> C4H8-1(334) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #1047; RMG #9760 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + n-heptane(1) <=> C4H8-1(334) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #1048; RMG #10152 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: NC3H7(244) + C4H71-4(337) <=> C7H14(1099) + note: |- + Reaction index: Chemkin #1049; RMG #10673 + Template reaction: R_Recombination + Flux pairs: C4H71-4(337), C7H14(1099); NC3H7(244), C7H14(1099); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: C4H71-4(337) + [CH2]CCCCCC(875) <=> C4H8-1(334) + C7H14(1099) + note: |- + Reaction index: Chemkin #1050; RMG #11044 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C[CH]CCCCC(874) <=> C4H8-1(334) + C7H14(1099) + note: |- + Reaction index: Chemkin #1051; RMG #11045 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + n-heptane(1) <=> C4H8-1(334) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #1052; RMG #11457 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + n-heptane(1) <=> C4H8-1(334) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #1053; RMG #11850 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), [CH2]CCCCCC(875); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C4H71-4(337) + C7H16O2(1246) <=> C4H8-1(334) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1054; RMG #13972 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-4(337) + C7H16O2(1255) <=> C4H8-1(334) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1055; RMG #14514 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-4(337) + C7H16O2(1293) <=> C4H8-1(334) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1056; RMG #16096 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-4(337) + C7H16O2(1293) <=> C4H8-1(334) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1057; RMG #17302 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + CCC[CH]CCC(872) <=> C4H8-1(334) + C7H14(1160) + note: |- + Reaction index: Chemkin #1058; RMG #19582 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + CC[CH]CCCC(871) <=> C4H8-1(334) + C7H14(1160) + note: |- + Reaction index: Chemkin #1059; RMG #19583 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2H(249) + C4H71-4(337) <=> C3H6OOH1-2(259) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1060; RMG #20352 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + C[CH]CCCCC(874) <=> C4H8-1(334) + C7H14(1101) + note: |- + Reaction index: Chemkin #1061; RMG #21102 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + CC[CH]CCCC(871) <=> C4H8-1(334) + C7H14(1101) + note: |- + Reaction index: Chemkin #1062; RMG #21103 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C4H71-4(337) <=> C3H5-A(246) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1063; RMG #22063 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: C4H71-4(337) + C7H16O2(1246) <=> C4H8-1(334) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #1064; RMG #27327 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + C4H8-1(334) <=> C4H71-3(336) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1065; RMG #28666 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C4H71-4(337) + C4H8-2(335) <=> C4H71-3(336) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1066; RMG #28678 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- data: + - - 4.446 + - 0.2317 + - -0.04972 + - 0.003607 + - - 4.679 + - 0.3681 + - -0.06837 + - 9.099e-05 + - - -0.1254 + - 0.206 + - -0.02247 + - -0.005402 + - - -0.09233 + - 0.08503 + - 0.0004462 + - -0.003684 + - - -0.03946 + - 0.02341 + - 0.004333 + - -0.0007056 + - - -0.009473 + - 0.0007353 + - 0.002287 + - 0.0004698 + equation: C4H71-4(337) <=> C4H71-3(336) + note: |- + Reaction index: Chemkin #1067; RMG #34107 + PDep reaction: PDepNetwork #370 + Flux pairs: C4H71-4(337), C4H71-3(336); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C4H71-4(337) + C7H16O2(1255) <=> C4H8-1(334) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #1068; RMG #31128 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH2(19) + C4H8-1(334) <=> CH3(17) + C4H71-4(337) + note: |- + Reaction index: Chemkin #1069; RMG #32071 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C4H8-1(334), C4H71-4(337); + Estimated using template [C/H3/Cs;Y_1centerbirad] for rate rule [C/H3/Cs;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 1024527000.0 + Ea: 10.759 + b: 1.436 +- data: + - - 12.09 + - 0.8446 + - -0.2723 + - -0.05265 + - - -0.5721 + - 0.3586 + - 0.1176 + - 0.003634 + - - -0.1508 + - 0.04381 + - 0.02969 + - 0.01043 + - - 0.01862 + - 0.01517 + - 0.005035 + - 0.0005747 + - - 0.02964 + - 0.007256 + - 0.0004969 + - -0.001515 + - - 0.007177 + - -0.001847 + - -0.0004903 + - -7.048e-05 + equation: CH2(19) + C3H5-A(246) <=> C4H71-3(336) + note: |- + Reaction index: Chemkin #1070; RMG #32728 + PDep reaction: PDepNetwork #361 + Flux pairs: CH2(19), C4H71-3(336); C3H5-A(246), C4H71-3(336); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.56 + - 1.164 + - -0.1435 + - -0.03091 + - - -0.01393 + - 0.07323 + - 0.01857 + - -0.001434 + - - -0.1037 + - 0.05565 + - 0.0221 + - 0.001221 + - - -0.1048 + - 0.0427 + - 0.0168 + - 0.001903 + - - -0.04325 + - 0.01323 + - 0.005447 + - 0.001102 + - - -0.002021 + - -0.003277 + - -0.0005774 + - 0.0005127 + equation: CH2(19) + C3H5-A(246) <=> C4H71-4(337) + note: |- + Reaction index: Chemkin #1071; RMG #32727 + PDep reaction: PDepNetwork #361 + Flux pairs: CH2(19), C4H71-4(337); C3H5-A(246), C4H71-4(337); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O2(1445) <=> OH(6) + C7H14O(2122) + note: |- + Reaction index: Chemkin #1072; RMG #27015 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1445), C7H14O(2122); C7H15O2(1445), OH(6); + From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 36300000000.0 + Ea: 13.0 + b: 0.0 +- equation: C7H15O2(1465) <=> OH(6) + C7H14O(2122) + note: |- + Reaction index: Chemkin #1073; RMG #30834 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1465), C7H14O(2122); C7H15O2(1465), OH(6); + From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 36300000000.0 + Ea: 13.0 + b: 0.0 +- equation: HO2(9) + C2H5(29) <=> OH(6) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1074; RMG #241 + Library reaction: NOx2018 + Flux pairs: C2H5(29), CH3CH2O(40); HO2(9), OH(6); + rate-constant: + A: 31000000000000.0 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.426 + T1: 2280.0 + T2: 100000.0 + T3: 0.3 + equation: CH3CH2O(40) (+M) <=> CH2O(15) + CH3(17) (+M) + high-P-rate-constant: + A: 63000000000.0 + Ea: 17.098 + b: 0.93 + low-P-rate-constant: + A: 4.7e+25 + Ea: 16.532 + b: 0.93 + note: |- + Reaction index: Chemkin #1075; RMG #373 + Library reaction: NOx2018 + Flux pairs: CH3CH2O(40), CH2O(15); CH3CH2O(40), CH3(17); + Reaction library: 'NOx2018' + type: falloff +- equation: CH3CH2OOH(63) <=> OH(6) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1076; RMG #509 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), OH(6); CH3CH2OOH(63), CH3CH2O(40); + Reaction library: 'NOx2018' + rate-constants: + - A: 6.1e+58 + Ea: 54.131 + P: 0.1 atm + b: -14.05 + - A: 9.3e+52 + Ea: 53.378 + P: 1.0 atm + b: -11.91 + - A: 1.4e+33 + Ea: 48.696 + P: 100.0 atm + b: -5.27 + type: pressure-dependent-Arrhenius +- equation: H(3) + CH3CH2OOH(63) <=> H2O(8) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1077; RMG #512 + Library reaction: NOx2018 + Flux pairs: CH3CH2OOH(63), CH3CH2O(40); H(3), H2O(8); + rate-constant: + A: 12000000000.0 + Ea: 1.86 + b: 0.0 +- equation: H(3) + CH3CH2OO(41) <=> OH(6) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1078; RMG #522 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); H(3), OH(6); + rate-constant: + A: 96000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CH3CH2OO(41) <=> O2(2) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1079; RMG #523 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); O(7), O2(2); + rate-constant: + A: 29000000000.0 + Ea: -0.724 + b: 1.0 +- equation: C2H5(29) + CH3CH2OO(41) <=> CH3CH2O(40) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1080; RMG #533 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); C2H5(29), CH3CH2O(40); + rate-constant: + A: 5100000000000.0 + Ea: -1.411 + b: 0.0 +- equation: CH3CH2OO(41) + CH3CH2OO(41) <=> O2(2) + CH3CH2O(40) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1081; RMG #536 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); CH3CH2OO(41), O2(2); CH3CH2OO(41), CH3CH2O(40); + rate-constant: + A: 22000000000.0 + Ea: 0.046 + b: 0.0 +- equation: CH3CH2OO(41) + NC3H7O2(248) => O2(2) + CH3CH2O(40) + NC3H7O(325) + note: |- + Reaction index: Chemkin #1082; RMG #2063 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); CH3CH2OO(41), O2(2); CH3CH2OO(41), CH3CH2O(40); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: C2H5(29) + NC3H7O2(248) <=> CH3CH2O(40) + NC3H7O(325) + note: |- + Reaction index: Chemkin #1083; RMG #2073 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); C2H5(29), CH3CH2O(40); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- data: + - - 13.69 + - -0.05806 + - -0.03103 + - -0.01131 + - - -0.07907 + - -0.07172 + - -0.03593 + - -0.01119 + - - -0.03888 + - -0.03952 + - -0.01817 + - -0.00437 + - - -0.0465 + - -0.022 + - -0.009342 + - -0.001637 + - - -0.03426 + - -0.01039 + - -0.003788 + - -0.0001422 + - - -0.02044 + - -0.003458 + - -0.0006794 + - 0.0005381 + equation: O(7) + CH3CH2O(40) <=> O2(2) + C2H5(29) + note: |- + Reaction index: Chemkin #1084; RMG #35335 + PDep reaction: PDepNetwork #400 + Flux pairs: CH3CH2O(40), C2H5(29); O(7), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.64 + - 1.424 + - -0.03895 + - -0.01317 + - - 0.6395 + - -0.09692 + - -0.04614 + - -0.01279 + - - 0.1759 + - -0.05204 + - -0.02207 + - -0.004029 + - - 0.0744 + - -0.02747 + - -0.01035 + - -0.0008927 + - - 0.01331 + - -0.01265 + - -0.003897 + - 0.0003721 + - - -0.01005 + - -0.00428 + - -0.0005718 + - 0.0007898 + equation: O(7) + CH3CH2O(40) <=> CH3CH2OO(41) + note: |- + Reaction index: Chemkin #1085; RMG #35334 + PDep reaction: PDepNetwork #400 + Flux pairs: O(7), CH3CH2OO(41); CH3CH2O(40), CH3CH2OO(41); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.634 + - 1.499 + - -0.0004412 + - -0.0002068 + - - 0.111 + - 0.0003173 + - 0.0001943 + - 9.098e-05 + - - 0.1428 + - -0.0001736 + - -0.0001063 + - -4.976e-05 + - - 0.05944 + - -4.345e-05 + - -2.663e-05 + - -1.248e-05 + - - 0.005414 + - -7.438e-07 + - -4.529e-07 + - -2.1e-07 + - - -0.005585 + - 2.041e-06 + - 1.253e-06 + - 5.902e-07 + equation: O(7) + C2H5(29) <=> CH3CH2O(40) + note: |- + Reaction index: Chemkin #1086; RMG #34754 + PDep reaction: PDepNetwork #48 + Flux pairs: O(7), CH3CH2O(40); C2H5(29), CH3CH2O(40); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: OH(6) + C7H14O(2330) <=> C7H15O2(1465) + note: |- + Reaction index: Chemkin #1087; RMG #30817 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1465); C7H14O(2330), C7H15O2(1465); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2330) <=> C7H14O(2122) + note: |- + Reaction index: Chemkin #1088; RMG #34153 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2330), C7H14O(2122); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C7H14O(2126) <=> C7H15O2(1445) + note: |- + Reaction index: Chemkin #1089; RMG #27020 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1445); C7H14O(2126), C7H15O2(1445); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2126) <=> C7H14O(2122) + note: |- + Reaction index: Chemkin #1090; RMG #34152 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2126), C7H14O(2122); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- equation: C5H11O4(601) <=> C5H11O4(618) + note: |- + Reaction index: Chemkin #1091; RMG #3570 + Library reaction: CurranPentane + Flux pairs: C5H11O4(601), C5H11O4(618); + rate-constant: + A: 70330000000.0 + Ea: 18.5 + b: 0.2 +- equation: CH2OOH(35) <=> OH(6) + CH2O(15) + note: |- + Reaction index: Chemkin #1092; RMG #214 + Library reaction: NOx2018 + Flux pairs: CH2OOH(35), OH(6); CH2OOH(35), CH2O(15); + Reaction library: 'NOx2018' + rate-constants: + - A: 96000000000.0 + Ea: 1.567 + P: 0.04 atm + b: -0.925 + - A: 2400000000000.0 + Ea: 1.567 + P: 1.0 atm + b: -0.925 + - A: 25000000000000.0 + Ea: 1.579 + P: 10.0 atm + b: -0.927 + - A: 700000000000000.0 + Ea: 1.744 + P: 100.0 atm + b: -1.064 + type: pressure-dependent-Arrhenius +- equation: CH2OOH(35) + C3H6(247) <=> C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1093; RMG #5867 + Template reaction: R_Addition_MultipleBond + Flux pairs: C3H6(247), C4H8OOH1-3(363); CH2OOH(35), C4H8OOH1-3(363); + From training reaction 2781 used for Cds-HH_Cds-Cs\H3/H;CsJ-OsHH + Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-OsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 1381000.0 + Ea: 8.87 + b: 1.76 +- equation: CH2OOH(35) + C4H8-1(334) <=> C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #1094; RMG #6274 + Template reaction: R_Addition_MultipleBond + Flux pairs: C4H8-1(334), C5H10OOH1-3(584); CH2OOH(35), C5H10OOH1-3(584); + Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-OsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 1381000.0 + Ea: 8.87 + b: 1.76 +- equation: CH2OOH(35) + C2H4(22) <=> C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #1095; RMG #7274 + Template reaction: R_Addition_MultipleBond + Flux pairs: C2H4(22), C3H6OOH1-3(260); CH2OOH(35), C3H6OOH1-3(260); + From training reaction 2750 used for Cds-HH_Cds-HH;CsJ-OsHH + Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-OsHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 48200000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH3OO(27) <=> CH2OOH(35) + note: |- + Reaction index: Chemkin #1096; RMG #15606 + Template reaction: intra_H_migration + Flux pairs: CH3OO(27), CH2OOH(35); + Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training + This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H] + family: intra_H_migration + rate-constant: + A: 471000000.0 + Ea: 42.27 + b: 1.45 +- equation: CH2OOH(35) + C2H5(29) <=> NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1097; RMG #23004 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), NC3H7O2H(249); C2H5(29), NC3H7O2H(249); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + CH2(19) <=> CH2OOH(35) + note: |- + Reaction index: Chemkin #1098; RMG #27874 + Template reaction: Birad_R_Recombination + Flux pairs: HO2(9), CH2OOH(35); CH2(19), CH2OOH(35); + Estimated using an average for rate rule [O_rad/NonDe;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: CH3(17) + CH2OOH(35) <=> CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #1099; RMG #31743 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), CH3CH2OOH(63); CH3(17), CH3CH2OOH(63); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R + rate-constant: + A: 104369000000.0 + Ea: 0.0 + b: 0.705 +- data: + - - 5.361 + - 0.3791 + - -0.1079 + - 0.004069 + - - 3.54 + - 0.5691 + - -0.09082 + - -0.001916 + - - -0.2558 + - 0.2779 + - -0.01663 + - -0.008845 + - - -0.02283 + - 0.1012 + - 0.002607 + - -0.004633 + - - 0.003988 + - 0.0231 + - 0.004589 + - -0.0006227 + - - -0.02453 + - -0.001908 + - 0.003135 + - 0.0008665 + equation: '[CH2]C1CC1(2327) <=> C4H71-3(336)' + note: |- + Reaction index: Chemkin #1100; RMG #38441 + PDep reaction: PDepNetwork #416 + Flux pairs: [CH2]C1CC1(2327), C4H71-3(336); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.29 + - 1.16 + - -0.1463 + - -0.03266 + - - -0.2034 + - 0.07695 + - 0.02029 + - -0.001022 + - - -0.1803 + - 0.05784 + - 0.02357 + - 0.001933 + - - -0.002913 + - 0.04208 + - 0.01668 + - 0.001983 + - - 0.01032 + - 0.01247 + - 0.005124 + - 0.001027 + - - -0.01753 + - -0.003128 + - -0.0004763 + - 0.0005705 + equation: CH2(19) + C3H5-A(246) <=> [CH2]C1CC1(2327) + note: |- + Reaction index: Chemkin #1101; RMG #32731 + PDep reaction: PDepNetwork #361 + Flux pairs: CH2(19), [CH2]C1CC1(2327); C3H5-A(246), [CH2]C1CC1(2327); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.931 + - 1.408 + - -0.08399 + - -0.01435 + - - 0.001444 + - 0.2876 + - 0.02342 + - 0.01344 + - - -0.2061 + - 0.08352 + - -0.01856 + - 0.005291 + - - -0.04502 + - 0.04069 + - -0.01825 + - -0.001395 + - - -0.01399 + - 0.0264 + - -0.006632 + - -0.002246 + - - -0.02173 + - 0.01564 + - 0.001213 + - -0.0009863 + equation: '[CH2]C1CC1(2327) <=> C4H71-4(337)' + note: |- + Reaction index: Chemkin #1102; RMG #38436 + PDep reaction: PDepNetwork #416 + Flux pairs: [CH2]C1CC1(2327), C4H71-4(337); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.3 + - 1.217 + - -0.1484 + - -0.05099 + - - -0.6918 + - 0.1322 + - 0.06527 + - 0.0191 + - - -0.1665 + - 0.01464 + - 0.009572 + - 0.004681 + - - 0.01243 + - 0.01706 + - 0.007106 + - 0.001001 + - - 0.02586 + - 0.008945 + - 0.003745 + - 0.0005007 + - - 0.0072 + - -0.0009894 + - -0.0001902 + - 0.0001872 + equation: CH2(19) + [CH]1CC1(1735) <=> C4H71-3(336) + note: |- + Reaction index: Chemkin #1103; RMG #37738 + PDep reaction: PDepNetwork #367 + Flux pairs: CH2(19), C4H71-3(336); [CH]1CC1(1735), C4H71-3(336); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.56 + - -0.1362 + - -0.07252 + - -0.02577 + - - 1.287 + - 0.05452 + - 0.02536 + - 0.006107 + - - 0.265 + - 0.02397 + - 0.01395 + - 0.005737 + - - 0.04821 + - 0.01684 + - 0.008715 + - 0.002915 + - - 0.01817 + - 0.004448 + - 0.002286 + - 0.000736 + - - -0.005518 + - -0.002417 + - -0.001054 + - -0.0001809 + equation: CH2(19) + [CH]1CC1(1735) <=> CH2(19) + C3H5-A(246) + note: |- + Reaction index: Chemkin #1104; RMG #37739 + PDep reaction: PDepNetwork #367 + Flux pairs: [CH]1CC1(1735), C3H5-A(246); CH2(19), CH2(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.85 + - 1.387 + - -0.0562 + - -0.01661 + - - -0.07727 + - 0.03985 + - 0.01794 + - 0.003925 + - - -0.15 + - 0.02254 + - 0.01148 + - 0.00344 + - - -0.002313 + - 0.01369 + - 0.005767 + - 0.0008335 + - - 0.01335 + - 0.00359 + - 0.001376 + - 6.425e-05 + - - -0.01349 + - -0.001573 + - -0.0004522 + - 0.0001441 + equation: CH2(19) + [CH]1CC1(1735) <=> [CH2]C1CC1(2327) + note: |- + Reaction index: Chemkin #1105; RMG #37736 + PDep reaction: PDepNetwork #367 + Flux pairs: CH2(19), [CH2]C1CC1(2327); [CH]1CC1(1735), [CH2]C1CC1(2327); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.86 + - 1.328 + - -0.0895 + - -0.03004 + - - 0.03945 + - 0.03291 + - 0.0135 + - 0.001779 + - - -0.1029 + - 0.03017 + - 0.01602 + - 0.005428 + - - -0.1136 + - 0.02589 + - 0.0125 + - 0.003425 + - - -0.04567 + - 0.00879 + - 0.004113 + - 0.001011 + - - -0.0004466 + - -0.001941 + - -0.0006881 + - 2.601e-05 + equation: CH2(19) + [CH]1CC1(1735) <=> C4H71-4(337) + note: |- + Reaction index: Chemkin #1106; RMG #37737 + PDep reaction: PDepNetwork #367 + Flux pairs: CH2(19), C4H71-4(337); [CH]1CC1(1735), C4H71-4(337); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O2(1633) <=> C7H15O2(1283) + note: |- + Reaction index: Chemkin #1107; RMG #18132 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1633), C7H15O2(1283); + Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 46.1 + Ea: 14.53 + b: 3.21 +- equation: C7H15O2(1256) <=> C7H15O2(1464) + note: |- + Reaction index: Chemkin #1108; RMG #14231 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1256), C7H15O2(1464); + From training reaction 256 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H + Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: intra_H_migration + rate-constant: + A: 20340000.0 + Ea: 20.84 + b: 1.35 +- equation: H(3) + C7H15O2(1464) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #1109; RMG #30202 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1464), C7H16O2(1255); H(3), C7H16O2(1255); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N- + Sp-4R!H=3C_Sp-4R!H-3C + rate-constant: + A: 91749900000000.0 + Ea: 0.0 + b: 0.115 +- equation: H(3) + C7H16O2(1255) <=> H2(4) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1110; RMG #30209 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9.33e-05 + Ea: 3.5 + b: 4.87 +- equation: OH(6) + C7H16O2(1255) <=> H2O(8) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1111; RMG #30216 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1255), C7H15O2(1464); + Estimated using average of templates [C/H3/Cs\OneNonDe;O_pri_rad] + [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.9364935 + Ea: 1.248 + b: 3.77 +- equation: O(7) + C7H16O2(1255) <=> OH(6) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1112; RMG #30223 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1255), C7H15O2(1464); + Estimated using average of templates [C/H3/Cs\OneNonDe;O_atom_triplet] + [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule + [C/H3/Cs\H2\Cs|O;O_atom_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.3008338 + Ea: 4.08 + b: 4.05 +- equation: H2O2(10) + C7H15O2(1464) <=> HO2(9) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1113; RMG #30230 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1464), C7H16O2(1255); + From training reaction 4 used for H2O2;C_rad/H2/Cs\H2\Cs|Cs|O + Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 11.5 + Ea: 0.46 + b: 2.94 +- equation: HO2(9) + C7H15O2(1464) <=> O2(2) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1114; RMG #30237 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1464), C7H16O2(1255); + Estimated using template [X_H;C_rad/H2/Cs\H2\Cs|Cs|O] for rate rule [Orad_O_H;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 5.75 + Ea: 0.46 + b: 2.94 +- equation: C3H8(243) + C7H15O2(1464) <=> NC3H7(244) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1115; RMG #30252 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), NC3H7(244); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: CH3(17) + C7H16O2(1255) <=> CH4(18) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1116; RMG #30283 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1255), C7H15O2(1464); + Estimated using average of templates [C/H3/Cs\OneNonDe;C_methyl] + [C/H3/Cs\H2\Cs|O;Y_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_methyl] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.01366016 + Ea: 5.609 + b: 4.22 +- equation: C2H5(29) + C7H15O2(1464) <=> C2H4(22) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1117; RMG #30298 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: NC3H7O2H(249) + C7H15O2(1464) <=> NC3H7O2(248) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1118; RMG #30305 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: CH3CH2OOH(63) + C7H15O2(1464) <=> CH3CH2OO(41) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1119; RMG #30329 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: NC3H7(244) + C7H15O2(1464) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1120; RMG #30360 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C7H15O2(1464) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1121; RMG #30367 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + C7H15O2(1464) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1122; RMG #30398 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1464) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1123; RMG #30405 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1124; RMG #30412 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs\OneNonDe;Cs_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs] + Euclidian distance = 2.8284271247461903 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2.0 + Ea: 7.717 + b: 3.57 +- equation: C3H8(243) + C7H15O2(1464) <=> IC3H7(245) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1125; RMG #30419 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- equation: C5H11-1(562) + C7H15O2(1464) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1126; RMG #30434 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1464) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1127; RMG #30441 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1464) <=> C4H8-2(335) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1128; RMG #30448 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCC(873) + C7H15O2(1464) <=> C6H12(898) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #1129; RMG #30463 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCC(904) + C7H15O2(1464) <=> C6H12(898) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1130; RMG #30470 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1464) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1131; RMG #30477 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C7H15O2(1464) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1132; RMG #30484 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1464) <=> C7H14(1099) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #1133; RMG #30499 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCCC(874) + C7H15O2(1464) <=> C7H14(1099) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1134; RMG #30506 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1464) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1135; RMG #30513 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O2(1464) + n-heptane(1) <=> [CH2]CCCCCC(875) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1136; RMG #30520 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), [CH2]CCCCCC(875); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C7H15O2(1464) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1137; RMG #30559 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: C7H15O2(1464) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1138; RMG #30566 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: C7H15O2(1464) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1139; RMG #30590 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: C7H15O2(1464) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1140; RMG #30606 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: CCC[CH]CCC(872) + C7H15O2(1464) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1141; RMG #30629 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1464) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1142; RMG #30636 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2H(249) + C7H15O2(1464) <=> C3H6OOH1-2(259) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1143; RMG #30643 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1464) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1144; RMG #30650 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1464) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1145; RMG #30657 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H15O2(1464) <=> C3H5-A(246) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1146; RMG #30680 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: C7H15O2(1464) + C7H16O2(1246) <=> C7H15O2(1445) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1147; RMG #30751 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8-1(334) + C7H15O2(1464) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1148; RMG #30782 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1464) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1149; RMG #30789 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C7H15O2(1464) <=> C7H15O2(1465) + note: |- + Reaction index: Chemkin #1150; RMG #30840 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1464), C7H15O2(1465); + From training reaction 114 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC + Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- equation: C7H15O2(1464) + C7H16O2(1255) <=> C7H15O2(1465) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1151; RMG #31733 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH2(19) + C7H16O2(1255) <=> CH3(17) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1152; RMG #32314 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs\H2\Cs|O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H2\Cs|O;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9.33e-05 + Ea: 3.5 + b: 4.87 +- equation: C4H71-4(337) + C7H16O2(1255) <=> C4H8-1(334) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1153; RMG #34027 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs\OneNonDe;Cs_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs] + Euclidian distance = 2.8284271247461903 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2.0 + Ea: 7.717 + b: 3.57 +- equation: C5H11O4(618) <=> OH(6) + C5H10O3(643) + note: |- + Reaction index: Chemkin #1154; RMG #3663 + Library reaction: CurranPentane + Flux pairs: C5H11O4(618), OH(6); C5H11O4(618), C5H10O3(643); + rate-constant: + A: 7340000000.0 + Ea: 10.9 + b: 0.93 +- equation: O(7) + C[CH]CCCCC(874) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #1155; RMG #9516 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), C7H15O(1245); C[CH]CCCCC(874), C7H15O(1245); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: O(7) + C7H15O(1245) <=> C7H15O2(1247) + note: |- + Reaction index: Chemkin #1156; RMG #13683 + Template reaction: Birad_R_Recombination + Flux pairs: C7H15O(1245), C7H15O2(1247); O(7), C7H15O2(1247); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: OH(6) + C7H15O(1245) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #1157; RMG #18757 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H16O2(1246); C7H15O(1245), C7H16O2(1246); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C4H8O(1487) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #1158; RMG #24821 + Template reaction: R_Recombination + Flux pairs: C4H8O(1487), C7H15O(1245); NC3H7(244), C7H15O(1245); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- equation: H(3) + C7H14O(2126) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #1159; RMG #36267 + Template reaction: R_Recombination + Flux pairs: C7H14O(2126), C7H15O(1245); H(3), C7H15O(1245); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1245) <=> H2(4) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1160; RMG #36269 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + C7H15O(1245) <=> OH(6) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1161; RMG #36274 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + C7H15O(1245) <=> H2O(8) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1162; RMG #36282 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H14O(2126) <=> O2(2) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1163; RMG #36287 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H14O(2126) <=> HO2(9) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1164; RMG #36291 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C7H14O(2126) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1165; RMG #36293 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + C7H15O(1245) <=> C7H14O(2126) + n-heptane(1) + note: |- + Reaction index: Chemkin #1166; RMG #36295 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2126) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1167; RMG #36297 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1245) <=> C7H14O(2126) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1168; RMG #36299 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H14O(2126) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1169; RMG #36309 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H14O(2126) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1170; RMG #36320 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H14O(2126) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1171; RMG #36329 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H14O(2126) <=> C2H4(22) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1172; RMG #36342 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(2126), C7H15O(1245); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H14O(2126) <=> C6H12(898) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #1173; RMG #36349 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H15O(1245) <=> CH3(17) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1174; RMG #36364 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CCCC(904) + C7H14O(2126) <=> C6H12(898) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1175; RMG #36373 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(2126) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1176; RMG #36430 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H14O(2126) <=> C3H5-A(246) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1177; RMG #36466 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H14O(2126) <=> C4H8-2(335) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1178; RMG #36505 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(2126) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1179; RMG #36507 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(2126) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1180; RMG #36513 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + C7H15O(1245) <=> C4H8-1(334) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1181; RMG #36515 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H14O(2126) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1182; RMG #36535 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(2126) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1183; RMG #36564 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2126) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1184; RMG #36596 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1185; RMG #36598 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2126) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1186; RMG #36613 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1187; RMG #36615 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1188; RMG #36659 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1189; RMG #36670 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1190; RMG #36865 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1245) + C7H15O2(1445) <=> C7H14O(2126) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1191; RMG #36871 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H14O(2126) <=> NC3H7O2(248) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1192; RMG #36935 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1193; RMG #36937 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1194; RMG #36941 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H15O(1245) <=> CH4(18) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1195; RMG #36952 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + C7H15O(1245) <=> C3H8(243) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1196; RMG #37012 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O(1245) <=> C3H8(243) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1197; RMG #37014 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2126) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1198; RMG #37034 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2126) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #1199; RMG #37044 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1464) <=> C7H14O(2126) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1200; RMG #37048 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H14O(2126) <=> CH3CH2OO(41) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1201; RMG #37069 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2126) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1202; RMG #37080 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2126) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1203; RMG #37086 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: O(7) + C2H5(29) <=> H(3) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1204; RMG #237 + Library reaction: NOx2018 + Flux pairs: C2H5(29), CH3CHO(39); O(7), H(3); + rate-constant: + A: 53000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C2H4(22) <=> H(3) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1205; RMG #263 + Library reaction: NOx2018 + Flux pairs: C2H4(22), CH3CHO(39); OH(6), H(3); + rate-constants: + - A: 2.4e-07 + Ea: -2.051 + P: 0.01 atm + b: 5.3 + - A: 8.7e-05 + Ea: -0.618 + P: 0.025 atm + b: 4.57 + - A: 0.4 + Ea: 1.882 + P: 0.1 atm + b: 3.54 + - A: 0.024 + Ea: 1.723 + P: 1.0 atm + b: 3.91 + - A: 830000000.0 + Ea: 10.507 + P: 10.0 atm + b: 1.01 + - A: 6800000000.0 + Ea: 13.867 + P: 100.0 atm + b: 0.81 + type: pressure-dependent-Arrhenius +- equation: H(3) + CH3CH2O(40) <=> H2(4) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1206; RMG #376 + Library reaction: NOx2018 + Flux pairs: CH3CH2O(40), CH3CHO(39); H(3), H2(4); + rate-constant: + A: 7500000000.0 + Ea: 0.673 + b: 1.15 +- equation: OH(6) + CH3CH2O(40) <=> H2O(8) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1207; RMG #377 + Library reaction: NOx2018 + Flux pairs: CH3CH2O(40), CH3CHO(39); OH(6), H2O(8); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH3CH2O(40) <=> HO2(9) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1208; RMG #378 + Library reaction: NOx2018 + Flux pairs: CH3CH2O(40), CH3CHO(39); O2(2), HO2(9); + rate-constant: + A: 15000000000.0 + Ea: 0.645 + b: 0.0 +- equation: O2(2) + C2H5(29) <=> OH(6) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1209; RMG #1490 + Library reaction: CurranPentane + Flux pairs: C2H5(29), CH3CHO(39); O2(2), OH(6); + rate-constants: + - A: 4.908e-06 + Ea: 0.254 + P: 0.04 atm + b: 4.76 + - A: 0.06803 + Ea: 2.643 + P: 1.0 atm + b: 3.57 + - A: 826.5 + Ea: 5.285 + P: 10.0 atm + b: 2.41 + type: pressure-dependent-Arrhenius +- equation: CH3CH2OO(41) <=> OH(6) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1210; RMG #1491 + Library reaction: CurranPentane + Flux pairs: CH3CH2OO(41), OH(6); CH3CH2OO(41), CH3CHO(39); + rate-constants: + - A: 1.237e+35 + Ea: 36.36 + P: 0.04 atm + b: -9.42 + - A: 1.687e+36 + Ea: 38.7 + P: 1.0 atm + b: -9.22 + - A: 2.52e+41 + Ea: 43.71 + P: 10.0 atm + b: -10.2 + type: pressure-dependent-Arrhenius +- equation: O(7) + IC3H7(245) <=> CH3(17) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1211; RMG #1683 + Library reaction: CurranPentane + Flux pairs: IC3H7(245), CH3CHO(39); O(7), CH3(17); + rate-constant: + A: 48180000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C3H6(247) <=> CH3(17) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1212; RMG #1823 + Library reaction: CurranPentane + Flux pairs: C3H6(247), CH3CHO(39); OH(6), CH3(17); + rate-constants: + - A: 693000.0 + Ea: -0.536 + P: 0.0013 atm + b: 1.49 + - A: 5940.0 + Ea: -0.56 + P: 0.01 atm + b: 2.01 + - A: 1100.0 + Ea: -0.68 + P: 0.013 atm + b: 2.22 + - A: 107.0 + Ea: -0.759 + P: 0.025 atm + b: 2.5 + - A: 0.783 + Ea: -0.919 + P: 0.1 atm + b: 3.1 + - A: 0.307 + Ea: -0.946 + P: 0.1315 atm + b: 3.22 + - A: 0.000316 + Ea: -1.144 + P: 1.0 atm + b: 4.05 + - A: 7.59e-06 + Ea: -0.68 + P: 10.0 atm + b: 4.49 + - A: 5.45e-05 + Ea: 1.141 + P: 100.0 atm + b: 4.22 + type: pressure-dependent-Arrhenius +- equation: C5H10OOH2-4(589) => OH(6) + CH3CHO(39) + C3H6(247) + note: |- + Reaction index: Chemkin #1213; RMG #3546 + Library reaction: CurranPentane + Flux pairs: C5H10OOH2-4(589), OH(6); C5H10OOH2-4(589), CH3CHO(39); C5H10OOH2-4(589), C3H6(247); + rate-constant: + A: 1180000000.0 + Ea: 22.7 + b: 1.2 +- data: + - - 8.836 + - 1.355 + - -0.0692 + - -0.01948 + - - 0.8138 + - 0.1473 + - 0.06516 + - 0.01441 + - - -0.003955 + - -0.02281 + - -0.006666 + - 0.001049 + - - 0.03698 + - -0.004046 + - -0.002777 + - -0.001221 + - - 0.006372 + - 0.002259 + - 0.0008725 + - 5.111e-05 + - - -0.004072 + - 0.0006958 + - 0.0004367 + - 0.0001867 + equation: H(3) + CH3CHO(39) <=> CH3CH2O(40) + note: |- + Reaction index: Chemkin #1214; RMG #43250 + PDep reaction: PDepNetwork #428 + Flux pairs: H(3), CH3CH2O(40); CH3CHO(39), CH3CH2O(40); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -3.218 + - -0.589 + - -0.1192 + - -0.005915 + - - 8.675 + - 0.3979 + - 0.0341 + - -0.01177 + - - -0.2527 + - 0.04623 + - 0.0162 + - 0.001017 + - - -0.1167 + - -0.01934 + - 0.002179 + - 0.001577 + - - -0.04969 + - -0.01457 + - -0.001571 + - 0.0008167 + - - -0.02015 + - -0.004504 + - -0.000987 + - 0.0003304 + equation: CH2O(15) + C3H6(247) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1215; RMG #15297 + PDep reaction: PDepNetwork #154 + Flux pairs: C3H6(247), CH3CHO(39); CH2O(15), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.6488 + - 0.3587 + - -0.07099 + - 0.003496 + - - 7.981 + - 0.3649 + - -0.03485 + - -0.00802 + - - -0.5407 + - 0.124 + - -0.001618 + - -0.002951 + - - -0.1373 + - 0.01793 + - 0.002884 + - 0.0001013 + - - -0.024 + - -0.00939 + - 0.000774 + - 0.0006892 + - - 0.001592 + - -0.00925 + - -0.0003408 + - 0.0004225 + equation: C4H8O1-3(358) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1216; RMG #15528 + PDep reaction: PDepNetwork #178 + Flux pairs: C4H8O1-3(358), C2H4(22); C4H8O1-3(358), CH3CHO(39); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.64 + - -0.09179 + - -0.04628 + - -0.01478 + - - 1.667 + - 0.1101 + - 0.05283 + - 0.01479 + - - 0.04602 + - -0.02667 + - -0.01061 + - -0.001306 + - - 0.0135 + - -0.001536 + - -0.001736 + - -0.001177 + - - 0.005132 + - 0.002047 + - 0.0009989 + - 0.0002487 + - - 0.001239 + - 0.0002076 + - 0.0002082 + - 0.0001443 + equation: H(3) + CH3CHO(39) <=> CH2O(15) + CH3(17) + note: |- + Reaction index: Chemkin #1217; RMG #43252 + PDep reaction: PDepNetwork #428 + Flux pairs: CH3CHO(39), CH2O(15); H(3), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.509 + - 0.8967 + - -0.1132 + - -0.006034 + - - 0.2069 + - 0.4313 + - 0.02891 + - -0.01182 + - - -0.121 + - 0.03636 + - 0.01686 + - 0.0008767 + - - -0.1062 + - -0.02611 + - 0.0009885 + - 0.00153 + - - -0.05732 + - -0.01732 + - -0.002512 + - 0.0007211 + - - -0.02779 + - -0.005276 + - -0.001474 + - 0.0002628 + equation: C[CH]CC[O](996) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1218; RMG #24666 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), C2H4(22); C[CH]CC[O](996), CH3CHO(39); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.488 + - 0.8962 + - -0.1114 + - -0.006244 + - - 0.244 + - 0.4397 + - 0.0277 + - -0.01164 + - - -0.1396 + - 0.03279 + - 0.01747 + - 0.0009115 + - - -0.107 + - -0.02688 + - 0.0009018 + - 0.001547 + - - -0.05691 + - -0.01706 + - -0.002591 + - 0.0007145 + - - -0.02785 + - -0.005022 + - -0.001483 + - 0.0002541 + equation: C4H8O(1487) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1219; RMG #25472 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), C2H4(22); C4H8O(1487), CH3CHO(39); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O(7) + CH3CH2O(40) <=> OH(6) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1220; RMG #34764 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + CH3CH2O(40) <=> H2O2(10) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1221; RMG #34766 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + NC3H7(244) <=> CH3CHO(39) + C3H8(243) + note: |- + Reaction index: Chemkin #1222; RMG #34783 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + CH3CH2O(40) <=> CH4(18) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1223; RMG #34811 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: CH3CH2O(40) + NC3H7O2(248) <=> CH3CHO(39) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1224; RMG #34828 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + CH3CH2OO(41) <=> CH3CHO(39) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #1225; RMG #34849 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C3H6OOH1-3(260) <=> CH3CHO(39) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1226; RMG #34921 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2O(40) + IC3H7(245) <=> CH3CHO(39) + C3H8(243) + note: |- + Reaction index: Chemkin #1227; RMG #34928 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C[CH]CCCCC(874) <=> CH3CHO(39) + n-heptane(1) + note: |- + Reaction index: Chemkin #1228; RMG #34978 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + CC[CH]CCCC(871) <=> CH3CHO(39) + n-heptane(1) + note: |- + Reaction index: Chemkin #1229; RMG #34987 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + CCC[CH]CCC(872) <=> CH3CHO(39) + n-heptane(1) + note: |- + Reaction index: Chemkin #1230; RMG #35016 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + [CH2]CCCCCC(875) <=> CH3CHO(39) + n-heptane(1) + note: |- + Reaction index: Chemkin #1231; RMG #35022 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2O(40) + C7H15O2(1247) <=> CH3CHO(39) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1232; RMG #35062 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C7H15O2(1256) <=> CH3CHO(39) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1233; RMG #35071 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C7H15O2(1294) <=> CH3CHO(39) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1234; RMG #35098 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C7H15O2(1558) <=> CH3CHO(39) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1235; RMG #35116 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C3H6OOH1-2(259) <=> CH3CHO(39) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1236; RMG #35161 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C3H5-A(246) <=> CH3CHO(39) + C3H6(247) + note: |- + Reaction index: Chemkin #1237; RMG #35179 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 25244360000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2O(40) + C7H15O2(1445) <=> CH3CHO(39) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1238; RMG #35236 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C4H71-3(336) <=> CH3CHO(39) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1239; RMG #35248 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C4H71-3(336) <=> CH3CHO(39) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1240; RMG #35255 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2O(40) + C7H15O2(1465) <=> CH3CHO(39) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1241; RMG #35278 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2(19) + CH3CH2O(40) <=> CH3(17) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1242; RMG #35292 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: CH3CH2O(40) + C4H71-4(337) <=> CH3CHO(39) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1243; RMG #35299 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2O(40) + C7H14O(2126) <=> CH3CHO(39) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1244; RMG #37118 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C7H15O2(1464) <=> CH3CHO(39) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1245; RMG #40548 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CHO(39) + C5H11-1(562) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #1246; RMG #41219 + Template reaction: R_Addition_MultipleBond + Flux pairs: CH3CHO(39), C7H15O(1245); C5H11-1(562), C7H15O(1245); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: C7H15O2(1558) <=> OH(6) + C7H14O(1597) + note: |- + Reaction index: Chemkin #1247; RMG #16972 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1558), C7H14O(1597); C7H15O2(1558), OH(6); + From training reaction 9 used for R3OO_SS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R3OO_SS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 204000000000.0 + Ea: 18.13 + b: 0.0 +- equation: CH3CHO(39) + C5H10-1(565) <=> C7H14O(1597) + note: |- + Reaction index: Chemkin #1248; RMG #42534 + Template reaction: 2+2_cycloaddition + Flux pairs: CH3CHO(39), C7H14O(1597); C5H10-1(565), C7H14O(1597); + Estimated from node Root + rate-constant: + A: 3.51258e+27 + Ea: 61.778 + b: -4.734 +- equation: OH(6) + C7H14O(1601) <=> C7H15O2(1558) + note: |- + Reaction index: Chemkin #1249; RMG #16976 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1558); C7H14O(1601), C7H15O2(1558); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) <=> C7H14O(1597) + note: |- + Reaction index: Chemkin #1250; RMG #43308 + Template reaction: Birad_recombination + Flux pairs: C7H14O(1601), C7H14O(1597); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2586) <=> C7H14O(2126) + note: |- + Reaction index: Chemkin #1251; RMG #36252 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2586), C7H14O(2126); + Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: H(3) + C7H14O(2586) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #1252; RMG #41223 + Template reaction: R_Recombination + Flux pairs: C7H14O(2586), C7H15O(1245); H(3), C7H15O(1245); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1245) <=> H2(4) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1253; RMG #41240 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H15O(1245) <=> H2O(8) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1254; RMG #41249 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H15O(1245), C7H14O(2586); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H15O(1245) <=> OH(6) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1255; RMG #41255 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H14O(2586) <=> HO2(9) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1256; RMG #41263 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H14O(2586) <=> O2(2) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1257; RMG #41275 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H14O(2586), C7H15O(1245); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H15O(1245) <=> C3H8(243) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1258; RMG #41296 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H15O(1245) <=> CH4(18) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1259; RMG #41337 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H14O(2586) <=> C2H4(22) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1260; RMG #41356 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H14O(2586) <=> NC3H7O2(248) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1261; RMG #41367 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H14O(2586) <=> CH3CH2OO(41) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1262; RMG #41398 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C7H14O(2586) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1263; RMG #41440 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H14O(2586) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1264; RMG #41446 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9(328) + C7H14O(2586) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1265; RMG #41492 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(2586) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1266; RMG #41498 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1267; RMG #41513 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H15O(1245) <=> C3H8(243) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1268; RMG #41521 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H14O(2586) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1269; RMG #41539 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H14O(2586) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1270; RMG #41545 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H14O(2586) <=> C4H8-2(335) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1271; RMG #41556 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H14O(2586) <=> C6H12(898) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #1272; RMG #41576 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H14O(2586) <=> C6H12(898) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1273; RMG #41582 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2586) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1274; RMG #41602 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1275; RMG #41615 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1276; RMG #41633 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2586) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1277; RMG #41639 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2586) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1278; RMG #41657 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1245) <=> C7H14O(2586) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1279; RMG #41670 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2586) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1280; RMG #41730 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2586) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1281; RMG #41743 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2586) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1282; RMG #41778 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2586) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1283; RMG #41806 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H14O(2586), C7H15O(1245); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1284; RMG #41844 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2586) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1285; RMG #41850 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1286; RMG #41868 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1287; RMG #41873 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2586) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1288; RMG #41879 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H14O(2586) <=> C3H5-A(246) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1289; RMG #41910 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2586) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #1290; RMG #42000 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H14O(2586) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1291; RMG #42034 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H14O(2586) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1292; RMG #42039 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H14O(2586), C7H15O(1245); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2586) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #1293; RMG #42063 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H15O(1245) <=> CH3(17) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1294; RMG #42072 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C4H71-4(337) + C7H15O(1245) <=> C4H8-1(334) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1295; RMG #42102 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2586) + C7H15O(1245) <=> C7H14O(2126) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1296; RMG #42151 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1464) <=> C7H14O(2586) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1297; RMG #42199 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H15O(1245), C7H14O(2586); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2586) <=> CH3CHO(39) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1298; RMG #42516 + Template reaction: 1,4_Linear_birad_scission + Flux pairs: C7H14O(2586), CH3CHO(39); C7H14O(2586), C5H10-1(565); + From training reaction 0 used for RJJ + Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission + rate-constant: + A: 5422380000000.0 + Ea: 12.45 + b: -0.045 +- equation: CH3CH2O(40) + C7H14O(2586) <=> CH3CHO(39) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1299; RMG #43223 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2586) <=> C7H14O(1597) + note: |- + Reaction index: Chemkin #1300; RMG #43307 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2586), C7H14O(1597); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- equation: C3H8(243) + PC4H9O2(330) <=> NC3H7(244) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1301; RMG #2123 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C3H8(243), NC3H7(244); + rate-constant: + A: 17000000000000.0 + Ea: 20.46 + b: 0.0 +- equation: C3H8(243) + PC4H9O2(330) <=> IC3H7(245) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1302; RMG #2124 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C3H8(243), IC3H7(245); + rate-constant: + A: 2000000000000.0 + Ea: 17.0 + b: 0.0 +- equation: C4H8-1(334) + PC4H9O2(330) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1303; RMG #2166 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C4H8-1(334), C4H71-3(336); + rate-constant: + A: 1400000000000.0 + Ea: 14.9 + b: 0.0 +- equation: C4H8-2(335) + PC4H9O2(330) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1304; RMG #2180 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C4H8-2(335), C4H71-3(336); + rate-constant: + A: 3200000000000.0 + Ea: 14.9 + b: 0.0 +- equation: H2(4) + PC4H9O2(330) <=> H(3) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1305; RMG #2377 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); H2(4), H(3); + rate-constant: + A: 30100000000000.0 + Ea: 26.03 + b: 0.0 +- equation: HO2(9) + PC4H9O2(330) <=> O2(2) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1306; RMG #2392 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); HO2(9), O2(2); + rate-constant: + A: 17500000000.0 + Ea: -3.275 + b: 0.0 +- equation: C3H6(247) + PC4H9O2(330) <=> C3H5-A(246) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1307; RMG #2393 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C3H6(247), C3H5-A(246); + rate-constant: + A: 0.0535 + Ea: 13.288 + b: 4.207 +- equation: CH4(18) + PC4H9O2(330) <=> CH3(17) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1308; RMG #2401 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); CH4(18), CH3(17); + rate-constant: + A: 11200000000000.0 + Ea: 24.64 + b: 0.0 +- equation: H2O2(10) + PC4H9O2(330) <=> HO2(9) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1309; RMG #2405 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); H2O2(10), HO2(9); + rate-constant: + A: 2400000000000.0 + Ea: 10.0 + b: 0.0 +- equation: O(7) + PC4H9O2H(331) <=> OH(6) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1310; RMG #5142 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + PC4H9O2H(331) <=> H2O(8) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1311; RMG #5153 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: PC4H9O2H(331) + CC[CH]CCCC(871) <=> PC4H9O2(330) + n-heptane(1) + note: |- + Reaction index: Chemkin #1312; RMG #5158 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + CCC[CH]CCC(872) <=> PC4H9O2(330) + n-heptane(1) + note: |- + Reaction index: Chemkin #1313; RMG #5159 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C[CH]CCCCC(874) <=> PC4H9O2(330) + n-heptane(1) + note: |- + Reaction index: Chemkin #1314; RMG #5160 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + [CH2]CCCCCC(875) <=> PC4H9O2(330) + n-heptane(1) + note: |- + Reaction index: Chemkin #1315; RMG #5161 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + PC4H9O2(330) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1316; RMG #5166 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + PC4H9O2(330) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1317; RMG #5175 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: PC4H9O2(330) + C5H11-1(562) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1318; RMG #5183 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + PC4H9O2(330) <=> C2H4(22) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1319; RMG #5192 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: PC4H9O2(330) + [CH2]CCCCC(873) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1320; RMG #5199 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + PC4H9O2H(331) <=> CH3(17) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1321; RMG #5209 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: PC4H9O2(330) + C[CH]CCCC(904) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1322; RMG #5216 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: PC4H9O2(330) + C5H11-2(563) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1323; RMG #5624 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.887 + b: 0.0 +- equation: H(3) + PC4H9O2H(331) <=> H2(4) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1324; RMG #5889 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); H(3), H2(4); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\Cs|O;Y_rad] for rate rule [C/H2/Cs/Cs\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 40.73635 + Ea: 1.129 + b: 3.56 +- equation: O(7) + PC4H9O2H(331) <=> OH(6) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1325; RMG #5892 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); O(7), OH(6); + From training reaction 784 used for C/H2/Cs/Cs\Cs|O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 169.0 + Ea: 13.72 + b: 3.43 +- equation: OH(6) + PC4H9O2H(331) <=> H2O(8) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1326; RMG #5903 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); OH(6), H2O(8); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C4H8OOH1-3(363) <=> O2(2) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1327; RMG #5906 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C4H8OOH1-3(363) <=> HO2(9) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1328; RMG #5910 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C4H8OOH1-3(363) + n-heptane(1) <=> PC4H9O2H(331) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #1329; RMG #5911 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-3(363) + n-heptane(1) <=> PC4H9O2H(331) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #1330; RMG #5912 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-3(363) + n-heptane(1) <=> PC4H9O2H(331) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #1331; RMG #5913 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O2H(331) + [CH2]CCCCCC(875) <=> C4H8OOH1-3(363) + n-heptane(1) + note: |- + Reaction index: Chemkin #1332; RMG #5914 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C4H8OOH1-3(363) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1333; RMG #5922 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C4H8OOH1-3(363) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1334; RMG #5932 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H8OOH1-3(363) + C5H11-1(562) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1335; RMG #5941 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C4H8OOH1-3(363) <=> C2H4(22) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1336; RMG #5951 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: C4H8OOH1-3(363) + [CH2]CCCCC(873) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1337; RMG #5959 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + PC4H9O2H(331) <=> CH3(17) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1338; RMG #5970 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); CH2(19), CH3(17); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\Cs|O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\Cs|O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 15.97467 + Ea: 10.595 + b: 3.445 +- equation: C4H8OOH1-3(363) + C[CH]CCCC(904) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1339; RMG #5978 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + C5H11-2(563) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1340; RMG #6030 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C4H8OOH1-3(363) <=> C3H5-A(246) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1341; RMG #6254 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + PC4H9O2(330) <=> C4H8-2(335) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1342; RMG #6864 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + PC4H9O2(330) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1343; RMG #6865 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.918 + b: 0.0 +- equation: SC4H9(329) + C4H8OOH1-3(363) <=> C4H8-2(335) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1344; RMG #6908 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C4H8OOH1-3(363) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1345; RMG #6909 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + PC4H9O2H(331) <=> C4H8-1(334) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1346; RMG #7112 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8-1(334) + C4H8OOH1-3(363) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1347; RMG #7180 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + PC4H9O2H(331) <=> C4H8-1(334) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1348; RMG #7181 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + PC4H9O2(330) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1349; RMG #7582 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.719 + b: 0.0 +- equation: IC3H7(245) + C4H8OOH1-3(363) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1350; RMG #7618 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C4H8OOH1-3(363) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1351; RMG #8536 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O2(330) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1352; RMG #9625 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1353; RMG #9626 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: C4H8OOH1-3(363) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1354; RMG #9681 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H8OOH1-3(363) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1355; RMG #9682 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1356; RMG #10017 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1357; RMG #10018 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C4H8OOH1-3(363) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1358; RMG #10073 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H8OOH1-3(363) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1359; RMG #10074 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: PC4H9O2(330) + CCC[CH]CCC(872) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1360; RMG #11361 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + CCC[CH]CCC(872) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1361; RMG #11402 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: PC4H9O2(330) + [CH2]CCCCCC(875) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1362; RMG #11715 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + [CH2]CCCCCC(875) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1363; RMG #11771 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: H(3) + PC4H9O2H(331) <=> H2(4) + C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #1364; RMG #12758 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); H(3), H2(4); + Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 8319.121 + Ea: 6.496 + b: 2.718 +- equation: O(7) + PC4H9O2H(331) <=> OH(6) + C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #1365; RMG #12760 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); O(7), OH(6); + Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 970.0 + Ea: 4.66 + b: 3.23 +- equation: OH(6) + PC4H9O2H(331) <=> H2O(8) + C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #1366; RMG #12772 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); OH(6), H2O(8); + Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 9400.0 + Ea: -1.004 + b: 2.67 +- equation: HO2(9) + C4H8OOH1-4(364) <=> O2(2) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1367; RMG #12774 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H2/Cs\H2\Cs|Cs#O] for rate rule [Orad_O_H;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 2.88 + Ea: 0.75 + b: 3.16 +- equation: H2O2(10) + C4H8OOH1-4(364) <=> HO2(9) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1368; RMG #12779 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); H2O2(10), HO2(9); + From training reaction 0 used for H2O2;C_rad/H2/Cs\H2\Cs|Cs#O + Exact match found for rate rule [H2O2;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5.76 + Ea: 0.75 + b: 3.16 +- equation: C4H8OOH1-4(364) + n-heptane(1) <=> PC4H9O2H(331) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #1369; RMG #12780 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); n-heptane(1), CC[CH]CCCC(871); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + n-heptane(1) <=> PC4H9O2H(331) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #1370; RMG #12781 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); n-heptane(1), CCC[CH]CCC(872); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + n-heptane(1) <=> PC4H9O2H(331) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #1371; RMG #12782 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); n-heptane(1), C[CH]CCCCC(874); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + n-heptane(1) <=> PC4H9O2H(331) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #1372; RMG #12783 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: PC4H9(328) + C4H8OOH1-4(364) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1373; RMG #12790 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C4H8OOH1-4(364) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1374; RMG #12800 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C5H11-1(562) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1375; RMG #12809 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C4H8OOH1-4(364) <=> C2H4(22) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1376; RMG #12819 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: C4H8OOH1-4(364) + [CH2]CCCCC(873) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1377; RMG #12827 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + PC4H9O2H(331) <=> CH3(17) + C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #1378; RMG #12838 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\OneNonDe;Y_1centerbirad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 970.0 + Ea: 4.66 + b: 3.23 +- equation: C4H8OOH1-4(364) + C[CH]CCCC(904) <=> PC4H9O2H(331) + C6H12(898) + note: |- + Reaction index: Chemkin #1379; RMG #12846 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C5H11-2(563) <=> PC4H9O2H(331) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1380; RMG #12898 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C4H8OOH1-4(364) <=> C3H5-A(246) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1381; RMG #12937 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C3H6(247), C3H5-A(246); + Estimated using template [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: SC4H9(329) + C4H8OOH1-4(364) <=> C4H8-2(335) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1382; RMG #12965 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C4H8OOH1-4(364) <=> C4H8-1(334) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1383; RMG #12966 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C4H8OOH1-4(364) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1384; RMG #12984 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C4H8-1(334), C4H71-3(336); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C4H8-1(334) + C4H8OOH1-4(364) <=> C4H71-4(337) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1385; RMG #12985 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C4H8-1(334), C4H71-4(337); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: IC3H7(245) + C4H8OOH1-4(364) <=> C3H6(247) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1386; RMG #13000 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C4H8OOH1-4(364) <=> C4H71-3(336) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1387; RMG #13038 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C4H8OOH1-4(364) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1388; RMG #13068 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C[CH]CCCCC(874) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1389; RMG #13069 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1390; RMG #13080 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + CC[CH]CCCC(871) <=> PC4H9O2H(331) + C7H14(1101) + note: |- + Reaction index: Chemkin #1391; RMG #13081 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + CCC[CH]CCC(872) <=> PC4H9O2H(331) + C7H14(1160) + note: |- + Reaction index: Chemkin #1392; RMG #13120 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + [CH2]CCCCCC(875) <=> PC4H9O2H(331) + C7H14(1099) + note: |- + Reaction index: Chemkin #1393; RMG #13129 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2H(331) + C7H15O2(1247) <=> PC4H9O2(330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1394; RMG #18877 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: PC4H9O2H(331) + C7H15O2(1445) <=> PC4H9O2(330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1395; RMG #18880 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1396; RMG #18917 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #1397; RMG #18920 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1398; RMG #19102 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1247); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: C4H8OOH1-4(364) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #1399; RMG #19105 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1445); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2(248) + PC4H9O2H(331) <=> NC3H7O2H(249) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1400; RMG #23072 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); NC3H7O2(248), NC3H7O2H(249); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + PC4H9O2H(331) <=> NC3H7O2H(249) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1401; RMG #23073 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + PC4H9O2H(331) <=> NC3H7O2H(249) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1402; RMG #23075 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C4H8OOH1-3(363) <=> NC3H7O2(248) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1403; RMG #23092 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + PC4H9O2H(331) <=> NC3H7O2H(249) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1404; RMG #23093 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + PC4H9O2H(331) <=> NC3H7O2H(249) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1405; RMG #23095 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2H(249) + C4H8OOH1-4(364) <=> NC3H7O2(248) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1406; RMG #23143 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); NC3H7O2H(249), NC3H7O2(248); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: NC3H7O2H(249) + C4H8OOH1-4(364) <=> C3H6OOH1-2(259) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1407; RMG #23144 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2H(249) + C4H8OOH1-4(364) <=> C3H6OOH1-3(260) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1408; RMG #23146 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); NC3H7O2H(249), C3H6OOH1-3(260); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: CH3(17) + PC4H9O2H(331) <=> CH4(18) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1409; RMG #23809 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); CH3(17), CH4(18); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + PC4H9O2H(331) <=> CH4(18) + C4H8OOH1-4(364) + note: |- + Reaction index: Chemkin #1410; RMG #23816 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); CH3(17), CH4(18); + 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 3.0 + family: H_Abstraction + rate-constant: + A: 2.0 + Ea: 7.717 + b: 3.57 +- equation: IC3H7(245) + PC4H9O2H(331) <=> C3H8(243) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1411; RMG #27903 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); IC3H7(245), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + PC4H9O2H(331) <=> C3H8(243) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1412; RMG #27904 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); NC3H7(244), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H8(243) + C4H8OOH1-4(364) <=> IC3H7(245) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1413; RMG #27921 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C3H8(243), IC3H7(245); + Estimated using template [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- equation: C3H8(243) + C4H8OOH1-4(364) <=> NC3H7(244) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1414; RMG #27922 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C3H8(243), NC3H7(244); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: PC4H9O2H(331) + C7H15O2(1256) <=> PC4H9O2(330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1415; RMG #30306 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: PC4H9O2H(331) + C7H15O2(1465) <=> PC4H9O2(330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1416; RMG #30311 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H15O2(1464) <=> PC4H9O2(330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1417; RMG #30313 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: C4H8OOH1-3(363) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1418; RMG #30346 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #1419; RMG #30351 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O2H(331) + C7H15O2(1464) <=> C4H8OOH1-3(363) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1420; RMG #30353 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1421; RMG #30529 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1256); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: C4H8OOH1-4(364) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #1422; RMG #30534 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1465); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #1423; RMG #30536 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: CH3CH2OOH(63) + PC4H9O2(330) <=> CH3CH2OO(41) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1424; RMG #31784 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2(330), PC4H9O2H(331); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C4H8OOH1-3(363) <=> CH3CH2OO(41) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1425; RMG #31798 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C4H8OOH1-4(364) <=> CH3CH2OO(41) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1426; RMG #31855 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: PC4H9O2H(331) + C7H15O2(1294) <=> PC4H9O2(330) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1427; RMG #32445 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1294), C7H16O2(1293); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: PC4H9O2H(331) + C7H15O2(1558) <=> PC4H9O2(330) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1428; RMG #32448 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1293) <=> PC4H9O2H(331) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1429; RMG #32468 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1293) <=> PC4H9O2H(331) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1430; RMG #32471 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1293) <=> PC4H9O2H(331) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1431; RMG #32559 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1293), C7H15O2(1294); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_sec;C_rad/H2/Cs] for rate rule [ROOH_sec;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: C4H8OOH1-4(364) + C7H16O2(1293) <=> PC4H9O2H(331) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1432; RMG #32562 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + PC4H9O2(330) <=> CH3CHO(39) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1433; RMG #34834 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C4H8OOH1-3(363) <=> CH3CHO(39) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1434; RMG #34870 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C4H8OOH1-4(364) <=> CH3CHO(39) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1435; RMG #35047 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH2OOH(35) + NC3H7(244) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1436; RMG #37182 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), PC4H9O2H(331); NC3H7(244), PC4H9O2H(331); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: PC4H9O2H(331) + C7H14O(2126) <=> PC4H9O2(330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1437; RMG #41377 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H14O(2586) <=> PC4H9O2(330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1438; RMG #41378 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1439; RMG #41434 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H15O(1245), C7H14O(2126); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-3(363) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1440; RMG #41435 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(2126) + note: |- + Reaction index: Chemkin #1441; RMG #41699 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H15O(1245), C7H14O(2126); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(2586) + note: |- + Reaction index: Chemkin #1442; RMG #41700 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H15O(1245), C7H14O(2586); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- data: + - - 11.3 + - 0.05056 + - -0.01751 + - 0.002725 + - - 0.2111 + - 0.09332 + - -0.03181 + - 0.004694 + - - -0.008142 + - 0.07299 + - -0.02358 + - 0.002846 + - - -0.02655 + - 0.04757 + - -0.0137 + - 0.0008504 + - - -0.01789 + - 0.02474 + - -0.005439 + - -0.0004876 + - - -0.008052 + - 0.00906 + - -0.0004611 + - -0.0009367 + equation: HO2(9) + PC4H9(328) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1443; RMG #46006 + PDep reaction: PDepNetwork #39 + Flux pairs: HO2(9), PC4H9O2H(331); PC4H9(328), PC4H9O2H(331); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.22 + - -1.262 + - -0.05385 + - 0.002265 + - - 2.98 + - 0.4045 + - -0.08445 + - 0.0006656 + - - 0.2803 + - 0.2437 + - -0.03549 + - -0.005726 + - - -0.1186 + - 0.09017 + - 0.002841 + - -0.007274 + - - -0.08403 + - 0.003211 + - 0.0147 + - -0.003656 + - - -0.02302 + - -0.02043 + - 0.008965 + - 0.0004772 + equation: H(3) + PC4H9O2(330) <=> HO2(9) + PC4H9(328) + note: |- + Reaction index: Chemkin #1444; RMG #46015 + PDep reaction: PDepNetwork #69 + Flux pairs: PC4H9O2(330), PC4H9(328); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.669 + - -1.307 + - -0.04965 + - 0.003549 + - - 2.168 + - 0.3321 + - -0.0803 + - 0.003527 + - - 0.2343 + - 0.2081 + - -0.03914 + - -0.002925 + - - -0.1109 + - 0.08565 + - -0.004323 + - -0.005797 + - - -0.08504 + - 0.01124 + - 0.009834 + - -0.003882 + - - -0.02737 + - -0.01366 + - 0.008164 + - -0.0004875 + equation: CH3(17) + C3H6OOH1-3(260) <=> HO2(9) + PC4H9(328) + note: |- + Reaction index: Chemkin #1445; RMG #46031 + PDep reaction: PDepNetwork #112 + Flux pairs: C3H6OOH1-3(260), PC4H9(328); CH3(17), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.07 + - -1.225 + - -0.06124 + - 0.002366 + - - 2.089 + - 0.4551 + - -0.09021 + - -0.001047 + - - 0.1754 + - 0.2501 + - -0.02848 + - -0.008795 + - - -0.116 + - 0.0735 + - 0.01179 + - -0.008448 + - - -0.07343 + - -0.01108 + - 0.01769 + - -0.002524 + - - -0.01812 + - -0.02426 + - 0.007173 + - 0.001831 + equation: H(3) + C4H8OOH1-3(363) <=> HO2(9) + PC4H9(328) + note: |- + Reaction index: Chemkin #1446; RMG #46023 + PDep reaction: PDepNetwork #80 + Flux pairs: C4H8OOH1-3(363), PC4H9(328); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.81 + - -1.207 + - -0.06348 + - 0.002147 + - - 1.972 + - 0.4782 + - -0.09107 + - -0.002163 + - - 0.1561 + - 0.2544 + - -0.02485 + - -0.01007 + - - -0.1179 + - 0.06811 + - 0.01537 + - -0.008669 + - - -0.07115 + - -0.01601 + - 0.0186 + - -0.00188 + - - -0.01653 + - -0.0256 + - 0.006336 + - 0.002373 + equation: H(3) + C4H8OOH1-4(364) <=> HO2(9) + PC4H9(328) + note: |- + Reaction index: Chemkin #1447; RMG #46039 + PDep reaction: PDepNetwork #128 + Flux pairs: C4H8OOH1-4(364), PC4H9(328); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.37 + - 0.1238 + - -0.03578 + - 0.003714 + - - 0.192 + - 0.2203 + - -0.06134 + - 0.005323 + - - -0.06652 + - 0.1538 + - -0.0374 + - 0.0008877 + - - -0.05911 + - 0.0805 + - -0.0134 + - -0.002431 + - - -0.02648 + - 0.02662 + - 0.001078 + - -0.002941 + - - -0.005132 + - -0.0002108 + - 0.005197 + - -0.001517 + equation: H(3) + PC4H9O2(330) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1448; RMG #46014 + PDep reaction: PDepNetwork #69 + Flux pairs: H(3), PC4H9O2H(331); PC4H9O2(330), PC4H9O2H(331); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.07 + - -1.226 + - -0.05989 + - 0.002031 + - - 3.727 + - 0.4549 + - -0.0893 + - -0.001125 + - - 0.1844 + - 0.2538 + - -0.02942 + - -0.008442 + - - -0.1452 + - 0.07689 + - 0.01105 + - -0.008349 + - - -0.08417 + - -0.01012 + - 0.01785 + - -0.002694 + - - -0.02091 + - -0.0248 + - 0.007593 + - 0.001715 + equation: H(3) + PC4H9O2(330) <=> CH3(17) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #1449; RMG #46016 + PDep reaction: PDepNetwork #69 + Flux pairs: PC4H9O2(330), C3H6OOH1-3(260); H(3), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.326 + - -1.151 + - -0.06752 + - 0.0006951 + - - 3.059 + - 0.5557 + - -0.08946 + - -0.00626 + - - 0.2557 + - 0.2702 + - -0.01143 + - -0.0135 + - - -0.1092 + - 0.05134 + - 0.02672 + - -0.008399 + - - -0.06236 + - -0.03146 + - 0.02065 + - 0.0006988 + - - -0.01154 + - -0.02951 + - 0.003103 + - 0.004033 + equation: H(3) + C4H8OOH1-3(363) <=> H(3) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1450; RMG #46024 + PDep reaction: PDepNetwork #80 + Flux pairs: C4H8OOH1-3(363), PC4H9O2(330); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.16 + - -1.136 + - -0.06917 + - 0.0005461 + - - 2.884 + - 0.5731 + - -0.08877 + - -0.007333 + - - 0.2419 + - 0.2698 + - -0.007036 + - -0.01444 + - - -0.1095 + - 0.04472 + - 0.02955 + - -0.008058 + - - -0.06016 + - -0.03516 + - 0.02043 + - 0.001597 + - - -0.01052 + - -0.02958 + - 0.001851 + - 0.004418 + equation: H(3) + C4H8OOH1-4(364) <=> H(3) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1451; RMG #46040 + PDep reaction: PDepNetwork #128 + Flux pairs: C4H8OOH1-4(364), PC4H9O2(330); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.56 + - 0.1672 + - -0.04699 + - 0.004594 + - - -0.1905 + - 0.288 + - -0.07635 + - 0.005369 + - - -0.1497 + - 0.1822 + - -0.03871 + - -0.001474 + - - -0.07558 + - 0.07815 + - -0.006727 + - -0.004924 + - - -0.02309 + - 0.01402 + - 0.007203 + - -0.003738 + - - 0.0004763 + - -0.00911 + - 0.007073 + - -0.0008494 + equation: H(3) + C4H8OOH1-3(363) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1452; RMG #46022 + PDep reaction: PDepNetwork #80 + Flux pairs: H(3), PC4H9O2H(331); C4H8OOH1-3(363), PC4H9O2H(331); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.19 + - -1.192 + - -0.06616 + - 0.002022 + - - 2.537 + - 0.4977 + - -0.09241 + - -0.003161 + - - 0.1292 + - 0.2545 + - -0.02116 + - -0.01129 + - - -0.1379 + - 0.05992 + - 0.0188 + - -0.008759 + - - -0.07472 + - -0.02151 + - 0.01903 + - -0.001113 + - - -0.01743 + - -0.02641 + - 0.005154 + - 0.002905 + equation: H(3) + C4H8OOH1-3(363) <=> CH3(17) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #1453; RMG #46025 + PDep reaction: PDepNetwork #80 + Flux pairs: C4H8OOH1-3(363), C3H6OOH1-3(260); H(3), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.078 + - -1.109 + - -0.07382 + - 0.0006776 + - - 3.562 + - 0.5995 + - -0.0878 + - -0.009411 + - - 0.2247 + - 0.261 + - 0.00202 + - -0.01634 + - - -0.104 + - 0.02933 + - 0.03409 + - -0.007032 + - - -0.05406 + - -0.04091 + - 0.0187 + - 0.0035 + - - -0.009535 + - -0.02813 + - -0.0009079 + - 0.004949 + equation: H(3) + C4H8OOH1-4(364) <=> H(3) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #1454; RMG #46042 + PDep reaction: PDepNetwork #128 + Flux pairs: C4H8OOH1-4(364), C4H8OOH1-3(363); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.97 + - 0.08744 + - -0.0289 + - 0.004127 + - - -0.4594 + - 0.1567 + - -0.05034 + - 0.006477 + - - -0.1439 + - 0.1119 + - -0.03261 + - 0.002578 + - - -0.06363 + - 0.06167 + - -0.01409 + - -0.0007522 + - - -0.02542 + - 0.0233 + - -0.001835 + - -0.001978 + - - -0.006395 + - 0.002686 + - 0.002906 + - -0.00146 + equation: CH3(17) + C3H6OOH1-3(260) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1455; RMG #46030 + PDep reaction: PDepNetwork #112 + Flux pairs: CH3(17), PC4H9O2H(331); C3H6OOH1-3(260), PC4H9O2H(331); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.99 + - -1.176 + - -0.06804 + - 0.001803 + - - 2.367 + - 0.518 + - -0.09238 + - -0.004321 + - - 0.116 + - 0.2567 + - -0.01713 + - -0.01242 + - - -0.1389 + - 0.05421 + - 0.02195 + - -0.008692 + - - -0.07264 + - -0.02562 + - 0.01934 + - -0.0003363 + - - -0.01618 + - -0.02706 + - 0.004122 + - 0.003366 + equation: H(3) + C4H8OOH1-4(364) <=> CH3(17) + C3H6OOH1-3(260) + note: |- + Reaction index: Chemkin #1456; RMG #46041 + PDep reaction: PDepNetwork #128 + Flux pairs: C4H8OOH1-4(364), C3H6OOH1-3(260); H(3), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 14.15 + - 0.1857 + - -0.05066 + - 0.004578 + - - -0.2285 + - 0.3165 + - -0.08067 + - 0.004713 + - - -0.1657 + - 0.1942 + - -0.03803 + - -0.002739 + - - -0.07944 + - 0.07793 + - -0.003781 + - -0.005816 + - - -0.02185 + - 0.009972 + - 0.009293 + - -0.003799 + - - 0.002239 + - -0.01182 + - 0.007436 + - -0.0004624 + equation: H(3) + C4H8OOH1-4(364) <=> PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1457; RMG #46038 + PDep reaction: PDepNetwork #128 + Flux pairs: H(3), PC4H9O2H(331); C4H8OOH1-4(364), PC4H9O2H(331); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C4H8OOH1-3(363) + PC4H9O2H(331) <=> PC4H9O2(330) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1458; RMG #46090 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-4(364) + PC4H9O2H(331) <=> PC4H9O2(330) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1459; RMG #46092 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: C4H8OOH1-4(364) + PC4H9O2H(331) <=> C4H8OOH1-3(363) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1460; RMG #46112 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2(248) + PC4H9(328) <=> NC3H7O(325) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1461; RMG #2369 + Library reaction: CurranPentane + Flux pairs: PC4H9(328), PC4H9O(360); NC3H7O2(248), NC3H7O(325); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: PC4H9O2(330) + PC4H9O2(330) => O2(2) + PC4H9O(360) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1462; RMG #2407 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); PC4H9O2(330), O2(2); PC4H9O2(330), PC4H9O(360); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: NC3H7O2(248) + PC4H9O2(330) => O2(2) + NC3H7O(325) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1463; RMG #2409 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); NC3H7O2(248), O2(2); NC3H7O2(248), NC3H7O(325); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: CH3CH2OO(41) + PC4H9O2(330) => O2(2) + CH3CH2O(40) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1464; RMG #2411 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); CH3CH2OO(41), O2(2); CH3CH2OO(41), CH3CH2O(40); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: C2H5(29) + PC4H9O2(330) <=> CH3CH2O(40) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1465; RMG #2415 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); C2H5(29), CH3CH2O(40); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: NC3H7(244) + PC4H9O2(330) <=> NC3H7O(325) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1466; RMG #2417 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); NC3H7(244), NC3H7O(325); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: PC4H9(328) + PC4H9O2(330) <=> PC4H9O(360) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1467; RMG #2418 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); PC4H9(328), PC4H9O(360); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: HO2(9) + PC4H9(328) <=> OH(6) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1468; RMG #2421 + Library reaction: CurranPentane + Flux pairs: PC4H9(328), PC4H9O(360); HO2(9), OH(6); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: PC4H9O2H(331) <=> OH(6) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1469; RMG #2425 + Library reaction: CurranPentane + Flux pairs: PC4H9O2H(331), OH(6); PC4H9O2H(331), PC4H9O(360); + Ea raised from 177.8 to 179.8 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 1.5e+16 + Ea: 42.984 + b: 0.0 +- equation: CH2O(15) + NC3H7(244) <=> PC4H9O(360) + note: |- + Reaction index: Chemkin #1470; RMG #2427 + Library reaction: CurranPentane + Flux pairs: CH2O(15), PC4H9O(360); NC3H7(244), PC4H9O(360); + rate-constant: + A: 50000000000.0 + Ea: 3.457 + b: 0.0 +- data: + - - 13.18 + - 0.1208 + - -0.02867 + - 0.001741 + - - 0.2201 + - 0.214 + - -0.04851 + - 0.002099 + - - -0.06722 + - 0.1473 + - -0.02816 + - -0.0006539 + - - -0.06125 + - 0.07528 + - -0.008684 + - -0.00231 + - - -0.02786 + - 0.02433 + - 0.001879 + - -0.00197 + - - -0.006457 + - 0.0005493 + - 0.003808 + - -0.0006257 + equation: O(7) + PC4H9O(360) <=> PC4H9O2(330) + note: |- + Reaction index: Chemkin #1471; RMG #47275 + PDep reaction: PDepNetwork #486 + Flux pairs: O(7), PC4H9O2(330); PC4H9O(360), PC4H9O2(330); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + PC4H9O(360) <=> H2(4) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1472; RMG #23887 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + PC4H9O(360) <=> OH(6) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1473; RMG #23892 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + PC4H9O(360) <=> H2O(8) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1474; RMG #23900 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C[CH]CC[O](996) <=> O2(2) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1475; RMG #23905 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C[CH]CC[O](996) <=> HO2(9) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1476; RMG #23909 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C[CH]CC[O](996) + n-heptane(1) <=> PC4H9O(360) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #1477; RMG #23911 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + CCC[CH]CCC(872) <=> C[CH]CC[O](996) + n-heptane(1) + note: |- + Reaction index: Chemkin #1478; RMG #23913 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CC[O](996) + n-heptane(1) <=> PC4H9O(360) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #1479; RMG #23915 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + [CH2]CCCCCC(875) <=> C[CH]CC[O](996) + n-heptane(1) + note: |- + Reaction index: Chemkin #1480; RMG #23917 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C[CH]CC[O](996) + PC4H9(328) <=> C4H8-1(334) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1481; RMG #23926 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C[CH]CC[O](996) <=> C3H6(247) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1482; RMG #23939 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + C5H11-1(562) <=> PC4H9O(360) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1483; RMG #23950 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C[CH]CC[O](996) <=> C2H4(22) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1484; RMG #23963 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: C[CH]CC[O](996) + [CH2]CCCCC(873) <=> PC4H9O(360) + C6H12(898) + note: |- + Reaction index: Chemkin #1485; RMG #23972 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + PC4H9O(360) <=> CH3(17) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1486; RMG #23987 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CC[O](996) + C[CH]CCCC(904) <=> PC4H9O(360) + C6H12(898) + note: |- + Reaction index: Chemkin #1487; RMG #23996 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CC[O](996) + C5H11-2(563) <=> PC4H9O(360) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1488; RMG #24059 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C[CH]CC[O](996) <=> C3H5-A(246) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1489; RMG #24095 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: C[CH]CC[O](996) + SC4H9(329) <=> C4H8-2(335) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1490; RMG #24138 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + SC4H9(329) <=> C4H8-1(334) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1491; RMG #24140 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C[CH]CC[O](996) <=> C4H71-3(336) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1492; RMG #24148 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + PC4H9O(360) <=> C4H8-1(334) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1493; RMG #24150 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C[CH]CC[O](996) <=> C3H6(247) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1494; RMG #24176 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C[CH]CC[O](996) <=> C4H71-3(336) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1495; RMG #24207 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C[CH]CC[O](996) + C[CH]CCCCC(874) <=> PC4H9O(360) + C7H14(1101) + note: |- + Reaction index: Chemkin #1496; RMG #24241 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + C[CH]CCCCC(874) <=> PC4H9O(360) + C7H14(1099) + note: |- + Reaction index: Chemkin #1497; RMG #24243 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CC[O](996) + CC[CH]CCCC(871) <=> PC4H9O(360) + C7H14(1160) + note: |- + Reaction index: Chemkin #1498; RMG #24258 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + CC[CH]CCCC(871) <=> PC4H9O(360) + C7H14(1101) + note: |- + Reaction index: Chemkin #1499; RMG #24260 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + CCC[CH]CCC(872) <=> PC4H9O(360) + C7H14(1160) + note: |- + Reaction index: Chemkin #1500; RMG #24304 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + [CH2]CCCCCC(875) <=> PC4H9O(360) + C7H14(1099) + note: |- + Reaction index: Chemkin #1501; RMG #24315 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CC[O](996) + C7H16O2(1246) <=> PC4H9O(360) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1502; RMG #24516 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O(360) + C7H15O2(1445) <=> C[CH]CC[O](996) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1503; RMG #24522 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C[CH]CC[O](996) <=> NC3H7O2(248) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1504; RMG #24592 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + PC4H9O(360) <=> NC3H7O2H(249) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1505; RMG #24594 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + PC4H9O(360) <=> NC3H7O2H(249) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1506; RMG #24598 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + PC4H9O(360) <=> CH4(18) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1507; RMG #24611 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + PC4H9O(360) <=> C3H8(243) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1508; RMG #27945 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + PC4H9O(360) <=> C3H8(243) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #1509; RMG #27946 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C[CH]CC[O](996) + C7H16O2(1255) <=> PC4H9O(360) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1510; RMG #30697 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O(360) + C7H15O2(1465) <=> C[CH]CC[O](996) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1511; RMG #30702 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + C7H15O2(1464) <=> C[CH]CC[O](996) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1512; RMG #30704 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C[CH]CC[O](996) <=> CH3CH2OO(41) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1513; RMG #31913 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CC[O](996) + C7H16O2(1293) <=> PC4H9O(360) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1514; RMG #32650 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CC[O](996) + C7H16O2(1293) <=> PC4H9O(360) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1515; RMG #32653 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CH3CH2O(40) + C[CH]CC[O](996) <=> CH3CHO(39) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1516; RMG #35207 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(2126) <=> C[CH]CC[O](996) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1517; RMG #41944 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + C7H14O(2586) <=> C[CH]CC[O](996) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1518; RMG #41945 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CC[O](996) + PC4H9O2H(331) <=> PC4H9O(360) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1519; RMG #46258 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O(360) + C4H8OOH1-3(363) <=> C[CH]CC[O](996) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1520; RMG #46260 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + C4H8OOH1-4(364) <=> C[CH]CC[O](996) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1521; RMG #46262 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- data: + - - 10.89 + - 1.381 + - -0.06619 + - -0.02564 + - - 0.1418 + - 0.02558 + - 0.01411 + - 0.005348 + - - -0.1431 + - 0.0393 + - 0.02018 + - 0.006453 + - - -0.08855 + - 0.01819 + - 0.009384 + - 0.003045 + - - -0.005502 + - -0.00389 + - -0.001585 + - -0.0001481 + - - 0.01597 + - -0.007254 + - -0.003388 + - -0.0007951 + equation: O(7) + PC4H9(328) <=> PC4H9O(360) + note: |- + Reaction index: Chemkin #1522; RMG #46416 + PDep reaction: PDepNetwork #38 + Flux pairs: O(7), PC4H9O(360); PC4H9(328), PC4H9O(360); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.889 + - -0.06549 + - -0.03802 + - -0.0161 + - - 2.567 + - 0.02339 + - 0.01337 + - 0.005476 + - - 0.4482 + - 0.02074 + - 0.01165 + - 0.004603 + - - 0.05112 + - 0.008486 + - 0.004819 + - 0.001951 + - - 0.004176 + - -0.003193 + - -0.001636 + - -0.0005125 + - - 0.004705 + - -0.004177 + - -0.002253 + - -0.0008119 + equation: H(3) + C[CH]CC[O](996) <=> O(7) + PC4H9(328) + note: |- + Reaction index: Chemkin #1523; RMG #46431 + PDep reaction: PDepNetwork #259 + Flux pairs: C[CH]CC[O](996), PC4H9(328); H(3), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.65 + - 1.401 + - -0.05605 + - -0.02253 + - - -0.0602 + - 0.01818 + - 0.01031 + - 0.004145 + - - -0.1768 + - 0.03341 + - 0.01769 + - 0.006107 + - - -0.09665 + - 0.01603 + - 0.008493 + - 0.002942 + - - -0.007274 + - -0.0032 + - -0.001411 + - -0.0002405 + - - 0.01543 + - -0.006279 + - -0.003073 + - -0.0008455 + equation: H(3) + C[CH]CC[O](996) <=> PC4H9O(360) + note: |- + Reaction index: Chemkin #1524; RMG #46430 + PDep reaction: PDepNetwork #259 + Flux pairs: H(3), PC4H9O(360); C[CH]CC[O](996), PC4H9O(360); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O2(1633) <=> OH(6) + CCCC1CCCO1(2683) + note: |- + Reaction index: Chemkin #1525; RMG #38482 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1633), CCCC1CCCO1(2683); C7H15O2(1633), OH(6); + From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 36300000000.0 + Ea: 13.0 + b: 0.0 +- equation: O(7) + CC[CH]CCCC(871) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #1526; RMG #9909 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), C7H15O(1254); CC[CH]CCCC(871), C7H15O(1254); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: O(7) + C7H15O(1254) <=> C7H15O2(1256) + note: |- + Reaction index: Chemkin #1527; RMG #14211 + Template reaction: Birad_R_Recombination + Flux pairs: C7H15O(1254), C7H15O2(1256); O(7), C7H15O2(1256); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: C2H5(29) + C5H10O(1562) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #1528; RMG #25745 + Template reaction: R_Recombination + Flux pairs: C5H10O(1562), C7H15O(1254); C2H5(29), C7H15O(1254); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- equation: OH(6) + C7H15O(1254) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #1529; RMG #30189 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H16O2(1255); C7H15O(1254), C7H16O2(1255); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C7H14O(2330) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #1530; RMG #35373 + Template reaction: R_Recombination + Flux pairs: C7H14O(2330), C7H15O(1254); H(3), C7H15O(1254); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1254) <=> H2(4) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1531; RMG #35375 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + C7H15O(1254) <=> OH(6) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1532; RMG #35380 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + C7H15O(1254) <=> H2O(8) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1533; RMG #35388 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H14O(2330) <=> O2(2) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1534; RMG #35393 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H14O(2330) <=> HO2(9) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1535; RMG #35397 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C7H14O(2330) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1536; RMG #35399 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + C7H15O(1254) <=> C7H14O(2330) + n-heptane(1) + note: |- + Reaction index: Chemkin #1537; RMG #35401 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2330) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1538; RMG #35403 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1254) <=> C7H14O(2330) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1539; RMG #35405 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H14O(2330) <=> C4H8-1(334) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1540; RMG #35415 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H14O(2330) <=> C3H6(247) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1541; RMG #35426 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H14O(2330) <=> C5H10-1(565) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1542; RMG #35435 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H14O(2330) <=> C2H4(22) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1543; RMG #35448 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(2330), C7H15O(1254); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H14O(2330) <=> C6H12(898) + C7H15O(1254)' + note: |- + Reaction index: Chemkin #1544; RMG #35455 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H15O(1254) <=> CH3(17) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1545; RMG #35470 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CCCC(904) + C7H14O(2330) <=> C6H12(898) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1546; RMG #35479 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(2330) <=> C5H10-1(565) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1547; RMG #35536 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H14O(2330) <=> C3H5-A(246) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1548; RMG #35572 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H14O(2330) <=> C4H8-2(335) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1549; RMG #35611 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(2330) <=> C4H8-1(334) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1550; RMG #35613 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(2330) <=> C4H71-3(336) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1551; RMG #35619 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + C7H15O(1254) <=> C4H8-1(334) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1552; RMG #35621 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H14O(2330) <=> C3H6(247) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1553; RMG #35641 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(2330) <=> C4H71-3(336) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1554; RMG #35670 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2330) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1555; RMG #35702 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2330) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1556; RMG #35704 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2330) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1557; RMG #35719 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2330) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1558; RMG #35721 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2330) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1559; RMG #35765 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2330) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1560; RMG #35776 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2330) + C7H16O2(1246) <=> C7H15O(1254) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1561; RMG #35971 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1254) + C7H15O2(1445) <=> C7H14O(2330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1562; RMG #35977 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H14O(2330) <=> NC3H7O2(248) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1563; RMG #36041 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C7H15O(1254) <=> NC3H7O2H(249) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1564; RMG #36043 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C7H15O(1254) <=> NC3H7O2H(249) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1565; RMG #36047 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H15O(1254) <=> CH4(18) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1566; RMG #36058 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + C7H15O(1254) <=> C3H8(243) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1567; RMG #36118 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O(1254) <=> C3H8(243) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1568; RMG #36120 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2330) + C7H16O2(1255) <=> C7H15O(1254) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1569; RMG #36140 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1254) + C7H15O2(1465) <=> C7H14O(2330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1570; RMG #36150 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1254) + C7H15O2(1464) <=> C7H14O(2330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1571; RMG #36154 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H14O(2330) <=> CH3CH2OO(41) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1572; RMG #36175 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2330) + C7H16O2(1293) <=> C7H15O(1254) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1573; RMG #36186 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2330) + C7H16O2(1293) <=> C7H15O(1254) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #1574; RMG #36192 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CH3CH2O(40) + C7H14O(2330) <=> CH3CHO(39) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1575; RMG #36224 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2126) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1576; RMG #42134 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1577; RMG #42135 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O2H(331) + C7H14O(2330) <=> PC4H9O2(330) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1578; RMG #46335 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H15O(1254) <=> PC4H9O2H(331) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1579; RMG #46337 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1254) <=> PC4H9O2H(331) + C7H14O(2330) + note: |- + Reaction index: Chemkin #1580; RMG #46339 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9O(360) + C7H14O(2330) <=> C[CH]CC[O](996) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1581; RMG #47122 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2-1(577) <=> OH(6) + C5H10O(953) + note: |- + Reaction index: Chemkin #1582; RMG #5263 + Template reaction: intra_H_migration + Flux pairs: C5H11O2-1(577), OH(6); C5H11O2-1(577), C5H10O(953); + From training reaction 242 used for R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 2440000000.0 + Ea: 39.66 + b: 1.17 +- equation: C5H10OOH1-3(584) <=> OH(6) + C5H10O(953) + note: |- + Reaction index: Chemkin #1583; RMG #6292 + Template reaction: intra_H_migration + Flux pairs: C5H10OOH1-3(584), OH(6); C5H10OOH1-3(584), C5H10O(953); + Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_OOH/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 2116297000.0 + Ea: 35.55 + b: 0.95 +- equation: C5H10OOH1-4(585) <=> OH(6) + C5H10O(953) + note: |- + Reaction index: Chemkin #1584; RMG #10283 + Template reaction: intra_H_migration + Flux pairs: C5H10OOH1-4(585), OH(6); C5H10OOH1-4(585), C5H10O(953); + Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1.791471 + Ea: 14.088 + b: 3.172 +- data: + - - -5.22 + - 0.6637 + - -0.1384 + - 0.008663 + - - 12.18 + - 0.375 + - 0.004067 + - -0.01386 + - - -0.2524 + - 0.1365 + - 0.001117 + - -0.0006174 + - - -0.06768 + - 0.008032 + - 0.005104 + - 0.001185 + - - -0.01164 + - -0.01019 + - 0.001563 + - 0.0007111 + - - -0.004996 + - -0.001847 + - 8.76e-05 + - 0.0001638 + equation: C5H10O1-3(594) <=> C5H10O(953) + note: |- + Reaction index: Chemkin #1585; RMG #20686 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), C5H10O(953); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -7.834 + - -0.3768 + - -0.162 + - -0.002686 + - - 12.0 + - 0.5535 + - 0.008444 + - -0.005738 + - - -0.05734 + - 0.1421 + - 0.001828 + - 0.00134 + - - -0.1034 + - 0.007006 + - 0.002997 + - 0.0001924 + - - -0.05139 + - -0.00222 + - 0.0007976 + - 5.122e-06 + - - -0.01807 + - 0.007717 + - 5.211e-05 + - 5.038e-05 + equation: CH2O(15) + C4H8-1(334) <=> C5H10O(953) + note: |- + Reaction index: Chemkin #1586; RMG #26508 + PDep reaction: PDepNetwork #158 + Flux pairs: CH2O(15), C5H10O(953); C4H8-1(334), C5H10O(953); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C2H5(29) + C5H10O(953) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #1587; RMG #48014 + Template reaction: R_Addition_MultipleBond + Flux pairs: C5H10O(953), C7H15O(1254); C2H5(29), C7H15O(1254); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: OH(6) + C7H14O(2673) <=> C7H15O2(1633) + note: |- + Reaction index: Chemkin #1588; RMG #38464 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1633); C7H14O(2673), C7H15O2(1633); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) <=> CCCC1CCCO1(2683) + note: |- + Reaction index: Chemkin #1589; RMG #47286 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2673), CCCC1CCCO1(2683); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C7H14O(2885) <=> C7H14O(1601) + note: |- + Reaction index: Chemkin #1590; RMG #44013 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2885), C7H14O(1601); + From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 64800000.0 + Ea: 35.3 + b: 1.57 +- duplicate: true + equation: C7H14O(2885) <=> C7H14O(1601) + note: |- + Reaction index: Chemkin #1591; RMG #44021 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2885), C7H14O(1601); + From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 64800000.0 + Ea: 35.3 + b: 1.57 +- equation: C7H14O(2885) <=> CCCC1CCCO1(2683) + note: |- + Reaction index: Chemkin #1592; RMG #47287 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2885), CCCC1CCCO1(2683); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C7H14O(2885) <=> C7H14O(1601) + note: |- + Reaction index: Chemkin #1593; RMG #51654 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2885), C7H14O(1601); + From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) + Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 64800000.0 + Ea: 35.3 + b: 1.57 +- duplicate: true + equation: C7H14O(2885) <=> C7H14O(1601) + note: |- + Reaction index: Chemkin #1594; RMG #51663 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2885), C7H14O(1601); + From training reaction 114 used for R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC + Exact match found for rate rule [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 25800.0 + Ea: 10.2 + b: 1.67 +- data: + - - 7.367 + - 1.5 + - -5.439e-05 + - -2.551e-05 + - - -0.1531 + - 5.259e-05 + - 3.223e-05 + - 1.512e-05 + - - 0.0874 + - 1.553e-06 + - 9.521e-07 + - 4.47e-07 + - - 0.04049 + - 1.189e-07 + - 7.292e-08 + - 3.423e-08 + - - 0.01074 + - 7.785e-08 + - 4.771e-08 + - 2.238e-08 + - - 0.007378 + - -9.394e-08 + - -5.757e-08 + - -2.7e-08 + equation: O2(2) + CH2(19) <=> C1OO1(2702) + note: |- + Reaction index: Chemkin #1595; RMG #40645 + PDep reaction: PDepNetwork #340 + Flux pairs: O2(2), C1OO1(2702); CH2(19), C1OO1(2702); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -33.54 + - -3.646e-06 + - -2.235e-06 + - -1.048e-06 + - - 27.12 + - 1.859e-06 + - 1.139e-06 + - 5.344e-07 + - - 0.1349 + - 6.014e-08 + - 3.686e-08 + - 1.729e-08 + - - 0.02628 + - 2.102e-08 + - 1.288e-08 + - 6.044e-09 + - - 0.004576 + - 5.254e-09 + - 3.22e-09 + - 1.511e-09 + - - 0.001015 + - 1.442e-09 + - 8.836e-10 + - 4.145e-10 + equation: CH2O(15) + CH2O(15) <=> CH2(19) + [O]C[O](1343) + note: |- + Reaction index: Chemkin #1596; RMG #27968 + PDep reaction: PDepNetwork #175 + Flux pairs: CH2O(15), [O]C[O](1343); CH2O(15), CH2(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.824 + - 1.5 + - -5.687e-05 + - -2.667e-05 + - - -0.1761 + - 5.48e-05 + - 3.358e-05 + - 1.575e-05 + - - -0.04959 + - 1.586e-06 + - 9.723e-07 + - 4.565e-07 + - - -0.0145 + - 1.202e-07 + - 7.368e-08 + - 3.458e-08 + - - -0.005113 + - 7.539e-08 + - 4.621e-08 + - 2.167e-08 + - - -0.001287 + - -9.423e-08 + - -5.775e-08 + - -2.709e-08 + equation: O2(2) + CH2(19) <=> [O]C[O](1343) + note: |- + Reaction index: Chemkin #1597; RMG #52678 + PDep reaction: PDepNetwork #340 + Flux pairs: O2(2), [O]C[O](1343); CH2(19), [O]C[O](1343); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.637 + - 1.567 + - 0.03082 + - 0.007248 + - - -0.9074 + - 0.08183 + - 0.0391 + - 0.01024 + - - -0.278 + - 0.03469 + - 0.01598 + - 0.003789 + - - -0.07799 + - 0.01463 + - 0.005991 + - 0.0008126 + - - -0.02071 + - 0.006672 + - 0.00243 + - 5.026e-05 + - - -0.005187 + - 0.003112 + - 0.001026 + - -8.21e-05 + equation: '[O]C[O](1343) <=> C1OO1(2702)' + note: |- + Reaction index: Chemkin #1598; RMG #53394 + PDep reaction: PDepNetwork #498 + Flux pairs: [O]C[O](1343), C1OO1(2702); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.998 + - 1.497 + - -0.002123 + - -0.0009889 + - - 0.678 + - 0.003283 + - 0.002001 + - 0.0009294 + - - -0.093 + - -0.0003179 + - -0.0001917 + - -8.727e-05 + - - -0.03232 + - -2.139e-05 + - -1.346e-05 + - -6.607e-06 + - - -0.01012 + - -7.792e-06 + - -4.755e-06 + - -2.213e-06 + - - -0.003008 + - -1.322e-06 + - -8.139e-07 + - -3.85e-07 + equation: O(7) + CH2O(15) <=> [O]C[O](1343) + note: |- + Reaction index: Chemkin #1599; RMG #52811 + PDep reaction: PDepNetwork #136 + Flux pairs: O(7), [O]C[O](1343); CH2O(15), [O]C[O](1343); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.99 + - 1.496 + - -0.002237 + - -0.001042 + - - 0.6125 + - 0.003337 + - 0.002034 + - 0.0009443 + - - 0.01627 + - -0.0002986 + - -0.0001798 + - -8.167e-05 + - - 0.01458 + - -1.726e-05 + - -1.092e-05 + - -5.415e-06 + - - 0.006935 + - -8.094e-06 + - -4.936e-06 + - -2.294e-06 + - - 0.004213 + - -1.804e-06 + - -1.109e-06 + - -5.227e-07 + equation: O(7) + CH2O(15) <=> C1OO1(2702) + note: |- + Reaction index: Chemkin #1600; RMG #52812 + PDep reaction: PDepNetwork #136 + Flux pairs: O(7), C1OO1(2702); CH2O(15), C1OO1(2702); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C6H13O2(990) <=> C6H13O2(919) + note: |- + Reaction index: Chemkin #1601; RMG #5687 + Template reaction: intra_H_migration + Flux pairs: C6H13O2(990), C6H13O2(919); + Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 46.1 + Ea: 14.53 + b: 3.21 +- data: + - - 10.35 + - -0.002896 + - -0.001769 + - -0.0008242 + - - 1.328 + - 0.003019 + - 0.001842 + - 0.0008564 + - - 0.04637 + - -0.0003869 + - -0.0002342 + - -0.0001074 + - - 0.001214 + - -2.651e-05 + - -1.663e-05 + - -8.117e-06 + - - -0.0009715 + - -3.708e-06 + - -2.264e-06 + - -1.055e-06 + - - -0.0001213 + - 1.482e-07 + - 8.708e-08 + - 3.773e-08 + equation: O(7) + CH2O(15) <=> H(3) + OCHO(66) + note: |- + Reaction index: Chemkin #1602; RMG #52815 + PDep reaction: PDepNetwork #136 + Flux pairs: CH2O(15), OCHO(66); O(7), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.65 + - -9.096e-05 + - -5.575e-05 + - -2.615e-05 + - - 0.159 + - 5.572e-05 + - 3.415e-05 + - 1.602e-05 + - - 0.02025 + - 1.693e-06 + - 1.038e-06 + - 4.874e-07 + - - 0.004651 + - 9.371e-08 + - 5.746e-08 + - 2.698e-08 + - - 0.001063 + - 5.74e-08 + - 3.517e-08 + - 1.65e-08 + - - 0.0001399 + - -9.808e-08 + - -6.011e-08 + - -2.819e-08 + equation: O2(2) + CH2(19) <=> H(3) + OCHO(66) + note: |- + Reaction index: Chemkin #1603; RMG #52821 + PDep reaction: PDepNetwork #340 + Flux pairs: CH2(19), OCHO(66); O2(2), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.0 + - 1.474 + - -0.01568 + - -0.006901 + - - 0.3808 + - 0.0258 + - 0.01509 + - 0.00648 + - - -0.01483 + - -0.003302 + - -0.001794 + - -0.0006549 + - - 0.01735 + - -4.183e-05 + - -6.064e-05 + - -5.611e-05 + - - 0.01032 + - -4.435e-05 + - -2.4e-05 + - -8.91e-06 + - - 0.005072 + - -1.388e-05 + - -8.538e-06 + - -3.99e-06 + equation: H(3) + OCHO(66) <=> C1OO1(2702) + note: |- + Reaction index: Chemkin #1604; RMG #56272 + PDep reaction: PDepNetwork #525 + Flux pairs: H(3), C1OO1(2702); OCHO(66), C1OO1(2702); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + [O]C[O](1343) <=> H2(4) + OCHO(66) + note: |- + Reaction index: Chemkin #1605; RMG #52828 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OH(6) + [O]C[O](1343) <=> H2O(8) + OCHO(66) + note: |- + Reaction index: Chemkin #1606; RMG #52831 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O(7) + [O]C[O](1343) <=> OH(6) + OCHO(66) + note: |- + Reaction index: Chemkin #1607; RMG #52835 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + [O]C[O](1343) <=> H2O2(10) + OCHO(66) + note: |- + Reaction index: Chemkin #1608; RMG #52837 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O2(2) + [O]C[O](1343) <=> HO2(9) + OCHO(66) + note: |- + Reaction index: Chemkin #1609; RMG #52844 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 37780320000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + NC3H7(244) <=> OCHO(66) + C3H8(243)' + note: |- + Reaction index: Chemkin #1610; RMG #52851 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + CH3(17) <=> OCHO(66) + CH4(18)' + note: |- + Reaction index: Chemkin #1611; RMG #52875 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + NC3H7O2(248) <=> OCHO(66) + NC3H7O2H(249)' + note: |- + Reaction index: Chemkin #1612; RMG #52888 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + PC4H9O2(330) <=> OCHO(66) + PC4H9O2H(331)' + note: |- + Reaction index: Chemkin #1613; RMG #52892 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + CH3CH2OO(41) <=> OCHO(66) + CH3CH2OOH(63)' + note: |- + Reaction index: Chemkin #1614; RMG #52903 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C4H8OOH1-3(363) <=> OCHO(66) + PC4H9O2H(331)' + note: |- + Reaction index: Chemkin #1615; RMG #52920 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C3H6OOH1-3(260) <=> OCHO(66) + NC3H7O2H(249)' + note: |- + Reaction index: Chemkin #1616; RMG #52957 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + IC3H7(245) <=> OCHO(66) + C3H8(243)' + note: |- + Reaction index: Chemkin #1617; RMG #52962 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C[CH]CCCCC(874) <=> OCHO(66) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1618; RMG #52998 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + CC[CH]CCCC(871) <=> OCHO(66) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1619; RMG #53007 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + CCC[CH]CCC(872) <=> OCHO(66) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1620; RMG #53032 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + [CH2]CCCCCC(875) <=> OCHO(66) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1621; RMG #53038 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C4H8OOH1-4(364) <=> OCHO(66) + PC4H9O2H(331)' + note: |- + Reaction index: Chemkin #1622; RMG #53061 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H15O2(1247) <=> OCHO(66) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #1623; RMG #53070 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C7H15O2(1256) <=> OCHO(66) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #1624; RMG #53078 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C7H15O2(1294) <=> OCHO(66) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #1625; RMG #53101 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C7H15O2(1558) <=> OCHO(66) + C7H16O2(1293)' + note: |- + Reaction index: Chemkin #1626; RMG #53116 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C3H6OOH1-2(259) <=> OCHO(66) + NC3H7O2H(249)' + note: |- + Reaction index: Chemkin #1627; RMG #53155 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C3H5-A(246) <=> OCHO(66) + C3H6(247)' + note: |- + Reaction index: Chemkin #1628; RMG #53169 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 54256800000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C[CH]CC[O](996) <=> OCHO(66) + PC4H9O(360)' + note: |- + Reaction index: Chemkin #1629; RMG #53190 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H15O2(1445) <=> OCHO(66) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #1630; RMG #53212 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C4H71-3(336) <=> OCHO(66) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #1631; RMG #53223 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C4H71-3(336) <=> OCHO(66) + C4H8-2(335)' + note: |- + Reaction index: Chemkin #1632; RMG #53226 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H15O2(1465) <=> OCHO(66) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #1633; RMG #53242 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: CH2(19) + [O]C[O](1343) <=> OCHO(66) + CH3(17) + note: |- + Reaction index: Chemkin #1634; RMG #53254 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C4H71-4(337) <=> OCHO(66) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #1635; RMG #53260 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H14O(2330) <=> OCHO(66) + C7H15O(1254)' + note: |- + Reaction index: Chemkin #1636; RMG #53278 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H14O(2126) <=> OCHO(66) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #1637; RMG #53283 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H15O2(1464) <=> OCHO(66) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #1638; RMG #53304 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H14O(2586) <=> OCHO(66) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #1639; RMG #53344 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- data: + - - 8.234 + - 1.474 + - -0.01554 + - -0.006843 + - - 1.621 + - 0.02681 + - 0.01571 + - 0.006773 + - - -0.1036 + - -0.003243 + - -0.001763 + - -0.0006438 + - - -0.03463 + - -0.0001901 + - -0.0001467 + - -9.269e-05 + - - -0.0099 + - -7.371e-05 + - -4.287e-05 + - -1.844e-05 + - - -0.002754 + - -1.782e-05 + - -1.102e-05 + - -5.22e-06 + equation: '[O]C[O](1343) <=> H(3) + OCHO(66)' + note: |- + Reaction index: Chemkin #1640; RMG #53396 + PDep reaction: PDepNetwork #498 + Flux pairs: [O]C[O](1343), H(3); [O]C[O](1343), OCHO(66); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + CH2(19) <=> H(3) + H(3) + CO2(13) + note: |- + Reaction index: Chemkin #1641; RMG #126 + Library reaction: NOx2018 + Flux pairs: CH2(19), CO2(13); O2(2), H(3); O2(2), H(3); + rate-constant: + A: 2100000000.0 + Ea: -0.269 + b: 0.993 +- equation: O2(2) + OCHO(66) <=> HO2(9) + CO2(13) + note: |- + Reaction index: Chemkin #1642; RMG #591 + Library reaction: NOx2018 + Flux pairs: OCHO(66), CO2(13); O2(2), HO2(9); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH2(19) <=> H2(4) + CO2(13) + note: |- + Reaction index: Chemkin #1643; RMG #4231 + Library reaction: FFCM1(-) + Flux pairs: CH2(19), CO2(13); O2(2), H2(4); + rate-constant: + A: 1836000000000.0 + Ea: 1.0 + b: 0.0 +- data: + - - 9.454 + - 0.736 + - -0.2251 + - 0.002538 + - - -0.1247 + - 0.1207 + - 0.001686 + - -0.0153 + - - -0.03236 + - 0.02084 + - 0.004712 + - -0.001938 + - - -0.01478 + - 0.006923 + - 0.002157 + - -0.0002086 + - - -0.007766 + - 0.002879 + - 0.001043 + - 4.156e-05 + - - -0.003928 + - 0.001186 + - 0.0004721 + - 5.852e-05 + equation: OCHO(66) <=> H(3) + CO2(13) + note: |- + Reaction index: Chemkin #1644; RMG #4428 + PDep reaction: PDepNetwork #7 + Flux pairs: OCHO(66), H(3); OCHO(66), CO2(13); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + OCHO(66) <=> H2(4) + CO2(13) + note: |- + Reaction index: Chemkin #1645; RMG #54788 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OH(6) + OCHO(66) <=> H2O(8) + CO2(13) + note: |- + Reaction index: Chemkin #1646; RMG #54792 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: O(7) + OCHO(66) <=> OH(6) + CO2(13) + note: |- + Reaction index: Chemkin #1647; RMG #54796 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + OCHO(66) <=> H2O2(10) + CO2(13) + note: |- + Reaction index: Chemkin #1648; RMG #54798 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + NC3H7(244) <=> CO2(13) + C3H8(243) + note: |- + Reaction index: Chemkin #1649; RMG #54825 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CH3(17) <=> CO2(13) + CH4(18) + note: |- + Reaction index: Chemkin #1650; RMG #54889 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + NC3H7O2(248) <=> CO2(13) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1651; RMG #54922 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + PC4H9O2(330) <=> CO2(13) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1652; RMG #54932 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + CH3CH2OO(41) <=> CO2(13) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #1653; RMG #54961 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C4H8OOH1-3(363) <=> CO2(13) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1654; RMG #55006 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C3H6OOH1-3(260) <=> CO2(13) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1655; RMG #55110 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + IC3H7(245) <=> CO2(13) + C3H8(243) + note: |- + Reaction index: Chemkin #1656; RMG #55123 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C[CH]CCCCC(874) <=> CO2(13) + n-heptane(1) + note: |- + Reaction index: Chemkin #1657; RMG #55230 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CC[CH]CCCC(871) <=> CO2(13) + n-heptane(1) + note: |- + Reaction index: Chemkin #1658; RMG #55255 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CCC[CH]CCC(872) <=> CO2(13) + n-heptane(1) + note: |- + Reaction index: Chemkin #1659; RMG #55328 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + [CH2]CCCCCC(875) <=> CO2(13) + n-heptane(1) + note: |- + Reaction index: Chemkin #1660; RMG #55344 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C4H8OOH1-4(364) <=> CO2(13) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1661; RMG #55405 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1247) <=> CO2(13) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1662; RMG #55427 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C7H15O2(1256) <=> CO2(13) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1663; RMG #55449 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C7H15O2(1294) <=> CO2(13) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1664; RMG #55508 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C7H15O2(1558) <=> CO2(13) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1665; RMG #55545 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C3H6OOH1-2(259) <=> CO2(13) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1666; RMG #55658 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C3H5-A(246) <=> CO2(13) + C3H6(247) + note: |- + Reaction index: Chemkin #1667; RMG #55704 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C[CH]CC[O](996) <=> CO2(13) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1668; RMG #55756 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1445) <=> CO2(13) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1669; RMG #55784 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C4H71-3(336) <=> CO2(13) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1670; RMG #55813 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C4H71-3(336) <=> CO2(13) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1671; RMG #55826 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1465) <=> CO2(13) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1672; RMG #55871 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CH2(19) <=> CO2(13) + CH3(17) + note: |- + Reaction index: Chemkin #1673; RMG #55905 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C4H71-4(337) <=> CO2(13) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1674; RMG #55919 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2330) <=> CO2(13) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1675; RMG #55975 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2126) <=> CO2(13) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1676; RMG #55980 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1464) <=> CO2(13) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1677; RMG #56030 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2586) <=> CO2(13) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1678; RMG #56133 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C4H9O4(369) <=> C4H9O4(382) + note: |- + Reaction index: Chemkin #1679; RMG #2467 + Library reaction: CurranPentane + Flux pairs: C4H9O4(369), C4H9O4(382); + rate-constant: + A: 10900.0 + Ea: 19.9 + b: 2.4 +- equation: C4H9O4(382) <=> OH(6) + NC4KET13(396) + note: |- + Reaction index: Chemkin #1680; RMG #2496 + Library reaction: CurranPentane + Flux pairs: C4H9O4(382), OH(6); C4H9O4(382), NC4KET13(396); + rate-constant: + A: 20000000000000.0 + Ea: 1.5 + b: 0.0 +- equation: O(7) + C2H4(22) <=> H(3) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1681; RMG #258 + Library reaction: NOx2018 + Flux pairs: C2H4(22), CH2CHO(44); O(7), H(3); + rate-constant: + A: 9200000000.0 + Ea: 1.723 + b: 0.948 +- equation: H(3) + CH3CHO(39) <=> H2(4) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1682; RMG #385 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); H(3), H2(4); + rate-constant: + A: 2700.0 + Ea: 5.203 + b: 3.1 +- equation: O(7) + CH3CHO(39) <=> OH(6) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1683; RMG #387 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); O(7), OH(6); + rate-constant: + A: 90000.0 + Ea: 5.8 + b: 2.8 +- equation: OH(6) + CH3CHO(39) <=> H2O(8) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1684; RMG #389 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); OH(6), H2O(8); + rate-constant: + A: 85000000000000.0 + Ea: 5.313 + b: 0.0 +- equation: HO2(9) + CH3CHO(39) <=> H2O2(10) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1685; RMG #391 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); HO2(9), H2O2(10); + rate-constant: + A: 11000000000000.0 + Ea: 23.248 + b: 0.0 +- equation: O2(2) + CH3CHO(39) <=> HO2(9) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1686; RMG #393 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); O2(2), HO2(9); + rate-constant: + A: 15000000.0 + Ea: 49.548 + b: 1.9 +- equation: CH3(17) + CH3CHO(39) <=> CH4(18) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1687; RMG #395 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); CH3(17), CH4(18); + rate-constant: + A: 0.18 + Ea: 10.384 + b: 3.44 +- equation: CH3CHO(39) + CH3CH2OO(41) <=> CH2CHO(44) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #1688; RMG #535 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); CH3CHO(39), CH2CHO(44); + rate-constant: + A: 11000000000000.0 + Ea: 23.248 + b: 0.0 +- equation: NC4KET13(396) => OH(6) + CH2CHO(44) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1689; RMG #2509 + Library reaction: CurranPentane + Flux pairs: NC4KET13(396), OH(6); NC4KET13(396), CH2CHO(44); NC4KET13(396), CH3CHO(39); + Ea raised from 179.9 to 183.3 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 1.05e+16 + Ea: 43.818 + b: 0.0 +- equation: OH(6) + C5H10O1-4(595) => H2O(8) + CH2CHO(44) + C3H6(247) + note: |- + Reaction index: Chemkin #1690; RMG #3525 + Library reaction: CurranPentane + Flux pairs: C5H10O1-4(595), C3H6(247); OH(6), H2O(8); OH(6), CH2CHO(44); + rate-constant: + A: 2500000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C5H10O1-4(595) => H2O2(10) + CH2CHO(44) + C3H6(247) + note: |- + Reaction index: Chemkin #1691; RMG #3537 + Library reaction: CurranPentane + Flux pairs: C5H10O1-4(595), C3H6(247); HO2(9), H2O2(10); HO2(9), CH2CHO(44); + rate-constant: + A: 5000000000000.0 + Ea: 17.7 + b: 0.0 +- equation: O(7) + CH2CHO(44) <=> H(3) + CO2(13) + CH2(19) + note: |- + Reaction index: Chemkin #1692; RMG #4259 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(44), CO2(13); O(7), H(3); O(7), CH2(19); + rate-constant: + A: 158000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHO(39) + NC3H7(244) <=> CH2CHO(44) + C3H8(243) + note: |- + Reaction index: Chemkin #1693; RMG #42255 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH2CHO(44) + C2H5(29) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1694; RMG #42315 + Template reaction: Disproportionation + Flux pairs: CH2CHO(44), CH3CHO(39); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: CH2CHO(44) + NC3H7O2H(249) <=> CH3CHO(39) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #1695; RMG #42324 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); CH2CHO(44), CH3CHO(39); + From training reaction 460 used for ROOH_pri;C_rad/H2/CO + Exact match found for rate rule [ROOH_pri;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH2CHO(44) + PC4H9O2H(331) <=> CH3CHO(39) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #1696; RMG #42335 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); CH2CHO(44), CH3CHO(39); + From training reaction 460 used for ROOH_pri;C_rad/H2/CO + Exact match found for rate rule [ROOH_pri;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH3CHO(39) + C4H8OOH1-3(363) <=> CH2CHO(44) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1697; RMG #42396 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2CHO(44) + NC3H7(244) <=> CH3CHO(39) + C3H6(247) + note: |- + Reaction index: Chemkin #1698; RMG #42411 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + IC3H7(245) <=> CH3CHO(39) + C3H6(247) + note: |- + Reaction index: Chemkin #1699; RMG #42413 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + PC4H9(328) <=> CH3CHO(39) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1700; RMG #42471 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + SC4H9(329) <=> CH3CHO(39) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1701; RMG #42473 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHO(39) + C3H6OOH1-3(260) <=> CH2CHO(44) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1702; RMG #42489 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH3CHO(39) + IC3H7(245) <=> CH2CHO(44) + C3H8(243) + note: |- + Reaction index: Chemkin #1703; RMG #42497 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H3/CO;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.00132109 + Ea: 5.475 + b: 4.34 +- equation: CH2CHO(44) + C5H11-1(562) <=> CH3CHO(39) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1704; RMG #42530 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C5H11-2(563) <=> CH3CHO(39) + C5H10-1(565) + note: |- + Reaction index: Chemkin #1705; RMG #42532 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + SC4H9(329) <=> CH3CHO(39) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1706; RMG #42545 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + [CH2]CCCCC(873) <=> CH3CHO(39) + C6H12(898) + note: |- + Reaction index: Chemkin #1707; RMG #42581 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C[CH]CCCC(904) <=> CH3CHO(39) + C6H12(898) + note: |- + Reaction index: Chemkin #1708; RMG #42583 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHO(39) + C[CH]CCCCC(874) <=> CH2CHO(44) + n-heptane(1) + note: |- + Reaction index: Chemkin #1709; RMG #42605 + Template reaction: H_Abstraction + Flux pairs: C[CH]CCCCC(874), n-heptane(1); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + CC[CH]CCCC(871) <=> CH2CHO(44) + n-heptane(1) + note: |- + Reaction index: Chemkin #1710; RMG #42621 + Template reaction: H_Abstraction + Flux pairs: CC[CH]CCCC(871), n-heptane(1); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2CHO(44) + [CH2]CCCCCC(875) <=> CH3CHO(39) + C7H14(1099) + note: |- + Reaction index: Chemkin #1711; RMG #42653 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C[CH]CCCCC(874) <=> CH3CHO(39) + C7H14(1099) + note: |- + Reaction index: Chemkin #1712; RMG #42655 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHO(39) + CCC[CH]CCC(872) <=> CH2CHO(44) + n-heptane(1) + note: |- + Reaction index: Chemkin #1713; RMG #42665 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + [CH2]CCCCCC(875) <=> CH2CHO(44) + n-heptane(1) + note: |- + Reaction index: Chemkin #1714; RMG #42681 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH3CHO(39) + C4H8OOH1-4(364) <=> CH2CHO(44) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1715; RMG #42719 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH2CHO(44) + C7H16O2(1246) <=> CH3CHO(39) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #1716; RMG #42750 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); CH2CHO(44), CH3CHO(39); + From training reaction 461 used for ROOH_sec;C_rad/H2/CO + Exact match found for rate rule [ROOH_sec;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH2CHO(44) + C7H16O2(1255) <=> CH3CHO(39) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #1717; RMG #42766 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); CH2CHO(44), CH3CHO(39); + From training reaction 461 used for ROOH_sec;C_rad/H2/CO + Exact match found for rate rule [ROOH_sec;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH2CHO(44) + C7H16O2(1293) <=> CH3CHO(39) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #1718; RMG #42802 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); CH2CHO(44), CH3CHO(39); + From training reaction 461 used for ROOH_sec;C_rad/H2/CO + Exact match found for rate rule [ROOH_sec;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH3CHO(39) + C7H15O2(1558) <=> CH2CHO(44) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1719; RMG #42837 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2CHO(44) + CCC[CH]CCC(872) <=> CH3CHO(39) + C7H14(1160) + note: |- + Reaction index: Chemkin #1720; RMG #42894 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + CC[CH]CCCC(871) <=> CH3CHO(39) + C7H14(1160) + note: |- + Reaction index: Chemkin #1721; RMG #42896 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHO(39) + C3H6OOH1-2(259) <=> CH2CHO(44) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #1722; RMG #42906 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2CHO(44) + C[CH]CCCCC(874) <=> CH3CHO(39) + C7H14(1101) + note: |- + Reaction index: Chemkin #1723; RMG #42924 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + CC[CH]CCCC(871) <=> CH3CHO(39) + C7H14(1101) + note: |- + Reaction index: Chemkin #1724; RMG #42926 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C3H6(247) <=> CH3CHO(39) + C3H5-A(246) + note: |- + Reaction index: Chemkin #1725; RMG #42939 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); CH2CHO(44), CH3CHO(39); + Estimated using template [C/H3/Cd\H_Cd\H2;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.002030404 + Ea: 10.194 + b: 4.374 +- equation: CH3CHO(39) + C[CH]CC[O](996) <=> CH2CHO(44) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1726; RMG #42969 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + C7H15O2(1445) <=> CH2CHO(44) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1727; RMG #43015 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2CHO(44) + C4H8-1(334) <=> CH3CHO(39) + C4H71-3(336) + note: |- + Reaction index: Chemkin #1728; RMG #43033 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); CH2CHO(44), CH3CHO(39); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;C_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.005039258 + Ea: 7.983 + b: 4.34 +- equation: CH2CHO(44) + C4H8-2(335) <=> CH3CHO(39) + C4H71-3(336) + note: |- + Reaction index: Chemkin #1729; RMG #43035 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); CH2CHO(44), CH3CHO(39); + Estimated using template [C/H3/Cd;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/CO] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.002125217 + Ea: 9.455 + b: 4.452 +- equation: CH3CHO(39) + C7H15O2(1465) <=> CH2CHO(44) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1730; RMG #43084 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1465), C7H16O2(1255); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH2(19) + CH3CHO(39) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #1731; RMG #43091 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;Y_1centerbirad] for rate rule [C/H3/CO;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.00788 + Ea: 11.251 + b: 4.293 +- equation: CH3CHO(39) + C4H71-4(337) <=> CH2CHO(44) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1732; RMG #43115 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH3CHO(39) + C7H14O(2330) <=> CH2CHO(44) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1733; RMG #43149 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + C7H14O(2126) <=> CH2CHO(44) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1734; RMG #43153 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + C7H15O2(1464) <=> CH2CHO(44) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1735; RMG #43207 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: CH2CHO(44) + CH3CH2O(40) <=> CH3CHO(39) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1736; RMG #43241 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- data: + - - 12.73 + - 1.14 + - -0.1336 + - -0.01833 + - - -0.6958 + - 0.2115 + - 0.06934 + - 0.002926 + - - -0.2633 + - 0.0438 + - 0.01638 + - 0.002726 + - - -0.08449 + - 0.003529 + - 0.002311 + - 0.0009824 + - - -0.02563 + - -0.0009509 + - 1.423e-05 + - 0.0002024 + - - -0.007571 + - -0.0005974 + - -0.00013 + - 2.797e-05 + equation: H(3) + CH2CHO(44) <=> CH3CHO(39) + note: |- + Reaction index: Chemkin #1737; RMG #61986 + PDep reaction: PDepNetwork #869 + Flux pairs: H(3), CH3CHO(39); CH2CHO(44), CH3CHO(39); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH3CHO(39) + C7H14O(2586) <=> CH2CHO(44) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1738; RMG #45958 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2586), C7H15O(1245); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- data: + - - -9.958 + - -1.379 + - -0.1574 + - -0.01087 + - - 13.41 + - 0.6862 + - -0.005837 + - 0.0004911 + - - -0.08909 + - 0.1233 + - 0.007257 + - -0.004021 + - - -0.1569 + - -0.01384 + - 0.01063 + - -0.001138 + - - -0.02358 + - -0.002728 + - 0.001601 + - 0.0008864 + - - 0.008565 + - 0.01333 + - -0.0004239 + - 8.433e-05 + equation: CH2O(15) + C4H8-1(334) <=> CH2CHO(44) + NC3H7(244) + note: |- + Reaction index: Chemkin #1739; RMG #49127 + PDep reaction: PDepNetwork #158 + Flux pairs: C4H8-1(334), NC3H7(244); CH2O(15), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -8.138 + - -0.3018 + - -0.1614 + - -0.003954 + - - 13.56 + - 0.5959 + - 0.006325 + - -0.004799 + - - -0.2322 + - 0.1324 + - 0.0001007 + - 0.001368 + - - -0.1357 + - -0.006794 + - 0.00275 + - -0.0001491 + - - 0.004293 + - -0.009693 + - 0.0009401 + - -1.073e-05 + - - 0.0176 + - 0.004887 + - 0.0001316 + - 0.0001413 + equation: C5H10O1-3(594) <=> CH2CHO(44) + NC3H7(244) + note: |- + Reaction index: Chemkin #1740; RMG #49141 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), CH2CHO(44); C5H10O1-3(594), NC3H7(244); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.98 + - 0.06053 + - -0.01875 + - 0.002406 + - - -0.4245 + - 0.107 + - -0.03206 + - 0.003633 + - - -0.1166 + - 0.07395 + - -0.01974 + - 0.001212 + - - -0.04719 + - 0.03996 + - -0.008202 + - -0.000533 + - - -0.01972 + - 0.01706 + - -0.001767 + - -0.0009006 + - - -0.007902 + - 0.006165 + - 0.0001814 + - -0.000505 + equation: CH2CHO(44) + NC3H7(244) <=> C5H10O(953) + note: |- + Reaction index: Chemkin #1741; RMG #61990 + PDep reaction: PDepNetwork #888 + Flux pairs: CH2CHO(44), C5H10O(953); NC3H7(244), C5H10O(953); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[O]C[O](1343) + CH2CHO(44) <=> OCHO(66) + CH3CHO(39)' + note: |- + Reaction index: Chemkin #1742; RMG #56095 + Template reaction: Disproportionation + Flux pairs: CH2CHO(44), CH3CHO(39); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CH2CHO(44) <=> CO2(13) + CH3CHO(39) + note: |- + Reaction index: Chemkin #1743; RMG #57598 + Template reaction: Disproportionation + Flux pairs: CH2CHO(44), CH3CHO(39); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C5H11O4(600) <=> C5H11O4(616) + note: |- + Reaction index: Chemkin #1744; RMG #3568 + Library reaction: CurranPentane + Flux pairs: C5H11O4(600), C5H11O4(616); + rate-constant: + A: 28770000.0 + Ea: 20.8 + b: 1.4 +- equation: C5H11O4(600) <=> OH(6) + NC5KET13(613) + note: |- + Reaction index: Chemkin #1745; RMG #3565 + Library reaction: CurranPentane + Flux pairs: C5H11O4(600), OH(6); C5H11O4(600), NC5KET13(613); + rate-constant: + A: 10980.0 + Ea: 19.9 + b: 2.4 +- equation: C4H71-3(336) + C4H71-3(336) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1746; RMG #2162 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), C4H8-1(334); C4H71-3(336), BD(149); + rate-constant: + A: 1600000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + BD(149) <=> C4H71-3(336) + note: |- + Reaction index: Chemkin #1747; RMG #2195 + Library reaction: CurranPentane + Flux pairs: H(3), C4H71-3(336); BD(149), C4H71-3(336); + rate-constant: + A: 40000000000000.0 + Ea: 1.3 + b: 0.0 +- equation: C3H5-A(246) + C4H71-3(336) <=> C3H6(247) + BD(149) + note: |- + Reaction index: Chemkin #1748; RMG #2201 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), BD(149); C3H5-A(246), C3H6(247); + rate-constant: + A: 6310000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C4H71-3(336) <=> HO2(9) + BD(149) + note: |- + Reaction index: Chemkin #1749; RMG #2202 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), BD(149); O2(2), HO2(9); + rate-constant: + A: 1000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C4H71-3(336) <=> H2(4) + BD(149) + note: |- + Reaction index: Chemkin #1750; RMG #2203 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), BD(149); H(3), H2(4); + rate-constant: + A: 31600000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + BD(149) <=> CH2O(15) + C3H5-A(246) + note: |- + Reaction index: Chemkin #1751; RMG #2227 + Library reaction: CurranPentane + Flux pairs: BD(149), C3H5-A(246); OH(6), CH2O(15); + rate-constant: + A: 1370000000000.0 + Ea: -1.04 + b: 0.0 +- equation: C4H71-4(337) <=> H(3) + BD(149) + note: |- + Reaction index: Chemkin #1752; RMG #2238 + Library reaction: CurranPentane + Flux pairs: C4H71-4(337), H(3); C4H71-4(337), BD(149); + rate-constants: + - A: 2.48e+53 + Ea: 52.0 + P: 1.0 atm + b: -12.3 + - A: 1.85e+48 + Ea: 51.77 + P: 10.0 atm + b: -10.5 + type: pressure-dependent-Arrhenius +- equation: O2(2) + C4H71-4(337) <=> HO2(9) + BD(149) + note: |- + Reaction index: Chemkin #1753; RMG #2239 + Library reaction: CurranPentane + Flux pairs: C4H71-4(337), BD(149); O2(2), HO2(9); + rate-constant: + A: 100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C4H71-3(336) <=> H2O(8) + BD(149) + note: |- + Reaction index: Chemkin #1754; RMG #28090 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); OH(6), H2O(8); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.128 + b: 0.0 +- equation: O(7) + C4H71-3(336) <=> OH(6) + BD(149) + note: |- + Reaction index: Chemkin #1755; RMG #28103 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); O(7), OH(6); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 4.56 + b: 0.0 +- equation: HO2(9) + C4H71-3(336) <=> H2O2(10) + BD(149) + note: |- + Reaction index: Chemkin #1756; RMG #28111 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.958 + b: 0.0 +- equation: NC3H7(244) + C4H71-3(336) <=> C3H8(243) + BD(149) + note: |- + Reaction index: Chemkin #1757; RMG #28176 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C4H71-3(336) <=> CH4(18) + BD(149) + note: |- + Reaction index: Chemkin #1758; RMG #28272 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH3(17), CH4(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + C4H71-3(336) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1759; RMG #28328 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 8.594 + b: 0.0 +- equation: C4H71-3(336) + PC4H9O2(330) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1760; RMG #28352 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 8.594 + b: 0.0 +- equation: CH3CH2OO(41) + C4H71-3(336) <=> CH3CH2OOH(63) + BD(149) + note: |- + Reaction index: Chemkin #1761; RMG #28410 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 8.956 + b: 0.0 +- equation: C4H71-3(336) + C4H8OOH1-3(363) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1762; RMG #28490 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C4H71-3(336) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1763; RMG #28687 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C4H71-3(336) <=> C3H8(243) + BD(149) + note: |- + Reaction index: Chemkin #1764; RMG #28716 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C[CH]CCCCC(874) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1765; RMG #28886 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + CC[CH]CCCC(871) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1766; RMG #28921 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + CCC[CH]CCC(872) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1767; RMG #29033 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + [CH2]CCCCCC(875) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1768; RMG #29055 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C4H8OOH1-4(364) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1769; RMG #29151 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1247) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1770; RMG #29208 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.81 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1256) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1771; RMG #29247 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.81 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1294) <=> BD(149) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1772; RMG #29354 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.81 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1558) <=> BD(149) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1773; RMG #29422 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C4H71-3(336) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1774; RMG #29613 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C[CH]CC[O](996) <=> BD(149) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1775; RMG #29778 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1445) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1776; RMG #29841 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C4H71-3(336) <=> BD(149) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1777; RMG #29905 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C7H15O2(1465) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1778; RMG #31684 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C4H71-3(336) <=> CH3(17) + BD(149) + note: |- + Reaction index: Chemkin #1779; RMG #32301 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH2(19), CH3(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C4H71-4(337) <=> H2(4) + BD(149) + note: |- + Reaction index: Chemkin #1780; RMG #32748 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C4H71-4(337) <=> H2O(8) + BD(149) + note: |- + Reaction index: Chemkin #1781; RMG #32755 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C4H71-4(337) <=> OH(6) + BD(149) + note: |- + Reaction index: Chemkin #1782; RMG #32764 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.495 + b: -3.93 +- equation: HO2(9) + C4H71-4(337) <=> H2O2(10) + BD(149) + note: |- + Reaction index: Chemkin #1783; RMG #32773 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C4H71-4(337) <=> C3H8(243) + BD(149) + note: |- + Reaction index: Chemkin #1784; RMG #32818 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C4H71-4(337) <=> CH4(18) + BD(149) + note: |- + Reaction index: Chemkin #1785; RMG #32882 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: NC3H7O2(248) + C4H71-4(337) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1786; RMG #32919 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + PC4H9O2(330) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1787; RMG #32935 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C4H71-4(337) <=> CH3CH2OOH(63) + BD(149) + note: |- + Reaction index: Chemkin #1788; RMG #32973 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C4H8OOH1-3(363) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1789; RMG #33026 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-3(260) + C4H71-4(337) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1790; RMG #33155 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C4H71-4(337) <=> C3H8(243) + BD(149) + note: |- + Reaction index: Chemkin #1791; RMG #33174 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + C[CH]CCCCC(874) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1792; RMG #33289 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + CC[CH]CCCC(871) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1793; RMG #33312 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + CCC[CH]CCC(872) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1794; RMG #33386 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + [CH2]CCCCCC(875) <=> BD(149) + n-heptane(1) + note: |- + Reaction index: Chemkin #1795; RMG #33401 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C4H8OOH1-4(364) <=> BD(149) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #1796; RMG #33462 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1247) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1797; RMG #33501 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1256) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1798; RMG #33526 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1294) <=> BD(149) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1799; RMG #33595 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1558) <=> BD(149) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1800; RMG #33639 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C4H71-4(337) <=> NC3H7O2H(249) + BD(149) + note: |- + Reaction index: Chemkin #1801; RMG #33762 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H5-A(246) + C4H71-4(337) <=> C3H6(247) + BD(149) + note: |- + Reaction index: Chemkin #1802; RMG #33810 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C[CH]CC[O](996) <=> BD(149) + PC4H9O(360) + note: |- + Reaction index: Chemkin #1803; RMG #33874 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + C7H15O2(1445) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1804; RMG #33921 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: C4H71-3(336) + C4H71-4(337) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1805; RMG #33953 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: C4H71-3(336) + C4H71-4(337) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1806; RMG #33954 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C4H71-4(337) <=> BD(149) + C4H8-2(335) + note: |- + Reaction index: Chemkin #1807; RMG #33972 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1465) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1808; RMG #34028 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C4H71-4(337) <=> CH3(17) + BD(149) + note: |- + Reaction index: Chemkin #1809; RMG #34064 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C4H71-4(337) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1810; RMG #34082 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C7H14O(2330) <=> BD(149) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1811; RMG #36125 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H14O(2330) <=> BD(149) + C7H15O(1254) + note: |- + Reaction index: Chemkin #1812; RMG #36199 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H14O(2126) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1813; RMG #37019 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H14O(2126) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1814; RMG #37093 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1464) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1815; RMG #40432 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1464) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1816; RMG #40513 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C7H14O(2586) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1817; RMG #45758 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H14O(2586) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #1818; RMG #45826 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2CHO(44) + C4H71-3(336) <=> CH3CHO(39) + BD(149) + note: |- + Reaction index: Chemkin #1819; RMG #61062 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C4H71-4(337) <=> CH3CHO(39) + BD(149) + note: |- + Reaction index: Chemkin #1820; RMG #61243 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: C4H71-3(336) + C4H71-4(337) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1821; RMG #64126 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- duplicate: true + equation: C4H71-3(336) + C4H71-4(337) <=> BD(149) + C4H8-1(334) + note: |- + Reaction index: Chemkin #1822; RMG #64127 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + PC4H9(328) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1823; RMG #7326 + Template reaction: R_Recombination + Flux pairs: C3H6OOH1-3(260), CCCCCCCOO(1115); PC4H9(328), CCCCCCCOO(1115); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: HO2(9) + [CH2]CCCCCC(875) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1824; RMG #11618 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCCC(875), CCCCCCCOO(1115); HO2(9), CCCCCCCOO(1115); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R + rate-constant: + A: 308407000.0 + Ea: 0.0 + b: 0.967 +- equation: NC3H7(244) + C4H8OOH1-4(364) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1825; RMG #12807 + Template reaction: R_Recombination + Flux pairs: C4H8OOH1-4(364), CCCCCCCOO(1115); NC3H7(244), CCCCCCCOO(1115); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: H(3) + C7H15O2(1283) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1826; RMG #18142 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); H(3), CCCCCCCOO(1115); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + CCCCCCCOO(1115) <=> H2(4) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1827; RMG #18143 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_pri;Y_rad] for rate rule [ROOH_pri;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + CCCCCCCOO(1115) <=> OH(6) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1828; RMG #18144 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + CCCCCCCOO(1115) <=> H2O(8) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1829; RMG #18161 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + C7H15O2(1283) <=> O2(2) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1830; RMG #18162 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); HO2(9), O2(2); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. + rate-constant: + A: 120000000000.0 + Ea: -1.95 + b: 0.0 +- equation: H2O2(10) + C7H15O2(1283) <=> HO2(9) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1831; RMG #18170 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: CC[CH]CCCC(871) + CCCCCCCOO(1115) <=> C7H15O2(1283) + n-heptane(1) + note: |- + Reaction index: Chemkin #1832; RMG #18171 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + CCCCCCCOO(1115) <=> C7H15O2(1283) + n-heptane(1) + note: |- + Reaction index: Chemkin #1833; RMG #18172 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C[CH]CCCCC(874) + CCCCCCCOO(1115) <=> C7H15O2(1283) + n-heptane(1) + note: |- + Reaction index: Chemkin #1834; RMG #18173 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]CCCCCC(875) + CCCCCCCOO(1115) <=> C7H15O2(1283) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1835; RMG #18174 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1283) <=> C4H8-1(334) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1836; RMG #18182 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H15O2(1283) <=> C3H6(247) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1837; RMG #18193 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + C7H15O2(1283) <=> C5H10-1(565) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1838; RMG #18203 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H15O2(1283) <=> C2H4(22) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1839; RMG #18215 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: '[CH2]CCCCC(873) + C7H15O2(1283) <=> C6H12(898) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1840; RMG #18224 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CCCCCCCOO(1115) <=> CH3(17) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1841; RMG #18237 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: C[CH]CCCC(904) + C7H15O2(1283) <=> C6H12(898) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1842; RMG #18247 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1283) <=> C5H10-1(565) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1843; RMG #18310 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.268 + b: 0.0 +- equation: C3H5-A(246) + CCCCCCCOO(1115) <=> C3H6(247) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1844; RMG #18360 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: SC4H9(329) + C7H15O2(1283) <=> C4H8-2(335) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1845; RMG #18389 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + C7H15O2(1283) <=> C4H8-1(334) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1846; RMG #18390 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.297 + b: 0.0 +- equation: C4H8-1(334) + C7H15O2(1283) <=> C4H71-3(336) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1847; RMG #18414 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: C4H71-4(337) + CCCCCCCOO(1115) <=> C4H8-1(334) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1848; RMG #18415 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: IC3H7(245) + C7H15O2(1283) <=> C3H6(247) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1849; RMG #18429 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.111 + b: 0.0 +- equation: C4H8-2(335) + C7H15O2(1283) <=> C4H71-3(336) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1850; RMG #18477 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H\Cs;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00346998 + Ea: 9.78 + b: 4.65 +- equation: C[CH]CCCCC(874) + C7H15O2(1283) <=> C7H14(1101) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1851; RMG #18511 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CCCCC(874) + C7H15O2(1283) <=> C7H14(1099) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1852; RMG #18512 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1283) <=> C7H14(1160) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1853; RMG #18525 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1283) <=> C7H14(1101) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1854; RMG #18526 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CCC[CH]CCC(872) + C7H15O2(1283) <=> C7H14(1160) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1855; RMG #18573 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1283) <=> C7H14(1099) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1856; RMG #18584 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1247) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1857; RMG #19189 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1445) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1858; RMG #19192 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C7H15O2(1283) <=> NC3H7O2(248) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1859; RMG #23184 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + CCCCCCCOO(1115) <=> NC3H7O2H(249) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1860; RMG #23185 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + CCCCCCCOO(1115) <=> NC3H7O2H(249) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1861; RMG #23187 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH4(18) + C7H15O2(1283) <=> CH3(17) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1862; RMG #23821 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); CH4(18), CH3(17); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: IC3H7(245) + CCCCCCCOO(1115) <=> C3H8(243) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1863; RMG #27935 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); IC3H7(245), C3H8(243); + From training reaction 450 used for ROOH_pri;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_pri;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + CCCCCCCOO(1115) <=> C3H8(243) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1864; RMG #27936 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-3(336) + C7H15O2(1283) <=> BD(149) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1865; RMG #29495 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.81 + b: 0.0 +- equation: C7H15O2(1256) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1866; RMG #30615 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1465) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1867; RMG #30620 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1464) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1868; RMG #30622 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: CH3CH2OOH(63) + C7H15O2(1283) <=> CH3CH2OO(41) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1869; RMG #31886 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1294) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1870; RMG #32607 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1294), C7H16O2(1293); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C7H15O2(1558) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1871; RMG #32610 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-4(337) + C7H15O2(1283) <=> BD(149) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1872; RMG #33686 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2O(40) + C7H15O2(1283) <=> CH3CHO(39) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1873; RMG #35133 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH2OOH(35) + [CH2]CCCCC(873) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1874; RMG #37203 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), CCCCCCCOO(1115); [CH2]CCCCC(873), CCCCCCCOO(1115); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: H(3) + C7H15O2(1633) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1875; RMG #38498 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); H(3), CCCCCCCOO(1115); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + CCCCCCCOO(1115) <=> H2(4) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1876; RMG #38499 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + CCCCCCCOO(1115) <=> OH(6) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1877; RMG #38502 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + CCCCCCCOO(1115) <=> H2O(8) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1878; RMG #38519 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H15O2(1633) <=> O2(2) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1879; RMG #38522 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H15O2(1633) <=> HO2(9) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1880; RMG #38529 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C7H15O2(1633) + n-heptane(1) <=> CC[CH]CCCC(871) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1881; RMG #38530 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + CCCCCCCOO(1115) <=> C7H15O2(1633) + n-heptane(1) + note: |- + Reaction index: Chemkin #1882; RMG #38531 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1633) + n-heptane(1) <=> C[CH]CCCCC(874) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1883; RMG #38532 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + CCCCCCCOO(1115) <=> C7H15O2(1633) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1884; RMG #38533 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H15O2(1633) <=> C4H8-1(334) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1885; RMG #38544 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H15O2(1633) <=> C3H6(247) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1886; RMG #38556 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H15O2(1633) <=> C5H10-1(565) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1887; RMG #38567 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H15O2(1633) <=> C2H4(22) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1888; RMG #38580 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H15O2(1633) <=> C6H12(898) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1889; RMG #38590 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + CCCCCCCOO(1115) <=> CH3(17) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1890; RMG #38604 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CCCC(904) + C7H15O2(1633) <=> C6H12(898) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1891; RMG #38615 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H15O2(1633) <=> C5H10-1(565) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1892; RMG #38684 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H15O2(1633) <=> C3H5-A(246) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1893; RMG #38737 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H15O2(1633) <=> C4H8-2(335) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1894; RMG #38770 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1633) <=> C4H8-1(334) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1895; RMG #38771 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H15O2(1633) <=> C4H71-3(336) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1896; RMG #38796 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + CCCCCCCOO(1115) <=> C4H8-1(334) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1897; RMG #38797 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H15O2(1633) <=> C3H6(247) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1898; RMG #38814 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H15O2(1633) <=> C4H71-3(336) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1899; RMG #38865 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C[CH]CCCCC(874) + C7H15O2(1633) <=> C7H14(1101) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1900; RMG #38904 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1633) <=> C7H14(1099) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1901; RMG #38905 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CC[CH]CCCC(871) + C7H15O2(1633) <=> C7H14(1160) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1902; RMG #38919 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1633) <=> C7H14(1101) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1903; RMG #38920 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + C7H15O2(1633) <=> C7H14(1160) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1904; RMG #38971 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1633) <=> C7H14(1099) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1905; RMG #38983 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1633) + C7H16O2(1246) <=> C7H15O2(1247) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1906; RMG #39172 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1445) + CCCCCCCOO(1115) <=> C7H15O2(1633) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1907; RMG #39175 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H15O2(1633) <=> NC3H7O2(248) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1908; RMG #39268 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + CCCCCCCOO(1115) <=> NC3H7O2H(249) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1909; RMG #39269 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + CCCCCCCOO(1115) <=> NC3H7O2H(249) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1910; RMG #39271 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + CCCCCCCOO(1115) <=> CH4(18) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1911; RMG #39283 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + CCCCCCCOO(1115) <=> C3H8(243) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1912; RMG #39365 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + CCCCCCCOO(1115) <=> C3H8(243) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1913; RMG #39366 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-3(336) + C7H15O2(1633) <=> BD(149) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1914; RMG #39369 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1633) + C7H16O2(1255) <=> C7H15O2(1256) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1915; RMG #39413 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1633) + C7H16O2(1255) <=> C7H15O2(1465) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1916; RMG #39418 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1464) + CCCCCCCOO(1115) <=> C7H15O2(1633) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1917; RMG #39420 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H15O2(1633) <=> CH3CH2OO(41) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1918; RMG #39437 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1633) + C7H16O2(1293) <=> C7H15O2(1294) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1919; RMG #39449 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1633) + C7H16O2(1293) <=> C7H15O2(1558) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1920; RMG #39452 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H71-4(337) + C7H15O2(1633) <=> BD(149) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1921; RMG #39456 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH3CH2O(40) + C7H15O2(1633) <=> CH3CHO(39) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1922; RMG #39491 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2126) + CCCCCCCOO(1115) <=> C7H15O(1245) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1923; RMG #41830 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2586) + CCCCCCCOO(1115) <=> C7H15O(1245) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1924; RMG #41831 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2126) + CCCCCCCOO(1115) <=> C7H15O(1245) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1925; RMG #42184 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + CCCCCCCOO(1115) <=> C7H15O(1245) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1926; RMG #42185 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2CHO(44) + CCCCCCCOO(1115) <=> CH3CHO(39) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1927; RMG #42864 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); CH2CHO(44), CH3CHO(39); + From training reaction 460 used for ROOH_pri;C_rad/H2/CO + Exact match found for rate rule [ROOH_pri;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH3CHO(39) + C7H15O2(1633) <=> CH2CHO(44) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1928; RMG #43189 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: PC4H9O2H(331) + C7H15O2(1283) <=> PC4H9O2(330) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1929; RMG #46221 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C4H8OOH1-3(363) + CCCCCCCOO(1115) <=> PC4H9O2H(331) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1930; RMG #46223 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-4(364) + CCCCCCCOO(1115) <=> PC4H9O2H(331) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1931; RMG #46225 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: PC4H9O2H(331) + C7H15O2(1633) <=> PC4H9O2(330) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1932; RMG #46357 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + CCCCCCCOO(1115) <=> PC4H9O2H(331) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1933; RMG #46359 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + CCCCCCCOO(1115) <=> PC4H9O2H(331) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #1934; RMG #46361 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C[CH]CC[O](996) + CCCCCCCOO(1115) <=> PC4H9O(360) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1935; RMG #46887 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O(360) + C7H15O2(1633) <=> C[CH]CC[O](996) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1936; RMG #47159 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2330) + CCCCCCCOO(1115) <=> C7H15O(1254) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #1937; RMG #48623 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1254) + C7H15O2(1633) <=> C7H14O(2330) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1938; RMG #48975 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[O]C[O](1343) + C7H15O2(1283) <=> OCHO(66) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1939; RMG #53130 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C7H15O2(1633) <=> OCHO(66) + CCCCCCCOO(1115)' + note: |- + Reaction index: Chemkin #1940; RMG #53295 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1283) <=> CO2(13) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1941; RMG #55583 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C7H15O2(1633) <=> CO2(13) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1942; RMG #56005 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C7H15O2(1633) + CCCCCCCOO(1115) <=> C7H15O2(1283) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1943; RMG #65575 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- Troe: + A: 1.0 + T1: 1.0e+30 + T2: 1.0e+30 + T3: 1.0e-30 + efficiencies: + CO(12): 1.9 + CO2(13): 3.8 + H2(4): 2.5 + H2O(8): 12.0 + equation: O(7) + CO(12) (+M) <=> CO2(13) (+M) + high-P-rate-constant: + A: 18000000000.0 + Ea: 2.384 + b: 0.0 + low-P-rate-constant: + A: 1.4e+24 + Ea: 4.191 + b: -2.79 + note: |- + Reaction index: Chemkin #1944; RMG #51 + Library reaction: NOx2018 + Flux pairs: O(7), CO2(13); CO(12), CO2(13); + type: falloff +- equation: OH(6) + CO(12) <=> H(3) + CO2(13) + note: |- + Reaction index: Chemkin #1945; RMG #52 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); OH(6), H(3); + rate-constants: + - A: 210000.0 + Ea: -1.064 + P: 0.01315 atm + b: 1.9 + - A: 250000.0 + Ea: -1.043 + P: 0.1315 atm + b: 1.88 + - A: 870000.0 + Ea: -0.685 + P: 1.315 atm + b: 1.73 + - A: 6800000.0 + Ea: 0.048 + P: 13.158 atm + b: 1.48 + - A: 23000000.0 + Ea: 0.974 + P: 131.58 atm + b: 1.35 + type: pressure-dependent-Arrhenius +- equation: HO2(9) + CO(12) <=> OH(6) + CO2(13) + note: |- + Reaction index: Chemkin #1946; RMG #54 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); HO2(9), OH(6); + rate-constant: + A: 160000.0 + Ea: 17.943 + b: 2.18 +- equation: O2(2) + CO(12) <=> O(7) + CO2(13) + note: |- + Reaction index: Chemkin #1947; RMG #55 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); O2(2), O(7); + rate-constant: + A: 4700000000000.0 + Ea: 60.5 + b: 0.0 +- equation: CH2O(15) (+M) <=> H2(4) + CO(12) (+M) + high-P-rate-constant: + A: 37000000000000.0 + Ea: 71.969 + b: 0.0 + low-P-rate-constant: + A: 4.4e+38 + Ea: 93.932 + b: -6.1 + note: |- + Reaction index: Chemkin #1948; RMG #65 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H2(4); CH2O(15), CO(12); + Reaction library: 'NOx2018' + type: falloff +- equation: H(3) + CH2O(15) <=> H(3) + H2(4) + CO(12) + note: |- + Reaction index: Chemkin #1949; RMG #67 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); H(3), H(3); H(3), H2(4); + rate-constants: + - A: 720000000.0 + Ea: 11.733 + P: 0.04 atm + b: 1.903 + - A: 51000000.0 + Ea: 11.524 + P: 1.0 atm + b: 2.182 + - A: 1100000000.0 + Ea: 13.163 + P: 10.0 atm + b: 1.812 + type: pressure-dependent-Arrhenius +- equation: O(7) + CH2O(15) <=> H(3) + OH(6) + CO(12) + note: |- + Reaction index: Chemkin #1950; RMG #69 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O(7), H(3); O(7), OH(6); + rate-constant: + A: 2.5e+21 + Ea: 22.674 + b: -1.903 +- equation: OH(6) + CH2O(15) <=> H(3) + H2O(8) + CO(12) + note: |- + Reaction index: Chemkin #1951; RMG #71 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); OH(6), H(3); OH(6), H2O(8); + rate-constants: + - A: 70000000000.0 + Ea: 8.646 + P: 0.04 atm + b: 0.911 + - A: 72000000000.0 + Ea: 9.31 + P: 1.0 atm + b: 0.892 + - A: 84000000000.0 + Ea: 9.843 + P: 10.0 atm + b: 0.879 + type: pressure-dependent-Arrhenius +- equation: HO2(9) + CH2O(15) <=> H(3) + H2O2(10) + CO(12) + note: |- + Reaction index: Chemkin #1952; RMG #73 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); HO2(9), H(3); HO2(9), H2O2(10); + rate-constant: + A: 250000000000000.0 + Ea: 30.12 + b: 0.027 +- equation: O2(2) + CH2O(15) <=> H(3) + HO2(9) + CO(12) + note: |- + Reaction index: Chemkin #1953; RMG #75 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O2(2), H(3); O2(2), HO2(9); + rate-constant: + A: 1400000000000000.0 + Ea: 56.388 + b: 0.027 +- equation: O(7) + CH3(17) <=> H(3) + H2(4) + CO(12) + note: |- + Reaction index: Chemkin #1954; RMG #98 + Library reaction: NOx2018 + Flux pairs: CH3(17), CO(12); O(7), H(3); O(7), H2(4); + rate-constant: + A: 15000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + CH3(17) <=> H(3) + CO(12) + CH4(18) + note: |- + Reaction index: Chemkin #1955; RMG #111 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); CH3(17), H(3); CH3(17), CH4(18); + rate-constant: + A: 190000000000.0 + Ea: 24.224 + b: 0.887 +- duplicate: true + equation: O(7) + CH2(19) <=> H(3) + H(3) + CO(12) + note: |- + Reaction index: Chemkin #1956; RMG #122 + Library reaction: NOx2018 + rate-constant: + A: 120000000000000.0 + Ea: 0.536 + b: 0.0 +- duplicate: true + equation: O(7) + CH2(19) <=> H(3) + H(3) + CO(12) + note: |- + Reaction index: Chemkin #1957; RMG #122 + Library reaction: NOx2018 + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CH2(19) <=> H2(4) + CO(12) + note: |- + Reaction index: Chemkin #1958; RMG #123 + Library reaction: NOx2018 + Flux pairs: CH2(19), CO(12); O(7), H2(4); + rate-constant: + A: 80000000000000.0 + Ea: 0.536 + b: 0.0 +- equation: CO2(13) + CH2(19) <=> CO(12) + CH2O(15) + note: |- + Reaction index: Chemkin #1959; RMG #128 + Library reaction: NOx2018 + Flux pairs: CO2(13), CH2O(15); CH2(19), CO(12); + rate-constant: + A: 100000000000.0 + Ea: 1.0 + b: 0.0 +- equation: O(7) + C2H4(22) <=> H(3) + CO(12) + CH3(17) + note: |- + Reaction index: Chemkin #1960; RMG #256 + Library reaction: NOx2018 + Flux pairs: C2H4(22), CO(12); O(7), H(3); O(7), CH3(17); + rate-constant: + A: 3.5e+27 + Ea: 22.819 + b: -4.19 +- equation: CO(12) + CH3CH2O(40) <=> CO2(13) + C2H5(29) + note: |- + Reaction index: Chemkin #1961; RMG #379 + Library reaction: NOx2018 + Flux pairs: CH3CH2O(40), C2H5(29); CO(12), CO2(13); + rate-constant: + A: 9.5e+25 + Ea: 9.08 + b: -4.93 +- equation: CH3CHO(39) <=> CO(12) + CH4(18) + note: |- + Reaction index: Chemkin #1962; RMG #382 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CO(12); CH3CHO(39), CH4(18); + rate-constants: + - A: 5.1e+45 + Ea: 89.018 + P: 0.05 atm + b: -9.85 + - A: 1.4e+45 + Ea: 87.925 + P: 0.1 atm + b: -9.65 + - A: 1.9e+45 + Ea: 89.415 + P: 1.0 atm + b: -9.43 + - A: 1.6e+45 + Ea: 92.793 + P: 10.0 atm + b: -9.1 + type: pressure-dependent-Arrhenius +- equation: CH2CHO(44) <=> CO(12) + CH3(17) + note: |- + Reaction index: Chemkin #1963; RMG #457 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CO(12); CH2CHO(44), CH3(17); + rate-constants: + - A: 1.2e+30 + Ea: 41.332 + P: 0.01 atm + b: -6.07 + - A: 1.5e+31 + Ea: 42.478 + P: 0.025 atm + b: -6.27 + - A: 6.4e+32 + Ea: 44.282 + P: 0.1 atm + b: -6.57 + - A: 6.5e+34 + Ea: 47.191 + P: 1.0 atm + b: -6.87 + - A: 2.2e+35 + Ea: 49.548 + P: 10.0 atm + b: -6.76 + - A: 2.2e+33 + Ea: 50.448 + P: 100.0 atm + b: -5.97 + type: pressure-dependent-Arrhenius +- equation: H(3) + CH2CHO(44) <=> H(3) + CO(12) + CH3(17) + note: |- + Reaction index: Chemkin #1964; RMG #459 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CO(12); H(3), H(3); H(3), CH3(17); + rate-constants: + - A: 1.1e+27 + Ea: 23.047 + P: 0.01 atm + b: -3.408 + - A: 1.5e+28 + Ea: 23.989 + P: 0.1 atm + b: -3.716 + - A: 1.1e+32 + Ea: 27.62 + P: 1.0 atm + b: -4.773 + - A: 1.7e+35 + Ea: 32.381 + P: 10.0 atm + b: -5.573 + - A: 4.5e+30 + Ea: 33.356 + P: 100.0 atm + b: -4.166 + type: pressure-dependent-Arrhenius +- equation: O(7) + CH2CHO(44) <=> H(3) + CO(12) + CH2O(15) + note: |- + Reaction index: Chemkin #1965; RMG #462 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CH2O(15); O(7), H(3); O(7), CO(12); + rate-constant: + A: 3.0e+23 + Ea: 19.927 + b: -2.473 +- equation: O2(2) + CH2CHO(44) <=> OH(6) + CO(12) + CH2O(15) + note: |- + Reaction index: Chemkin #1966; RMG #467 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CH2O(15); O2(2), OH(6); O2(2), CO(12); + rate-constant: + A: 70000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CH2CHO(44) <=> H(3) + CO(12) + C2H4(22) + note: |- + Reaction index: Chemkin #1967; RMG #469 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), C2H4(22); CH2(19), H(3); CH2(19), CO(12); + rate-constant: + A: 3.0e+23 + Ea: 19.927 + b: -2.473 +- equation: CO(12) + CH3CH2OO(41) <=> CO2(13) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #1968; RMG #526 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); CO(12), CO2(13); + rate-constant: + A: 160000.0 + Ea: 17.94 + b: 2.18 +- equation: CH2O(15) + CH3CH2OO(41) <=> H(3) + CO(12) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #1969; RMG #531 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); CH2O(15), H(3); CH2O(15), CO(12); + rate-constant: + A: 250000000000000.0 + Ea: 30.133 + b: 0.027 +- equation: O(7) + C2H4(22) <=> CO(12) + CH4(18) + note: |- + Reaction index: Chemkin #1970; RMG #1454 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(22), CO(12); O(7), CH4(18); + rate-constant: + A: 10000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH2(19) <=> H(3) + OH(6) + CO(12) + note: |- + Reaction index: Chemkin #1971; RMG #4230 + Library reaction: FFCM1(-) + Flux pairs: CH2(19), CO(12); O2(2), H(3); O2(2), OH(6); + rate-constant: + A: 2643000000000.0 + Ea: 1.0 + b: 0.0 +- equation: O2(2) + CH2(19) <=> H2O(8) + CO(12) + note: |- + Reaction index: Chemkin #1972; RMG #4232 + Library reaction: FFCM1(-) + Flux pairs: CH2(19), CO(12); O2(2), H2O(8); + rate-constant: + A: 520000000000.0 + Ea: 1.0 + b: 0.0 +- duplicate: true + equation: O(7) + CH2(19) <=> H(3) + H(3) + CO(12) + note: |- + Reaction index: Chemkin #1973; RMG #4270 + Library reaction: NOx2018 + rate-constant: + A: 120000000000000.0 + Ea: 0.536 + b: 0.0 +- duplicate: true + equation: O(7) + CH2(19) <=> H(3) + H(3) + CO(12) + note: |- + Reaction index: Chemkin #1974; RMG #4270 + Library reaction: NOx2018 + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C7H14O2(1598) <=> C7H15O2(1558) + note: |- + Reaction index: Chemkin #1975; RMG #16973 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14O2(1598), C7H15O2(1558); H(3), C7H15O2(1558); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + C7H15O2(1558) <=> H2(4) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1976; RMG #16995 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C7H15O2(1558) <=> H2O(8) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1977; RMG #17005 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C7H15O2(1558) <=> OH(6) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1978; RMG #17016 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.631 + b: -3.93 +- equation: HO2(9) + C7H15O2(1558) <=> H2O2(10) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1979; RMG #17025 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C7H15O2(1558) <=> HO2(9) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1980; RMG #17039 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.119 + b: 0.0 +- equation: NC3H7(244) + C7H15O2(1558) <=> C3H8(243) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1981; RMG #17059 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C7H15O2(1558) <=> CH4(18) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1982; RMG #17107 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: NC3H7O2(248) + C7H15O2(1558) <=> NC3H7O2H(249) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1983; RMG #17140 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + C7H15O2(1558) <=> PC4H9O2H(331) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1984; RMG #17151 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C7H15O2(1558) <=> CH3CH2OOH(63) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1985; RMG #17176 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + C7H15O2(1558) <=> PC4H9O2H(331) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1986; RMG #17213 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-3(260) + C7H15O2(1558) <=> NC3H7O2H(249) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1987; RMG #17305 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C7H15O2(1558) <=> C3H8(243) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1988; RMG #17317 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1558) <=> C7H14O2(1598) + n-heptane(1) + note: |- + Reaction index: Chemkin #1989; RMG #17407 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1558) <=> C7H14O2(1598) + n-heptane(1) + note: |- + Reaction index: Chemkin #1990; RMG #17422 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCC[CH]CCC(872) + C7H15O2(1558) <=> C7H14O2(1598) + n-heptane(1) + note: |- + Reaction index: Chemkin #1991; RMG #17474 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1558) <=> C7H14O2(1598) + n-heptane(1)' + note: |- + Reaction index: Chemkin #1992; RMG #17486 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C7H15O2(1558) <=> PC4H9O2H(331) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1993; RMG #17520 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1247) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #1994; RMG #17550 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1256) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #1995; RMG #17565 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1294) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1996; RMG #17607 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1558) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #1997; RMG #17634 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1283) + C7H15O2(1558) <=> C7H14O2(1598) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #1998; RMG #18721 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C7H15O2(1558) <=> NC3H7O2H(249) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #1999; RMG #20590 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H5-A(246) + C7H15O2(1558) <=> C3H6(247) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2000; RMG #22534 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CC[O](996) + C7H15O2(1558) <=> PC4H9O(360) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2001; RMG #24472 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1445) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2002; RMG #27654 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1558) <=> C4H8-1(334) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2003; RMG #29424 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1558) <=> C4H8-2(335) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2004; RMG #29450 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1558) + C7H15O2(1465) <=> C7H14O2(1598) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2005; RMG #31454 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H15O2(1558) <=> CH3(17) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2006; RMG #32213 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O2(1558) <=> C4H8-1(334) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2007; RMG #33640 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2330) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2008; RMG #35927 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2009; RMG #36821 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1633) + C7H15O2(1558) <=> C7H14O2(1598) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2010; RMG #39131 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1558) + C7H15O2(1464) <=> C7H14O2(1598) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2011; RMG #40202 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2586) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2012; RMG #45568 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2CHO(44) + C7H15O2(1558) <=> CH3CHO(39) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2013; RMG #60619 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C3H6OOH1-3(260) <=> C3H7O4(265) + note: |- + Reaction index: Chemkin #2014; RMG #1731 + Library reaction: CurranPentane + Flux pairs: O2(2), C3H7O4(265); C3H6OOH1-3(260), C3H7O4(265); + rate-constant: + A: 3.433e+16 + Ea: 0.199 + b: -1.627 +- equation: NC5KET13(613) <=> OH(6) + CHOCH2C3H6O(664) + note: |- + Reaction index: Chemkin #2015; RMG #3696 + Library reaction: CurranPentane + Flux pairs: NC5KET13(613), OH(6); NC5KET13(613), CHOCH2C3H6O(664); + rate-constant: + A: 1.05e+16 + Ea: 42.6 + b: 0.0 +- equation: H(3) + C2H5CHO(228) <=> NC3H7O(325) + note: |- + Reaction index: Chemkin #2016; RMG #2080 + Library reaction: CurranPentane + Flux pairs: H(3), NC3H7O(325); C2H5CHO(228), NC3H7O(325); + rate-constant: + A: 4000000000000.0 + Ea: 6.26 + b: 0.0 +- equation: CHOCH2C3H6O(664) <=> CH2CHO(44) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2017; RMG #3697 + Library reaction: CurranPentane + Flux pairs: CHOCH2C3H6O(664), CH2CHO(44); CHOCH2C3H6O(664), C2H5CHO(228); + rate-constant: + A: 2900000000000.0 + Ea: 11.08 + b: 0.38 +- data: + - - 1.876 + - 0.157 + - -0.0418 + - 0.003039 + - - 6.621 + - 0.2643 + - -0.06591 + - 0.002853 + - - -0.08055 + - 0.1557 + - -0.03008 + - -0.002304 + - - -0.04799 + - 0.05904 + - -0.003428 + - -0.003787 + - - -0.01326 + - 0.008985 + - 0.005039 + - -0.001913 + - - -0.000276 + - -0.003695 + - 0.003113 + - 4.285e-05 + equation: NC3H7O2(248) <=> OH(6) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2018; RMG #5125 + PDep reaction: PDepNetwork #63 + Flux pairs: NC3H7O2(248), OH(6); NC3H7O2(248), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.625 + - 0.2548 + - -0.03754 + - -0.0008046 + - - 5.43 + - 0.3978 + - -0.04925 + - -0.003795 + - - -0.122 + - 0.1878 + - -0.009768 + - -0.00426 + - - -0.05788 + - 0.04776 + - 0.005166 + - -0.001338 + - - -0.01249 + - 0.003397 + - 0.002662 + - 0.0005229 + - - -0.0025 + - 0.0003588 + - -0.0002865 + - 0.0003363 + equation: C3H6OOH1-3(260) <=> OH(6) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2019; RMG #7511 + PDep reaction: PDepNetwork #108 + Flux pairs: C3H6OOH1-3(260), OH(6); C3H6OOH1-3(260), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -3.785 + - -0.8248 + - -0.09862 + - 0.0002966 + - - 8.957 + - 0.5499 + - -0.002185 + - -0.01403 + - - -0.2995 + - 0.1002 + - 0.02531 + - -0.001251 + - - -0.1637 + - -0.01114 + - 0.009832 + - 0.001881 + - - -0.05783 + - -0.01163 + - 0.001715 + - 0.001018 + - - -0.009204 + - 0.001415 + - 0.0003813 + - 0.000249 + equation: CH2O(15) + C4H8-1(334) <=> C2H4(22) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2020; RMG #16325 + PDep reaction: PDepNetwork #162 + Flux pairs: C4H8-1(334), C2H5CHO(228); CH2O(15), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -0.06927 + - 0.2508 + - -0.04566 + - 0.002215 + - - 8.243 + - 0.3548 + - -0.04667 + - -0.003056 + - - -0.5197 + - 0.1532 + - -0.005392 + - -0.003741 + - - -0.1462 + - 0.03516 + - 0.006767 + - -0.0008815 + - - -0.0341 + - -0.002466 + - 0.004674 + - 0.0005415 + - - -0.005055 + - -0.004087 + - 0.001427 + - 0.0004062 + equation: C5H10O1-3(594) <=> C2H4(22) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2021; RMG #16622 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), C2H4(22); C5H10O1-3(594), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.774 + - 0.2967 + - -0.05495 + - 0.005465 + - - 5.513 + - 0.4232 + - -0.05356 + - -0.002614 + - - -0.1125 + - 0.1724 + - 0.003633 + - -0.008044 + - - -0.06367 + - 0.03998 + - 0.01184 + - -0.002366 + - - -0.02382 + - 0.007427 + - 0.00241 + - 0.00111 + - - -0.009908 + - 0.004003 + - -0.001103 + - 0.0006323 + equation: C3H6OOH1-2(259) <=> OH(6) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2022; RMG #20654 + PDep reaction: PDepNetwork #209 + Flux pairs: C3H6OOH1-2(259), OH(6); C3H6OOH1-2(259), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.3 + - 0.7077 + - -0.1313 + - 0.008467 + - - 11.89 + - 0.5756 + - 0.01769 + - -0.02817 + - - -0.1269 + - 0.1246 + - 0.04819 + - -0.002646 + - - -0.09601 + - -0.0002157 + - 0.01649 + - 0.005552 + - - -0.03537 + - -0.01378 + - 0.0002503 + - 0.002741 + - - -0.008438 + - -0.007397 + - -0.002398 + - 0.000351 + equation: CH2O(15) + C2H4(22) <=> C2H5CHO(228) + note: |- + Reaction index: Chemkin #2023; RMG #23246 + PDep reaction: PDepNetwork #144 + Flux pairs: CH2O(15), C2H5CHO(228); C2H4(22), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + NC3H7O(325) <=> H2(4) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2024; RMG #23278 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: OH(6) + NC3H7O(325) <=> H2O(8) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2025; RMG #23283 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O(7) + NC3H7O(325) <=> OH(6) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2026; RMG #23287 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + NC3H7O(325) <=> H2O2(10) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2027; RMG #23291 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O2(2) + NC3H7O(325) <=> HO2(9) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2028; RMG #23301 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 37780320000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7(244) + NC3H7O(325) <=> C2H5CHO(228) + C3H8(243) + note: |- + Reaction index: Chemkin #2029; RMG #23313 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + NC3H7O(325) <=> CH4(18) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2030; RMG #23344 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: NC3H7O(325) + NC3H7O2(248) <=> C2H5CHO(228) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2031; RMG #23363 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + PC4H9O2(330) <=> C2H5CHO(228) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2032; RMG #23370 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2OO(41) + NC3H7O(325) <=> CH3CH2OOH(63) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2033; RMG #23386 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C4H8OOH1-3(363) <=> C2H5CHO(228) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2034; RMG #23410 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C3H6OOH1-3(260) <=> C2H5CHO(228) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2035; RMG #23468 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: IC3H7(245) + NC3H7O(325) <=> C2H5CHO(228) + C3H8(243) + note: |- + Reaction index: Chemkin #2036; RMG #23476 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C[CH]CCCCC(874) <=> C2H5CHO(228) + n-heptane(1) + note: |- + Reaction index: Chemkin #2037; RMG #23530 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + CC[CH]CCCC(871) <=> C2H5CHO(228) + n-heptane(1) + note: |- + Reaction index: Chemkin #2038; RMG #23540 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + CCC[CH]CCC(872) <=> C2H5CHO(228) + n-heptane(1) + note: |- + Reaction index: Chemkin #2039; RMG #23572 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + [CH2]CCCCCC(875) <=> C2H5CHO(228) + n-heptane(1) + note: |- + Reaction index: Chemkin #2040; RMG #23579 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C4H8OOH1-4(364) <=> C2H5CHO(228) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2041; RMG #23605 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C7H15O2(1247) <=> C2H5CHO(228) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2042; RMG #23623 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C7H15O2(1256) <=> C2H5CHO(228) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2043; RMG #23633 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C7H15O2(1294) <=> C2H5CHO(228) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2044; RMG #23663 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C7H15O2(1558) <=> C2H5CHO(228) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2045; RMG #23683 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C7H15O2(1283) <=> C2H5CHO(228) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2046; RMG #23702 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C3H6OOH1-2(259) <=> C2H5CHO(228) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2047; RMG #23733 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5-A(246) + NC3H7O(325) <=> C3H6(247) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2048; RMG #23754 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 25244360000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C[CH]CC[O](996) <=> C2H5CHO(228) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2049; RMG #24603 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- data: + - - 6.627 + - 1.228 + - -0.05924 + - -0.00423 + - - -1.126 + - 0.3869 + - 0.07496 + - 0.002611 + - - -0.3546 + - -0.1109 + - -0.00689 + - 0.004 + - - 0.002276 + - -0.01794 + - -0.01188 + - -0.001993 + - - 0.04109 + - 0.01198 + - 0.000909 + - -0.0009424 + - - 0.02604 + - 0.003894 + - 0.002187 + - 0.0002612 + equation: C5H10O(1562) <=> C2H4(22) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2050; RMG #26359 + PDep reaction: PDepNetwork #279 + Flux pairs: C5H10O(1562), C2H4(22); C5H10O(1562), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -3.865 + - 0.3733 + - -0.06337 + - 0.004677 + - - 10.15 + - 0.5597 + - -0.06723 + - -0.003207 + - - -0.4252 + - 0.2667 + - -0.003057 + - -0.007342 + - - -0.1917 + - 0.07784 + - 0.01433 + - -0.002101 + - - -0.06823 + - 0.006092 + - 0.007542 + - 0.001328 + - - -0.01732 + - -0.007384 + - 0.0007331 + - 0.001091 + equation: C3H6O1-2(262) <=> C2H5CHO(228) + note: |- + Reaction index: Chemkin #2051; RMG #26451 + PDep reaction: PDepNetwork #238 + Flux pairs: C3H6O1-2(262), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: NC3H7O(325) + C7H15O2(1445) <=> C2H5CHO(228) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2052; RMG #27792 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C4H71-3(336) <=> C2H5CHO(228) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2053; RMG #29751 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C4H71-3(336) <=> C2H5CHO(228) + C4H8-2(335) + note: |- + Reaction index: Chemkin #2054; RMG #29765 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C7H15O2(1465) <=> C2H5CHO(228) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2055; RMG #31592 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2(19) + NC3H7O(325) <=> CH3(17) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2056; RMG #32272 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: NC3H7O(325) + C4H71-4(337) <=> C2H5CHO(228) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2057; RMG #33856 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C7H14O(2330) <=> C2H5CHO(228) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2058; RMG #36052 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C7H14O(2126) <=> C2H5CHO(228) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2059; RMG #36946 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C7H15O2(1633) <=> C2H5CHO(228) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2060; RMG #39274 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C7H15O2(1464) <=> C2H5CHO(228) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2061; RMG #40340 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7O(325) + C7H14O(2586) <=> C2H5CHO(228) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2062; RMG #45688 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C2H5CHO(228) + PC4H9(328) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #2063; RMG #48013 + Template reaction: R_Addition_MultipleBond + Flux pairs: C2H5CHO(228), C7H15O(1254); PC4H9(328), C7H15O(1254); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: CH2CHO(44) + NC3H7O(325) <=> CH3CHO(39) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2064; RMG #60932 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- data: + - - -13.21 + - -0.6392 + - -0.1292 + - 0.003112 + - - 13.19 + - 0.5882 + - 0.06062 + - -0.02494 + - - 0.1559 + - 0.06083 + - 0.05269 + - 0.007356 + - - -0.03255 + - -0.02833 + - 0.005179 + - 0.007579 + - - -0.02248 + - -0.01616 + - -0.005893 + - 0.0009573 + - - -0.008354 + - -0.003982 + - -0.003277 + - -0.0008964 + equation: CH2O(15) + C2H4(22) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #2065; RMG #71061 + PDep reaction: PDepNetwork #144 + Flux pairs: C2H4(22), CH2CHO(44); CH2O(15), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.908 + - 1.421 + - -0.0396 + - -0.01245 + - - 0.6575 + - 0.09702 + - 0.04727 + - 0.01376 + - - -0.3311 + - -0.01544 + - -0.005944 + - -0.0005266 + - - -0.06081 + - -0.004463 + - -0.0026 + - -0.001038 + - - 0.007931 + - -0.000136 + - -0.0002258 + - -0.0001997 + - - 0.01486 + - 0.0003071 + - 0.0001423 + - 2.898e-05 + equation: CH3(17) + CH2CHO(44) <=> C3H6O1-2(262) + note: |- + Reaction index: Chemkin #2066; RMG #97195 + PDep reaction: PDepNetwork #897 + Flux pairs: CH3(17), C3H6O1-2(262); CH2CHO(44), C3H6O1-2(262); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.98 + - 0.1789 + - -0.03618 + - 0.00212 + - - -0.4756 + - 0.2948 + - -0.05158 + - 0.0002507 + - - -0.2238 + - 0.1707 + - -0.01714 + - -0.003798 + - - -0.1072 + - 0.0701 + - 0.002314 + - -0.003178 + - - -0.04437 + - 0.01836 + - 0.005626 + - -0.0007945 + - - -0.01537 + - 0.0006295 + - 0.002963 + - 0.0004716 + equation: CH3(17) + CH2CHO(44) <=> C2H5CHO(228) + note: |- + Reaction index: Chemkin #2067; RMG #71073 + PDep reaction: PDepNetwork #898 + Flux pairs: CH3(17), C2H5CHO(228); CH2CHO(44), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O(7) + [CH2]CCCCCC(875) <=> CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2068; RMG #11611 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), CCCCCCC[O](1296); [CH2]CCCCCC(875), CCCCCCC[O](1296); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: CH2O(15) + [CH2]CCCCC(873) <=> CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2069; RMG #13250 + Template reaction: R_Addition_MultipleBond + Flux pairs: [CH2]CCCCC(873), CCCCCCC[O](1296); CH2O(15), CCCCCCC[O](1296); + From training reaction 2759 used for CO-HH_O;CsJ-CsHH + Exact match found for rate rule [CO-HH_O;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: O(7) + CCCCCCC[O](1296) <=> C7H15O2(1283) + note: |- + Reaction index: Chemkin #2070; RMG #18115 + Template reaction: Birad_R_Recombination + Flux pairs: CCCCCCC[O](1296), C7H15O2(1283); O(7), C7H15O2(1283); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: H(3) + C7H14O(2673) <=> CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2071; RMG #50569 + Template reaction: R_Recombination + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); H(3), CCCCCCC[O](1296); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + CCCCCCC[O](1296) <=> H2(4) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2072; RMG #50571 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + CCCCCCC[O](1296) <=> OH(6) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2073; RMG #50576 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + CCCCCCC[O](1296) <=> H2O(8) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2074; RMG #50584 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H14O(2673) <=> O2(2) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2075; RMG #50589 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H14O(2673) <=> HO2(9) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2076; RMG #50593 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C7H14O(2673) + n-heptane(1) <=> CC[CH]CCCC(871) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2077; RMG #50595 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + CCCCCCC[O](1296) <=> C7H14O(2673) + n-heptane(1) + note: |- + Reaction index: Chemkin #2078; RMG #50597 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2673) + n-heptane(1) <=> C[CH]CCCCC(874) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2079; RMG #50599 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + CCCCCCC[O](1296) <=> C7H14O(2673) + n-heptane(1)' + note: |- + Reaction index: Chemkin #2080; RMG #50601 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H14O(2673) <=> C4H8-1(334) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2081; RMG #50611 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H14O(2673) <=> C3H6(247) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2082; RMG #50622 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H14O(2673) <=> C5H10-1(565) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2083; RMG #50631 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H14O(2673) <=> C2H4(22) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2084; RMG #50644 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H14O(2673) <=> C6H12(898) + CCCCCCC[O](1296)' + note: |- + Reaction index: Chemkin #2085; RMG #50651 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + CCCCCCC[O](1296) <=> CH3(17) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2086; RMG #50666 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CCCC(904) + C7H14O(2673) <=> C6H12(898) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2087; RMG #50675 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(2673) <=> C5H10-1(565) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2088; RMG #50732 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H14O(2673) <=> C3H5-A(246) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2089; RMG #50768 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H14O(2673) <=> C4H8-2(335) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2090; RMG #50807 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(2673) <=> C4H8-1(334) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2091; RMG #50809 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(2673) <=> C4H71-3(336) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2092; RMG #50815 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + CCCCCCC[O](1296) <=> C4H8-1(334) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2093; RMG #50817 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H14O(2673) <=> C3H6(247) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2094; RMG #50837 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(2673) <=> C4H71-3(336) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2095; RMG #50866 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2673) + C[CH]CCCCC(874) <=> C7H14(1101) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2096; RMG #50898 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + C[CH]CCCCC(874) <=> C7H14(1099) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2097; RMG #50900 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + CC[CH]CCCC(871) <=> C7H14(1160) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2098; RMG #50915 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + CC[CH]CCCC(871) <=> C7H14(1101) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2099; RMG #50917 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + CCC[CH]CCC(872) <=> C7H14(1160) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2100; RMG #50961 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + [CH2]CCCCCC(875) <=> C7H14(1099) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2101; RMG #50972 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + C7H15O2(1558) <=> C7H14O2(1598) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2102; RMG #51123 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + C7H16O2(1246) <=> CCCCCCC[O](1296) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2103; RMG #51167 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCC[O](1296) + C7H15O2(1445) <=> C7H14O(2673) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2104; RMG #51173 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H14O(2673) <=> NC3H7O2(248) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2105; RMG #51237 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + CCCCCCC[O](1296) <=> NC3H7O2H(249) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2106; RMG #51239 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + CCCCCCC[O](1296) <=> NC3H7O2H(249) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2107; RMG #51243 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O(325) + C7H14O(2673) <=> C2H5CHO(228) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2108; RMG #51248 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3(17) + CCCCCCC[O](1296) <=> CH4(18) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2109; RMG #51254 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + CCCCCCC[O](1296) <=> C3H8(243) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2110; RMG #51314 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + CCCCCCC[O](1296) <=> C3H8(243) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2111; RMG #51316 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-3(336) + C7H14O(2673) <=> BD(149) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2112; RMG #51321 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C7H16O2(1255) <=> CCCCCCC[O](1296) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2113; RMG #51336 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2673) + C7H16O2(1255) <=> CCCCCCC[O](1296) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #2114; RMG #51346 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCC[O](1296) + C7H15O2(1464) <=> C7H14O(2673) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2115; RMG #51350 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H14O(2673) <=> CH3CH2OO(41) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2116; RMG #51371 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2673) + C7H16O2(1293) <=> CCCCCCC[O](1296) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2117; RMG #51382 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2673) + C7H16O2(1293) <=> CCCCCCC[O](1296) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2118; RMG #51388 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H71-4(337) + C7H14O(2673) <=> BD(149) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2119; RMG #51395 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH3CH2O(40) + C7H14O(2673) <=> CH3CHO(39) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2120; RMG #51420 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2126) + CCCCCCC[O](1296) <=> C7H14O(2673) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2121; RMG #51519 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + CCCCCCC[O](1296) <=> C7H14O(2673) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2122; RMG #51521 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH3CHO(39) + C7H14O(2673) <=> CH2CHO(44) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2123; RMG #51531 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: PC4H9O2H(331) + C7H14O(2673) <=> PC4H9O2(330) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2124; RMG #51573 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + CCCCCCC[O](1296) <=> PC4H9O2H(331) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2125; RMG #51577 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + CCCCCCC[O](1296) <=> PC4H9O2H(331) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2126; RMG #51581 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9O(360) + C7H14O(2673) <=> C[CH]CC[O](996) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2127; RMG #51588 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2673) + C7H15O(1254) <=> C7H14O(2330) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2128; RMG #51617 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[O]C[O](1343) + C7H14O(2673) <=> OCHO(66) + CCCCCCC[O](1296)' + note: |- + Reaction index: Chemkin #2129; RMG #53382 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2673) <=> CO2(13) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2130; RMG #56229 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OH(6) + CCCCCCC[O](1296) <=> CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2131; RMG #65191 + Template reaction: R_Recombination + Flux pairs: OH(6), CCCCCCCOO(1115); CCCCCCC[O](1296), CCCCCCCOO(1115); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + CCCCCCCOO(1115) <=> CCCCCCC[O](1296) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2132; RMG #65926 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCC[O](1296) + C7H15O2(1633) <=> C7H14O(2673) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2133; RMG #65929 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: HO2(9) + [CH2]CCCCC(873) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2134; RMG #4756 + Template reaction: R_Recombination + Flux pairs: [CH2]CCCCC(873), CCCCCCOO(908); HO2(9), CCCCCCOO(908); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R + rate-constant: + A: 308407000.0 + Ea: 0.0 + b: 0.967 +- equation: H(3) + CCCCCCO[O](909) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2135; RMG #6539 + Template reaction: R_Recombination + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); H(3), CCCCCCOO(908); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + CCCCCCOO(908) <=> H2(4) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2136; RMG #6540 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_pri;Y_rad] for rate rule [ROOH_pri;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + CCCCCCOO(908) <=> OH(6) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2137; RMG #6541 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + CCCCCCOO(908) <=> H2O(8) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2138; RMG #6556 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: HO2(9) + CCCCCCO[O](909) <=> O2(2) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2139; RMG #6557 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); HO2(9), O2(2); + From training reaction 244 used for Orad_O_H;OOC + Exact match found for rate rule [Orad_O_H;OOC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -8.2 to -8.2 kJ/mol. + rate-constant: + A: 120000000000.0 + Ea: -1.95 + b: 0.0 +- equation: H2O2(10) + CCCCCCO[O](909) <=> HO2(9) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2140; RMG #6564 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); H2O2(10), HO2(9); + From training reaction 37 used for H2O2;OOC + Exact match found for rate rule [H2O2;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.184 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + CC[CH]CCCC(871) <=> CCCCCCO[O](909) + n-heptane(1) + note: |- + Reaction index: Chemkin #2141; RMG #6565 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + CCC[CH]CCC(872) <=> CCCCCCO[O](909) + n-heptane(1) + note: |- + Reaction index: Chemkin #2142; RMG #6566 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C[CH]CCCCC(874) <=> CCCCCCO[O](909) + n-heptane(1) + note: |- + Reaction index: Chemkin #2143; RMG #6567 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + [CH2]CCCCCC(875) <=> CCCCCCO[O](909) + n-heptane(1) + note: |- + Reaction index: Chemkin #2144; RMG #6568 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + CCCCCCO[O](909) <=> C4H8-1(334) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2145; RMG #6575 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + CCCCCCO[O](909) <=> C3H6(247) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2146; RMG #6585 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + CCCCCCO[O](909) <=> C5H10-1(565) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2147; RMG #6594 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + CCCCCCO[O](909) <=> C2H4(22) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2148; RMG #6605 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: '[CH2]CCCCC(873) + CCCCCCO[O](909) <=> C6H12(898) + CCCCCCOO(908)' + note: |- + Reaction index: Chemkin #2149; RMG #6614 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CCCCCCOO(908) <=> CH3(17) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2150; RMG #6626 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: C[CH]CCCC(904) + CCCCCCO[O](909) <=> C6H12(898) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2151; RMG #6635 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: C5H11-2(563) + CCCCCCO[O](909) <=> C5H10-1(565) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2152; RMG #6693 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.268 + b: 0.0 +- equation: C3H5-A(246) + CCCCCCOO(908) <=> C3H6(247) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2153; RMG #6738 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: SC4H9(329) + CCCCCCO[O](909) <=> C4H8-2(335) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2154; RMG #6940 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + CCCCCCO[O](909) <=> C4H8-1(334) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2155; RMG #6941 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.297 + b: 0.0 +- equation: C4H8-1(334) + CCCCCCO[O](909) <=> C4H71-3(336) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2156; RMG #7236 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: C4H71-4(337) + CCCCCCOO(908) <=> C4H8-1(334) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2157; RMG #7237 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C3H6OOH1-3(260) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2158; RMG #7334 + Template reaction: R_Recombination + Flux pairs: C3H6OOH1-3(260), CCCCCCOO(908); NC3H7(244), CCCCCCOO(908); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: IC3H7(245) + CCCCCCO[O](909) <=> C3H6(247) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2159; RMG #7643 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.111 + b: 0.0 +- equation: C4H8-2(335) + CCCCCCO[O](909) <=> C4H71-3(336) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2160; RMG #8565 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO] for rate rule [C/H3/Cd\H_Cd\H\Cs;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00346998 + Ea: 9.78 + b: 4.65 +- equation: CCCCCCO[O](909) + C[CH]CCCCC(874) <=> CCCCCCOO(908) + C7H14(1101) + note: |- + Reaction index: Chemkin #2161; RMG #9723 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCCCCCO[O](909) + C[CH]CCCCC(874) <=> CCCCCCOO(908) + C7H14(1099) + note: |- + Reaction index: Chemkin #2162; RMG #9724 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.228 + b: 0.0 +- equation: CCCCCCO[O](909) + CC[CH]CCCC(871) <=> CCCCCCOO(908) + C7H14(1160) + note: |- + Reaction index: Chemkin #2163; RMG #10115 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCCCCCO[O](909) + CC[CH]CCCC(871) <=> CCCCCCOO(908) + C7H14(1101) + note: |- + Reaction index: Chemkin #2164; RMG #10116 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CCCCCCO[O](909) + CCC[CH]CCC(872) <=> CCCCCCOO(908) + C7H14(1160) + note: |- + Reaction index: Chemkin #2165; RMG #11432 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCCCCCO[O](909) + [CH2]CCCCCC(875) <=> CCCCCCOO(908) + C7H14(1099) + note: |- + Reaction index: Chemkin #2166; RMG #11813 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C4H8OOH1-4(364) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2167; RMG #12825 + Template reaction: R_Recombination + Flux pairs: C4H8OOH1-4(364), CCCCCCOO(908); C2H5(29), CCCCCCOO(908); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: CCCCCCO[O](909) + C7H15O2(1558) <=> CCCCCCOO(908) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2168; RMG #17259 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCCCCCOO(908) + C7H15O2(1247) <=> CCCCCCO[O](909) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2169; RMG #18947 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + C7H15O2(1445) <=> CCCCCCO[O](909) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2170; RMG #18950 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + CCCCCCO[O](909) <=> NC3H7O2(248) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2171; RMG #23102 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + CCCCCCOO(908) <=> NC3H7O2H(249) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2172; RMG #23103 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + CCCCCCOO(908) <=> NC3H7O2H(249) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2173; RMG #23105 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O(325) + CCCCCCO[O](909) <=> C2H5CHO(228) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2174; RMG #23439 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH4(18) + CCCCCCO[O](909) <=> CH3(17) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2175; RMG #23811 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); CH4(18), CH3(17); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: IC3H7(245) + CCCCCCOO(908) <=> C3H8(243) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2176; RMG #27909 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); IC3H7(245), C3H8(243); + From training reaction 450 used for ROOH_pri;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_pri;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + CCCCCCOO(908) <=> C3H8(243) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2177; RMG #27910 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-3(336) + CCCCCCO[O](909) <=> BD(149) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2178; RMG #28589 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 7.81 + b: 0.0 +- equation: CCCCCCOO(908) + C7H15O2(1256) <=> CCCCCCO[O](909) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2179; RMG #30376 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + C7H15O2(1465) <=> CCCCCCO[O](909) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2180; RMG #30381 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C7H15O2(1464) <=> CCCCCCO[O](909) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2181; RMG #30383 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: CH3CH2OOH(63) + CCCCCCO[O](909) <=> CH3CH2OO(41) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2182; RMG #31808 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + C7H15O2(1294) <=> CCCCCCO[O](909) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2183; RMG #32484 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1294), C7H16O2(1293); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + C7H15O2(1558) <=> CCCCCCO[O](909) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2184; RMG #32487 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H71-4(337) + CCCCCCO[O](909) <=> BD(149) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2185; RMG #33092 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2O(40) + CCCCCCO[O](909) <=> CH3CHO(39) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2186; RMG #34896 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH2OOH(35) + C5H11-1(562) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2187; RMG #37190 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), CCCCCCOO(908); C5H11-1(562), CCCCCCOO(908); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: CCCCCCOO(908) + C7H14O(2126) <=> CCCCCCO[O](909) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2188; RMG #41475 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C7H14O(2586) <=> CCCCCCO[O](909) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2189; RMG #41476 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH2CHO(44) + CCCCCCOO(908) <=> CH3CHO(39) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2190; RMG #42447 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); CH2CHO(44), CH3CHO(39); + From training reaction 460 used for ROOH_pri;C_rad/H2/CO + Exact match found for rate rule [ROOH_pri;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: PC4H9O2H(331) + CCCCCCO[O](909) <=> PC4H9O2(330) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2191; RMG #46122 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C4H8OOH1-3(363) + CCCCCCOO(908) <=> PC4H9O2H(331) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2192; RMG #46124 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-4(364) + CCCCCCOO(908) <=> PC4H9O2H(331) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2193; RMG #46126 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: C[CH]CC[O](996) + CCCCCCOO(908) <=> PC4H9O(360) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2194; RMG #46619 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C7H14O(2330) <=> CCCCCCO[O](909) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2195; RMG #48269 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[O]C[O](1343) + CCCCCCO[O](909) <=> OCHO(66) + CCCCCCOO(908)' + note: |- + Reaction index: Chemkin #2196; RMG #52938 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + CCCCCCO[O](909) <=> CO2(13) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2197; RMG #55057 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: CCCCCCOO(908) + C7H15O2(1283) <=> CCCCCCO[O](909) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2198; RMG #65357 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1283), CCCCCCCOO(1115); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CCCCCCOO(908) + C7H15O2(1633) <=> CCCCCCO[O](909) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2199; RMG #65360 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C7H14O(2673) <=> CCCCCCO[O](909) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2200; RMG #72867 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(2673), CCCCCCC[O](1296); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: H(3) + C7H14O(2673) <=> C7H15O(3066) + note: |- + Reaction index: Chemkin #2201; RMG #50568 + Template reaction: R_Recombination + Flux pairs: C7H14O(2673), C7H15O(3066); H(3), C7H15O(3066); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(3066) <=> H2(4) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2202; RMG #50570 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); H(3), H2(4); + From training reaction 192 used for O/H/NonDeC;H_rad + Exact match found for rate rule [O/H/NonDeC;H_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 41000.0 + Ea: 9.221 + b: 2.658 +- equation: O(7) + C7H15O(3066) <=> OH(6) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2203; RMG #50575 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); O(7), OH(6); + From training reaction 194 used for O/H/NonDeC;O_atom_triplet + Exact match found for rate rule [O/H/NonDeC;O_atom_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 3700000000000.0 + Ea: 5.305 + b: 0.0 +- equation: OH(6) + C7H15O(3066) <=> H2O(8) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2204; RMG #50583 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); OH(6), H2O(8); + From training reaction 196 used for O/H/NonDeC;O_pri_rad + Exact match found for rate rule [O/H/NonDeC;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 27000000.0 + Ea: 0.113 + b: 1.443 +- equation: HO2(9) + C7H14O(2673) <=> O2(2) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2205; RMG #50588 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); HO2(9), O2(2); + From training reaction 200 used for Orad_O_H;O_rad/NonDeC + Exact match found for rate rule [Orad_O_H;O_rad/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 140000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C7H15O(3066) <=> H2O2(10) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2206; RMG #50592 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); HO2(9), H2O2(10); + From training reaction 198 used for O/H/NonDeC;O_rad/NonDeO + Exact match found for rate rule [O/H/NonDeC;O_rad/NonDeO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.0015 + Ea: 18.223 + b: 4.61 +- equation: C7H14O(2673) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2207; RMG #50594 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 220000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2208; RMG #50596 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2209; RMG #50598 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 220000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + n-heptane(1) <=> [CH2]CCCCCC(875) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2210; RMG #50600 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 24000.0 + Ea: 15.75 + b: 2.55 +- equation: PC4H9(328) + C7H14O(2673) <=> C4H8-1(334) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2211; RMG #50610 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H14O(2673) <=> C3H6(247) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2212; RMG #50621 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-1(562) + C7H14O(2673) <=> C5H10-1(565) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2213; RMG #50630 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H14O(2673) <=> C2H4(22) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2214; RMG #50643 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(2673), C7H15O(3066); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 72300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]CCCCC(873) + C7H14O(2673) <=> C6H12(898) + C7H15O(3066)' + note: |- + Reaction index: Chemkin #2215; RMG #50650 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C7H15O(3066) <=> CH3(17) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2216; RMG #50665 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); CH2(19), CH3(17); + From training reaction 387 used for O/H/NonDeC;CH2_triplet + Exact match found for rate rule [O/H/NonDeC;CH2_triplet] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 14.4 + Ea: 6.94 + b: 3.1 +- equation: C[CH]CCCC(904) + C7H14O(2673) <=> C6H12(898) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2217; RMG #50674 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.347 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(2673) <=> C5H10-1(565) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2218; RMG #50731 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.371 + b: 0.0 +- equation: C3H6(247) + C7H14O(2673) <=> C3H5-A(246) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2219; RMG #50767 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.357 + Ea: 1.81 + b: 3.9 +- equation: SC4H9(329) + C7H14O(2673) <=> C4H8-2(335) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2220; RMG #50806 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H14O(2673) <=> C4H8-1(334) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2221; RMG #50808 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.389 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(2673) <=> C4H71-3(336) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2222; RMG #50814 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C4H8-1(334), C4H71-3(336); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;O_sec_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.000508 + Ea: 7.16 + b: 4.59 +- equation: C4H8-1(334) + C7H14O(2673) <=> C4H71-4(337) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2223; RMG #50816 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C4H8-1(334), C4H71-4(337); + Estimated using an average for rate rule [C/H3/Cs;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 49037.75 + Ea: 4.67 + b: 2.26 +- equation: IC3H7(245) + C7H14O(2673) <=> C3H6(247) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2224; RMG #50836 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 2.275 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(2673) <=> C4H71-3(336) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2225; RMG #50865 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C4H8-2(335), C4H71-3(336); + Estimated using average of templates [C/H3/Cd;O_rad/NonDeC] + [C/H3/Cd\H_Cd\H\Cs;O_sec_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.07405306 + Ea: 5.705 + b: 4.235 +- equation: C7H14O(2673) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2226; RMG #50897 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2227; RMG #50899 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 2.347 + b: 0.0 +- equation: C7H14O(2673) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2228; RMG #50914 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2229; RMG #50916 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2230; RMG #50960 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 68306000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2231; RMG #50971 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2232; RMG #51122 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C7H16O2(1246) <=> C7H15O(3066) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2233; RMG #51166 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1246), C7H15O2(1247); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_sec;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C7H14O(2673) + C7H16O2(1246) <=> C7H15O(3066) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #2234; RMG #51172 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: NC3H7O2H(249) + C7H14O(2673) <=> NC3H7O2(248) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2235; RMG #51236 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: NC3H7O2H(249) + C7H14O(2673) <=> C3H6OOH1-2(259) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2236; RMG #51238 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: NC3H7O2H(249) + C7H14O(2673) <=> C3H6OOH1-3(260) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2237; RMG #51242 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); NC3H7O2H(249), C3H6OOH1-3(260); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_rad/NonDeC] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 12000.0 + Ea: 15.75 + b: 2.55 +- equation: NC3H7O(325) + C7H14O(2673) <=> C2H5CHO(228) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2238; RMG #51247 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH4(18) + C7H14O(2673) <=> CH3(17) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2239; RMG #51253 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CH4(18), CH3(17); + From training reaction 321 used for C_methane;O_rad/NonDeC + Exact match found for rate rule [C_methane;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00062 + Ea: 5.58 + b: 5.0 +- equation: IC3H7(245) + C7H15O(3066) <=> C3H8(243) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2240; RMG #51313 + Template reaction: H_Abstraction + Flux pairs: C7H15O(3066), C7H14O(2673); IC3H7(245), C3H8(243); + From training reaction 390 used for O/H/NonDeC;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [O/H/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 14.5 + Ea: 10.33 + b: 3.1 +- equation: C3H8(243) + C7H14O(2673) <=> NC3H7(244) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2241; RMG #51315 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C3H8(243), NC3H7(244); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 24000.0 + Ea: 15.75 + b: 2.55 +- equation: C4H71-3(336) + C7H14O(2673) <=> BD(149) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2242; RMG #51320 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 4.003 + b: 0.0 +- equation: C7H14O(2673) + C7H16O2(1255) <=> C7H15O(3066) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2243; RMG #51335 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1255), C7H15O2(1256); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_sec;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C7H14O(2673) + C7H16O2(1255) <=> C7H15O(3066) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #2244; RMG #51345 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H16O2(1255) <=> C7H15O(3066) + C7H15O2(1464) + note: |- + Reaction index: Chemkin #2245; RMG #51349 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1255), C7H15O2(1464); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs|O;O_rad/NonDeC] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 12000.0 + Ea: 15.75 + b: 2.55 +- equation: CH3CH2OOH(63) + C7H14O(2673) <=> CH3CH2OO(41) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2246; RMG #51370 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C7H14O(2673) + C7H16O2(1293) <=> C7H15O(3066) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2247; RMG #51381 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1293), C7H15O2(1294); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_sec;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C7H14O(2673) + C7H16O2(1293) <=> C7H15O(3066) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2248; RMG #51387 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 220000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C4H71-4(337) + C7H14O(2673) <=> BD(149) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2249; RMG #51394 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2O(40) + C7H14O(2673) <=> CH3CHO(39) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2250; RMG #51419 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C7H14O(2673) + C7H15O(1245) <=> C7H14O(2126) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2251; RMG #51518 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H15O(1245), C7H14O(2126); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H15O(1245) <=> C7H14O(2586) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2252; RMG #51520 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: CH3CHO(39) + C7H14O(2673) <=> CH2CHO(44) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2253; RMG #51530 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CH3CHO(39), CH2CHO(44); + Estimated using average of templates [C/H3/OneDe;O_rad/NonDeC] + [C/H3/CO;O_sec_rad] for rate rule [C/H3/CO;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2948227.0 + Ea: 12.439 + b: 1.91 +- equation: PC4H9O2H(331) + C7H14O(2673) <=> PC4H9O2(330) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2254; RMG #51572 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: PC4H9O2H(331) + C7H14O(2673) <=> C4H8OOH1-3(363) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2255; RMG #51576 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); PC4H9O2H(331), C4H8OOH1-3(363); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: PC4H9O2H(331) + C7H14O(2673) <=> C4H8OOH1-4(364) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2256; RMG #51580 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); PC4H9O2H(331), C4H8OOH1-4(364); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 12000.0 + Ea: 15.75 + b: 2.55 +- equation: PC4H9O(360) + C7H14O(2673) <=> C[CH]CC[O](996) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2257; RMG #51587 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2258; RMG #51616 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: '[O]C[O](1343) + C7H14O(2673) <=> OCHO(66) + C7H15O(3066)' + note: |- + Reaction index: Chemkin #2259; RMG #53381 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C7H14O(2673) <=> CO2(13) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2260; RMG #56228 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: C7H14O(2673) + CCCCCCCOO(1115) <=> C7H15O(3066) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2261; RMG #65918 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C7H14O(2673) + CCCCCCCOO(1115) <=> C7H15O(3066) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #2262; RMG #65921 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CCCCCCCOO(1115), C7H15O2(1633); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: CCCCCCC[O](1296) <=> C7H15O(3066) + note: |- + Reaction index: Chemkin #2263; RMG #72628 + Template reaction: intra_H_migration + Flux pairs: CCCCCCC[O](1296), C7H15O(3066); + Estimated using template [R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;O_rad_out;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 80000000000.0 + Ea: 6.15 + b: 0.0 +- equation: C7H14O(2673) + CCCCCCC[O](1296) <=> C7H14O(2673) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2264; RMG #73727 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CCCCCCC[O](1296), C7H14O(2673); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: CCCCCCOO(908) + C7H14O(2673) <=> CCCCCCO[O](909) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2265; RMG #74670 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: O(7) + CCC[CH]CCC(872) <=> C7H15O(1292) + note: |- + Reaction index: Chemkin #2266; RMG #11283 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), C7H15O(1292); CCC[CH]CCC(872), C7H15O(1292); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H/NonDeC;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: O(7) + C7H15O(1292) <=> C7H15O2(1294) + note: |- + Reaction index: Chemkin #2267; RMG #15891 + Template reaction: Birad_R_Recombination + Flux pairs: C7H15O(1292), C7H15O2(1294); O(7), C7H15O2(1294); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: OH(6) + C7H15O(1292) <=> C7H16O2(1293) + note: |- + Reaction index: Chemkin #2268; RMG #32386 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H16O2(1293); C7H15O(1292), C7H16O2(1293); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: H(3) + C7H14O(1601) <=> C7H15O(1292) + note: |- + Reaction index: Chemkin #2269; RMG #44026 + Template reaction: R_Recombination + Flux pairs: C7H14O(1601), C7H15O(1292); H(3), C7H15O(1292); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1292) <=> H2(4) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2270; RMG #44028 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 127.65 + Ea: 4.7 + b: 3.68 +- equation: O(7) + C7H15O(1292) <=> OH(6) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2271; RMG #44033 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 2218.692 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + C7H15O(1292) <=> H2O(8) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2272; RMG #44041 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 28002300.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C7H14O(1601) <=> O2(2) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2273; RMG #44046 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C7H14O(1601) <=> HO2(9) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2274; RMG #44050 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: CC[CH]CCCC(871) + C7H15O(1292) <=> C7H14O(1601) + n-heptane(1) + note: |- + Reaction index: Chemkin #2275; RMG #44052 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CCC[CH]CCC(872) + C7H15O(1292) <=> C7H14O(1601) + n-heptane(1) + note: |- + Reaction index: Chemkin #2276; RMG #44054 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O(1292) <=> C7H14O(1601) + n-heptane(1) + note: |- + Reaction index: Chemkin #2277; RMG #44056 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1292) <=> C7H14O(1601) + n-heptane(1)' + note: |- + Reaction index: Chemkin #2278; RMG #44058 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C7H14O(1601) <=> C4H8-1(334) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2279; RMG #44068 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C7H14O(1601) <=> C3H6(247) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2280; RMG #44079 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C7H14O(1601) <=> C5H10-1(565) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2281; RMG #44088 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C7H14O(1601) <=> C2H4(22) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2282; RMG #44101 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(1601), C7H15O(1292); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: '[CH2]CCCCC(873) + C7H14O(1601) <=> C6H12(898) + C7H15O(1292)' + note: |- + Reaction index: Chemkin #2283; RMG #44108 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H15O(1292) <=> CH3(17) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2284; RMG #44123 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 3.02 + Ea: 7.47 + b: 3.46 +- equation: C[CH]CCCC(904) + C7H14O(1601) <=> C6H12(898) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2285; RMG #44132 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(1601) <=> C5H10-1(565) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2286; RMG #44189 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H14O(1601) <=> C3H5-A(246) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2287; RMG #44225 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C7H14O(1601) <=> C4H8-2(335) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2288; RMG #44264 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(1601) <=> C4H8-1(334) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2289; RMG #44266 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(1601) <=> C4H71-3(336) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2290; RMG #44272 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + C7H15O(1292) <=> C4H8-1(334) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2291; RMG #44274 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H14O(1601) <=> C3H6(247) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2292; RMG #44294 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(1601) <=> C4H71-3(336) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2293; RMG #44323 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(1601) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2294; RMG #44355 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2295; RMG #44357 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2296; RMG #44372 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2297; RMG #44374 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2298; RMG #44418 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2299; RMG #44429 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2300; RMG #44580 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H16O2(1246) <=> C7H15O(1292) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2301; RMG #44624 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1292) + C7H15O2(1445) <=> C7H14O(1601) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2302; RMG #44630 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C7H14O(1601) <=> NC3H7O2(248) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2303; RMG #44694 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C7H15O(1292) <=> NC3H7O2H(249) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2304; RMG #44696 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C7H15O(1292) <=> NC3H7O2H(249) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2305; RMG #44700 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O(325) + C7H14O(1601) <=> C2H5CHO(228) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2306; RMG #44705 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3(17) + C7H15O(1292) <=> CH4(18) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2307; RMG #44711 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.03212 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + C7H15O(1292) <=> C3H8(243) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2308; RMG #44771 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O(1292) <=> C3H8(243) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2309; RMG #44773 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H71-3(336) + C7H14O(1601) <=> BD(149) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2310; RMG #44778 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H16O2(1255) <=> C7H15O(1292) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2311; RMG #44793 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1292) + C7H15O2(1465) <=> C7H14O(1601) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2312; RMG #44803 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1292) + C7H15O2(1464) <=> C7H14O(1601) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2313; RMG #44807 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C7H14O(1601) <=> CH3CH2OO(41) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2314; RMG #44828 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(1601) + C7H16O2(1293) <=> C7H15O(1292) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2315; RMG #44839 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1292) + C7H15O2(1558) <=> C7H14O(1601) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2316; RMG #44845 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H71-4(337) + C7H14O(1601) <=> BD(149) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2317; RMG #44852 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH3CH2O(40) + C7H14O(1601) <=> CH3CHO(39) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2318; RMG #44877 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2126) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2319; RMG #44976 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2320; RMG #44978 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: CH3CHO(39) + C7H14O(1601) <=> CH2CHO(44) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2321; RMG #44988 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: PC4H9O2H(331) + C7H14O(1601) <=> PC4H9O2(330) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2322; RMG #46381 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H15O(1292) <=> PC4H9O2H(331) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2323; RMG #46383 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1292) <=> PC4H9O2H(331) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2324; RMG #46385 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C[CH]CC[O](996) + C7H15O(1292) <=> PC4H9O(360) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2325; RMG #47216 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2330) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2326; RMG #49048 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: H(3) + C7H14O(2885) <=> C7H15O(1292) + note: |- + Reaction index: Chemkin #2327; RMG #51667 + Template reaction: R_Recombination + Flux pairs: C7H14O(2885), C7H15O(1292); H(3), C7H15O(1292); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1292) <=> H2(4) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2328; RMG #51669 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); H(3), H2(4); + Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 16638.24 + Ea: 6.496 + b: 2.718 +- equation: O(7) + C7H15O(1292) <=> OH(6) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2329; RMG #51673 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); O(7), OH(6); + Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1940.0 + Ea: 4.66 + b: 3.23 +- equation: OH(6) + C7H15O(1292) <=> H2O(8) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2330; RMG #51681 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); OH(6), H2O(8); + Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 18800.0 + Ea: -1.004 + b: 2.67 +- equation: HO2(9) + C7H14O(2885) <=> O2(2) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2331; RMG #51685 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 3.062323 + Ea: 9.354 + b: 3.295 +- equation: H2O2(10) + C7H14O(2885) <=> HO2(9) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2332; RMG #51689 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.773899 + Ea: 1.143 + b: 3.328 +- equation: C7H14O(2885) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2333; RMG #51691 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2885) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2334; RMG #51693 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2885) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2335; RMG #51695 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1292) <=> C7H14O(2885) + n-heptane(1)' + note: |- + Reaction index: Chemkin #2336; RMG #51697 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: PC4H9(328) + C7H14O(2885) <=> C4H8-1(334) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2337; RMG #51705 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H14O(2885) <=> C3H6(247) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2338; RMG #51715 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-1(562) + C7H14O(2885) <=> C5H10-1(565) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2339; RMG #51723 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H14O(2885) <=> C2H4(22) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2340; RMG #51735 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C7H14O(2885), C7H15O(1292); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 68700000000000.0 + Ea: 0.0 + b: -0.35 +- equation: '[CH2]CCCCC(873) + C7H14O(2885) <=> C6H12(898) + C7H15O(1292)' + note: |- + Reaction index: Chemkin #2341; RMG #51741 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C7H15O(1292) <=> CH3(17) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2342; RMG #51755 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\OneNonDe;Y_1centerbirad] for rate rule [C/H3/Cs\H2\Cs;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 1940.0 + Ea: 4.66 + b: 3.23 +- equation: C[CH]CCCC(904) + C7H14O(2885) <=> C6H12(898) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2343; RMG #51763 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C7H14O(2885) <=> C5H10-1(565) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2344; RMG #51815 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C7H14O(2885) <=> C3H5-A(246) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2345; RMG #51849 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- equation: SC4H9(329) + C7H14O(2885) <=> C4H8-2(335) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2346; RMG #51885 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H14O(2885) <=> C4H8-1(334) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2347; RMG #51887 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C7H14O(2885) <=> C4H71-3(336) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2348; RMG #51893 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: C4H71-4(337) + C7H15O(1292) <=> C4H8-1(334) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2349; RMG #51895 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: IC3H7(245) + C7H14O(2885) <=> C3H6(247) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2350; RMG #51913 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C7H14O(2885) <=> C4H71-3(336) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2351; RMG #51941 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: C7H14O(2885) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2352; RMG #51971 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2353; RMG #51973 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2354; RMG #51987 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2355; RMG #51989 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2356; RMG #52031 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2357; RMG #52041 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2358; RMG #52183 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + C7H16O2(1246) <=> C7H15O(1292) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2359; RMG #52225 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2885) + C7H16O2(1246) <=> C7H15O(1292) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #2360; RMG #52231 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2H(249) + C7H14O(2885) <=> NC3H7O2(248) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2361; RMG #52293 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C7H14O(2885) <=> C3H6OOH1-2(259) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2362; RMG #52295 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H6OOH1-3(260) + C7H15O(1292) <=> NC3H7O2H(249) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2363; RMG #52299 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: NC3H7O(325) + C7H14O(2885) <=> C2H5CHO(228) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2364; RMG #52303 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + C7H15O(1292) <=> CH4(18) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2365; RMG #52309 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); CH3(17), CH4(18); + 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 + rate-constant: + A: 4.0 + Ea: 7.717 + b: 3.57 +- equation: C3H8(243) + C7H14O(2885) <=> IC3H7(245) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2366; RMG #52361 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C3H8(243), IC3H7(245); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- equation: NC3H7(244) + C7H15O(1292) <=> C3H8(243) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2367; RMG #52363 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); NC3H7(244), C3H8(243); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C4H71-3(336) + C7H14O(2885) <=> BD(149) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2368; RMG #52367 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2885) + C7H16O2(1255) <=> C7H15O(1292) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2369; RMG #52381 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2885) + C7H16O2(1255) <=> C7H15O(1292) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #2370; RMG #52391 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O(1292) + C7H15O2(1464) <=> C7H14O(2885) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2371; RMG #52395 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: CH3CH2OOH(63) + C7H14O(2885) <=> CH3CH2OO(41) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2372; RMG #52415 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2885) + C7H16O2(1293) <=> C7H15O(1292) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2373; RMG #52425 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2885) + C7H16O2(1293) <=> C7H15O(1292) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2374; RMG #52431 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C4H71-4(337) + C7H14O(2885) <=> BD(149) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2375; RMG #52437 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2O(40) + C7H14O(2885) <=> CH3CHO(39) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2376; RMG #52461 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C7H14O(2885) + C7H15O(1245) <=> C7H14O(2126) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2377; RMG #52551 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H15O(1245), C7H14O(2126); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2885) + C7H15O(1245) <=> C7H14O(2586) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2378; RMG #52553 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CHO(39) + C7H14O(2885) <=> CH2CHO(44) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2379; RMG #52563 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: PC4H9O2H(331) + C7H14O(2885) <=> PC4H9O2(330) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2380; RMG #52601 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H14O(2885) <=> C4H8OOH1-3(363) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2381; RMG #52605 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); PC4H9O2H(331), C4H8OOH1-3(363); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1292) <=> PC4H9O2H(331) + C7H14O(2885) + note: |- + Reaction index: Chemkin #2382; RMG #52609 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: PC4H9O(360) + C7H14O(2885) <=> C[CH]CC[O](996) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2383; RMG #52615 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2885) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2384; RMG #52643 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H14O(1601) <=> OCHO(66) + C7H15O(1292)' + note: |- + Reaction index: Chemkin #2385; RMG #53339 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C7H14O(2885) <=> OCHO(66) + C7H15O(1292)' + note: |- + Reaction index: Chemkin #2386; RMG #53387 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(1601) <=> CO2(13) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2387; RMG #56128 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2885) <=> CO2(13) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2388; RMG #56234 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C7H14O(1601) + CCCCCCCOO(1115) <=> C7H15O(1292) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2389; RMG #65864 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O(1292) + C7H15O2(1633) <=> C7H14O(1601) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2390; RMG #65867 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + CCCCCCCOO(1115) <=> C7H15O(1292) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2391; RMG #65942 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2885) + CCCCCCCOO(1115) <=> C7H15O(1292) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #2392; RMG #65945 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CCCCCCCOO(1115), C7H15O2(1633); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2673) + C7H15O(1292) <=> C7H14O(1601) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2393; RMG #73644 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2673), CCCCCCC[O](1296); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + CCCCCCC[O](1296) <=> C7H14O(2673) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2394; RMG #73748 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CCCCCCC[O](1296), C7H14O(2673); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CCCCCCOO(908) + C7H14O(1601) <=> CCCCCCO[O](909) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2395; RMG #74622 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCCCCCOO(908) + C7H14O(2885) <=> CCCCCCO[O](909) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2396; RMG #74690 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2673) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2397; RMG #76027 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2673), C7H15O(3066); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 220000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H15O(1292) <=> C7H14O(2885) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2398; RMG #76140 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); C7H14O(2673), C7H15O(3066); + Estimated using template [C/H3/Cs\OneNonDe;O_sec_rad] for rate rule [C/H3/Cs\H2\Cs;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 24000.0 + Ea: 15.75 + b: 2.55 +- equation: C7H14O(2885) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2399; RMG #77116 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2885), C7H15O(1292); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- data: + - - 1.914 + - 0.1178 + - -0.03685 + - 0.004247 + - - 6.683 + - 0.203 + - -0.06082 + - 0.005755 + - - -0.047 + - 0.1285 + - -0.03281 + - 0.0005001 + - - -0.03851 + - 0.05738 + - -0.008895 + - -0.002554 + - - -0.0153 + - 0.01619 + - 0.001649 + - -0.002284 + - - -0.004513 + - 0.002424 + - 0.002373 + - -0.0007615 + equation: PC4H9O2(330) <=> OH(6) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2400; RMG #5250 + PDep reaction: PDepNetwork #68 + Flux pairs: PC4H9O2(330), OH(6); PC4H9O2(330), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.205 + - 0.2199 + - -0.04011 + - 0.0002582 + - - 5.754 + - 0.3518 + - -0.05685 + - -0.001905 + - - -0.1516 + - 0.1795 + - -0.01694 + - -0.004003 + - - -0.06976 + - 0.05749 + - 0.002356 + - -0.00223 + - - -0.02386 + - 0.01277 + - 0.002882 + - -9.16e-05 + - - -0.008857 + - 0.003973 + - 0.0004415 + - 0.0002696 + equation: C4H8OOH1-3(363) <=> OH(6) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2401; RMG #6066 + PDep reaction: PDepNetwork #79 + Flux pairs: C4H8OOH1-3(363), OH(6); C4H8OOH1-3(363), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.702 + - 0.1463 + - -0.04022 + - 0.004885 + - - 3.994 + - 0.2419 + - -0.05853 + - 0.003217 + - - -0.08548 + - 0.1554 + - -0.02765 + - -0.002877 + - - -0.07158 + - 0.0844 + - -0.008789 + - -0.003545 + - - -0.0405 + - 0.03839 + - -0.0003942 + - -0.002164 + - - -0.01852 + - 0.01338 + - 0.002258 + - -0.0009668 + equation: C4H8OOH1-4(364) <=> OH(6) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2402; RMG #13173 + PDep reaction: PDepNetwork #127 + Flux pairs: C4H8OOH1-4(364), OH(6); C4H8OOH1-4(364), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -8.73 + - 0.287 + - -0.1741 + - -0.01092 + - - 11.68 + - 0.5226 + - -0.001578 + - -0.003096 + - - -0.1152 + - 0.1098 + - 0.02044 + - -0.003336 + - - -0.0483 + - -0.02785 + - 0.003928 + - 0.001252 + - - -0.02272 + - -0.0189 + - -0.002475 + - 0.001105 + - - -0.01844 + - -0.0003004 + - -0.001179 + - 0.0002663 + equation: CH2O(15) + C3H6(247) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2403; RMG #23849 + PDep reaction: PDepNetwork #150 + Flux pairs: CH2O(15), NC3H7CHO(408); C3H6(247), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -6.367 + - 1.38 + - -0.189 + - -0.0105 + - - 12.12 + - 0.2834 + - -0.003655 + - 0.006521 + - - -0.3201 + - 0.1215 + - 0.01454 + - -0.00446 + - - -0.06071 + - -0.004399 + - 0.002135 + - -0.0004645 + - - 0.00468 + - -0.01842 + - -0.002253 + - 0.001118 + - - 0.005366 + - -0.006706 + - -0.002143 + - 0.0006052 + equation: C4H8O1-3(358) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2404; RMG #23867 + PDep reaction: PDepNetwork #178 + Flux pairs: C4H8O1-3(358), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.982 + - 1.803 + - -0.1708 + - -0.0103 + - - 3.252 + - 0.5267 + - -0.004643 + - -0.00476 + - - -0.006408 + - 0.1042 + - 0.02002 + - -0.002969 + - - -0.0415 + - -0.03787 + - 0.001954 + - 0.001147 + - - -0.0296 + - -0.02474 + - -0.003577 + - 0.001065 + - - -0.02489 + - -0.002945 + - -0.0016 + - 0.000267 + equation: C[CH]CC[O](996) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2405; RMG #24627 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.957 + - 1.805 + - -0.1725 + - -0.01113 + - - 3.304 + - 0.5359 + - -0.001135 + - -0.003676 + - - -0.03679 + - 0.1011 + - 0.01874 + - -0.003502 + - - -0.0412 + - -0.03821 + - 0.002137 + - 0.001274 + - - -0.02875 + - -0.0247 + - -0.003541 + - 0.001081 + - - -0.02483 + - -0.002872 + - -0.001601 + - 0.0002521 + equation: C4H8O(1487) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2406; RMG #25536 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -9.602 + - 0.2236 + - -0.1775 + - -0.01112 + - - 12.5 + - 0.4879 + - -0.005819 + - -0.001607 + - - -0.1478 + - 0.106 + - 0.01671 + - -0.00368 + - - -0.07005 + - -0.03189 + - 0.002329 + - 0.000949 + - - -0.03561 + - -0.02402 + - -0.003193 + - 0.001134 + - - -0.02475 + - -0.003843 + - -0.001756 + - 0.0003286 + equation: C2H4(22) + CH3CHO(39) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2407; RMG #43290 + PDep reaction: PDepNetwork #440 + Flux pairs: C2H4(22), NC3H7CHO(408); CH3CHO(39), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H6(247) + NC3H7CHO(408) <=> C7H14O(1597) + note: |- + Reaction index: Chemkin #2408; RMG #43322 + Template reaction: 2+2_cycloaddition + Flux pairs: NC3H7CHO(408), C7H14O(1597); C3H6(247), C7H14O(1597); + Estimated from node Root + rate-constant: + A: 3.51258e+27 + Ea: 61.637 + b: -4.734 +- equation: C7H14O(1601) <=> C3H6(247) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2409; RMG #43997 + Template reaction: 1,4_Linear_birad_scission + Flux pairs: C7H14O(1601), NC3H7CHO(408); C7H14O(1601), C3H6(247); + From training reaction 0 used for RJJ + Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission + rate-constant: + A: 5422380000000.0 + Ea: 12.45 + b: -0.045 +- data: + - - 12.2 + - -0.1131 + - -0.06309 + - -0.02465 + - - 0.287 + - 0.02912 + - 0.01603 + - 0.00605 + - - 0.05144 + - 0.03783 + - 0.01965 + - 0.006475 + - - 0.0116 + - 0.01652 + - 0.008659 + - 0.002928 + - - -0.007388 + - -0.004288 + - -0.001819 + - -0.0002457 + - - -0.0102 + - -0.006998 + - -0.003335 + - -0.000842 + equation: O(7) + PC4H9(328) <=> H(3) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2410; RMG #46419 + PDep reaction: PDepNetwork #38 + Flux pairs: PC4H9(328), NC3H7CHO(408); O(7), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.05 + - -0.09454 + - -0.05364 + - -0.0217 + - - 0.05212 + - 0.02104 + - 0.01188 + - 0.004742 + - - 0.009323 + - 0.03239 + - 0.01729 + - 0.006094 + - - 0.00183 + - 0.01475 + - 0.007906 + - 0.002817 + - - -0.009037 + - -0.00352 + - -0.001596 + - -0.0003164 + - - -0.01018 + - -0.006083 + - -0.00302 + - -0.000869 + equation: H(3) + C[CH]CC[O](996) <=> H(3) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2411; RMG #46433 + PDep reaction: PDepNetwork #259 + Flux pairs: C[CH]CC[O](996), NC3H7CHO(408); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + PC4H9O(360) <=> H2(4) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2412; RMG #46446 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: OH(6) + PC4H9O(360) <=> H2O(8) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2413; RMG #46451 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O(7) + PC4H9O(360) <=> OH(6) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2414; RMG #46455 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + PC4H9O(360) <=> H2O2(10) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2415; RMG #46459 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O2(2) + PC4H9O(360) <=> HO2(9) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2416; RMG #46469 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 37780320000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7(244) + PC4H9O(360) <=> C3H8(243) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2417; RMG #46482 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + PC4H9O(360) <=> CH4(18) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2418; RMG #46515 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: NC3H7O2(248) + PC4H9O(360) <=> NC3H7O2H(249) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2419; RMG #46535 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + PC4H9O2(330) <=> NC3H7CHO(408) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2420; RMG #46542 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2OO(41) + PC4H9O(360) <=> CH3CH2OOH(63) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2421; RMG #46558 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + C4H8OOH1-3(363) <=> NC3H7CHO(408) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2422; RMG #46583 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + CCCCCCO[O](909) <=> NC3H7CHO(408) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2423; RMG #46612 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H6OOH1-3(260) + PC4H9O(360) <=> NC3H7O2H(249) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2424; RMG #46643 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: IC3H7(245) + PC4H9O(360) <=> C3H8(243) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2425; RMG #46651 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C[CH]CCCCC(874) <=> NC3H7CHO(408) + n-heptane(1) + note: |- + Reaction index: Chemkin #2426; RMG #46705 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + CC[CH]CCCC(871) <=> NC3H7CHO(408) + n-heptane(1) + note: |- + Reaction index: Chemkin #2427; RMG #46715 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + CCC[CH]CCC(872) <=> NC3H7CHO(408) + n-heptane(1) + note: |- + Reaction index: Chemkin #2428; RMG #46748 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + [CH2]CCCCCC(875) <=> NC3H7CHO(408) + n-heptane(1) + note: |- + Reaction index: Chemkin #2429; RMG #46755 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O(360) + C4H8OOH1-4(364) <=> NC3H7CHO(408) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2430; RMG #46780 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O(360) + C7H15O2(1247) <=> NC3H7CHO(408) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2431; RMG #46799 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + C7H15O2(1256) <=> NC3H7CHO(408) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2432; RMG #46809 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + C7H15O2(1294) <=> NC3H7CHO(408) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2433; RMG #46841 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + C7H15O2(1558) <=> NC3H7CHO(408) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2434; RMG #46860 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1283) <=> NC3H7CHO(408) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2435; RMG #46879 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H6OOH1-2(259) + PC4H9O(360) <=> NC3H7O2H(249) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2436; RMG #46911 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5-A(246) + PC4H9O(360) <=> C3H6(247) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2437; RMG #46932 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 25244360000000.0 + Ea: 0.0 + b: -0.199 +- equation: C[CH]CC[O](996) + PC4H9O(360) <=> NC3H7CHO(408) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2438; RMG #46968 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1445) <=> NC3H7CHO(408) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2439; RMG #47008 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C4H71-3(336) + PC4H9O(360) <=> C4H8-1(334) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2440; RMG #47021 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C4H71-3(336) + PC4H9O(360) <=> C4H8-2(335) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2441; RMG #47032 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O(360) + C7H15O2(1465) <=> NC3H7CHO(408) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2442; RMG #47059 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2(19) + PC4H9O(360) <=> CH3(17) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2443; RMG #47073 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: C4H71-4(337) + PC4H9O(360) <=> C4H8-1(334) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2444; RMG #47082 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O(360) + C7H14O(2330) <=> NC3H7CHO(408) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2445; RMG #47115 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(2126) <=> NC3H7CHO(408) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2446; RMG #47126 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1633) <=> NC3H7CHO(408) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2447; RMG #47150 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1464) <=> NC3H7CHO(408) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2448; RMG #47162 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O(360) + C7H14O(1601) <=> NC3H7CHO(408) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2449; RMG #47209 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(2586) <=> NC3H7CHO(408) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2450; RMG #47220 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- data: + - - 10.95 + - 0.775 + - -0.1938 + - 0.00313 + - - 0.5873 + - 0.2784 + - 0.03531 + - -0.02337 + - - -0.1722 + - 0.1489 + - 0.02384 + - -0.00984 + - - -0.09095 + - 0.0562 + - 0.01368 + - -0.001853 + - - -0.02155 + - -0.001597 + - 0.007013 + - 0.002461 + - - 0.001644 + - -0.01191 + - 0.001867 + - 0.002197 + equation: H(3) + NC3H7CHO(408) <=> PC4H9O(360) + note: |- + Reaction index: Chemkin #2451; RMG #79293 + PDep reaction: PDepNetwork #1279 + Flux pairs: H(3), PC4H9O(360); NC3H7CHO(408), PC4H9O(360); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: PC4H9O(360) + C7H14O(2673) <=> NC3H7CHO(408) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2452; RMG #51585 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: PC4H9O(360) + C7H14O(2673) <=> NC3H7CHO(408) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2453; RMG #51586 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(2885) <=> NC3H7CHO(408) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2454; RMG #52613 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH2CHO(44) + PC4H9O(360) <=> CH3CHO(39) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2455; RMG #61644 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: NC3H7(244) + NC3H7CHO(408) <=> C7H15O(1292) + note: |- + Reaction index: Chemkin #2456; RMG #76437 + Template reaction: R_Addition_MultipleBond + Flux pairs: NC3H7CHO(408), C7H15O(1292); NC3H7(244), C7H15O(1292); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- data: + - - -11.45 + - -0.7809 + - -0.1461 + - -0.0108 + - - 13.88 + - 0.6203 + - 0.04083 + - -0.01285 + - - 0.08959 + - 0.01847 + - 0.03021 + - 0.001821 + - - -0.08213 + - -0.05488 + - -0.002108 + - 0.003234 + - - -0.0338 + - -0.009272 + - -0.004362 + - 0.0003838 + - - -0.01188 + - 0.008315 + - 0.0005517 + - -0.0001076 + equation: CH2O(15) + C3H6(247) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2457; RMG #77391 + PDep reaction: PDepNetwork #150 + Flux pairs: C3H6(247), C3H8(243); CH2O(15), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.551 + - -0.86 + - -0.1532 + - -0.01093 + - - 4.278 + - 0.6151 + - 0.02861 + - -0.01221 + - - -0.06252 + - 0.03705 + - 0.02893 + - 0.0002002 + - - -0.1093 + - -0.05302 + - -0.000208 + - 0.002989 + - - -0.03801 + - -0.01272 + - -0.004133 + - 0.0006108 + - - -0.01185 + - 0.006744 + - 8.12e-05 + - -4.575e-05 + equation: CH2CHO(44) + C2H5(29) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #2458; RMG #77450 + PDep reaction: PDepNetwork #893 + Flux pairs: CH2CHO(44), C3H6(247); C2H5(29), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -9.727 + - 0.3753 + - -0.1679 + - -0.01108 + - - 14.14 + - 0.5718 + - 0.004163 + - -0.005446 + - - -0.1111 + - 0.09467 + - 0.02101 + - -0.003193 + - - -0.09552 + - -0.04325 + - 0.001981 + - 0.001584 + - - -0.004159 + - -0.02443 + - -0.003782 + - 0.00103 + - - 0.01234 + - -0.001523 + - -0.001387 + - 0.0001963 + equation: C4H8O1-3(358) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2459; RMG #77402 + PDep reaction: PDepNetwork #178 + Flux pairs: C4H8O1-3(358), CO(12); C4H8O1-3(358), C3H8(243); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.832 + - 0.2784 + - -0.1736 + - -0.01122 + - - 3.993 + - 0.5267 + - -0.002249 + - -0.002959 + - - -0.1339 + - 0.1049 + - 0.0178 + - -0.00367 + - - -0.08893 + - -0.03661 + - 0.002052 + - 0.001142 + - - -0.00152 + - -0.02506 + - -0.003463 + - 0.001103 + - - 0.01437 + - -0.003421 + - -0.001661 + - 0.0002773 + equation: CH2CHO(44) + C2H5(29) <=> C4H8O1-3(358) + note: |- + Reaction index: Chemkin #2460; RMG #77447 + PDep reaction: PDepNetwork #893 + Flux pairs: CH2CHO(44), C4H8O1-3(358); C2H5(29), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 1.277 + - 0.7319 + - -0.1439 + - -0.01076 + - - 5.458 + - 0.6188 + - 0.04019 + - -0.01339 + - - 0.1793 + - 0.00654 + - 0.02823 + - 0.001947 + - - -0.09263 + - -0.06218 + - -0.004598 + - 0.002984 + - - -0.05202 + - -0.01138 + - -0.005443 + - 0.0002075 + - - -0.02421 + - 0.007592 + - 0.0002226 + - -0.0001735 + equation: C[CH]CC[O](996) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2461; RMG #77413 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), CO(12); C[CH]CC[O](996), C3H8(243); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.747 + - 0.6533 + - -0.1509 + - -0.01083 + - - 4.634 + - 0.615 + - 0.02773 + - -0.01293 + - - 0.04546 + - 0.02561 + - 0.0273 + - 0.0003743 + - - -0.1154 + - -0.06142 + - -0.002638 + - 0.002804 + - - -0.05352 + - -0.01569 + - -0.005293 + - 0.0004823 + - - -0.02273 + - 0.005674 + - -0.0003238 + - -9.471e-05 + equation: C[CH]CC[O](996) <=> CH2CHO(44) + C2H5(29) + note: |- + Reaction index: Chemkin #2462; RMG #77414 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), CH2CHO(44); C[CH]CC[O](996), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 1.264 + - 0.736 + - -0.144 + - -0.011 + - - 5.511 + - 0.62 + - 0.04181 + - -0.01305 + - - 0.1497 + - 0.004177 + - 0.0277 + - 0.001868 + - - -0.09292 + - -0.06204 + - -0.004619 + - 0.00304 + - - -0.05154 + - -0.01108 + - -0.005465 + - 0.0001795 + - - -0.02418 + - 0.007706 + - 0.0002558 + - -0.0001804 + equation: C4H8O(1487) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2463; RMG #77424 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), CO(12); C4H8O(1487), C3H8(243); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.732 + - 0.6574 + - -0.1512 + - -0.01114 + - - 4.686 + - 0.6174 + - 0.02959 + - -0.01254 + - - 0.01568 + - 0.02307 + - 0.02673 + - 0.0002363 + - - -0.1156 + - -0.06139 + - -0.002613 + - 0.002883 + - - -0.053 + - -0.01544 + - -0.005327 + - 0.0004591 + - - -0.02272 + - 0.005812 + - -0.0002995 + - -0.0001029 + equation: C4H8O(1487) <=> CH2CHO(44) + C2H5(29) + note: |- + Reaction index: Chemkin #2464; RMG #77425 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), CH2CHO(44); C4H8O(1487), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -12.43 + - -0.8298 + - -0.1507 + - -0.01104 + - - 14.66 + - 0.6151 + - 0.03156 + - -0.01271 + - - 0.03631 + - 0.02154 + - 0.02731 + - 0.0005781 + - - -0.1183 + - -0.06011 + - -0.002617 + - 0.002956 + - - -0.05449 + - -0.01425 + - -0.005158 + - 0.000448 + - - -0.02264 + - 0.006316 + - -0.0001086 + - -9.467e-05 + equation: C2H4(22) + CH3CHO(39) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2465; RMG #77435 + PDep reaction: PDepNetwork #440 + Flux pairs: CH3CHO(39), C3H8(243); C2H4(22), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.078 + - -0.9124 + - -0.1577 + - -0.01114 + - - 4.108 + - 0.6039 + - 0.01972 + - -0.01155 + - - -0.1085 + - 0.03907 + - 0.02538 + - -0.0008513 + - - -0.1418 + - -0.05814 + - -0.0009641 + - 0.002679 + - - -0.05659 + - -0.01806 + - -0.004895 + - 0.0006723 + - - -0.02127 + - 0.004203 + - -0.0005932 + - -1.902e-05 + equation: CH2CHO(44) + C2H5(29) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #2466; RMG #77451 + PDep reaction: PDepNetwork #893 + Flux pairs: CH2CHO(44), CH3CHO(39); C2H5(29), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.76 + - 0.1276 + - -0.02724 + - 0.001698 + - - -0.4043 + - 0.2118 + - -0.04143 + - 0.001357 + - - -0.1605 + - 0.1209 + - -0.01683 + - -0.001435 + - - -0.06553 + - 0.04527 + - -0.0009349 + - -0.00174 + - - -0.02153 + - 0.009438 + - 0.002602 + - -0.0005542 + - - -0.006271 + - 0.000867 + - 0.0009921 + - 0.000183 + equation: CH2CHO(44) + C2H5(29) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2467; RMG #77445 + PDep reaction: PDepNetwork #893 + Flux pairs: CH2CHO(44), NC3H7CHO(408); C2H5(29), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.112 + - -1.044 + - -0.06666 + - 0.001524 + - - 2.939 + - 0.5886 + - -0.05063 + - -0.008026 + - - 0.0285 + - 0.1578 + - 0.01617 + - -0.005674 + - - -0.09941 + - -0.01265 + - 0.01354 + - 0.0009095 + - - -0.01202 + - -0.01764 + - 0.0002884 + - 0.001099 + - - 0.011 + - 0.0006806 + - -0.001553 + - -0.0002202 + equation: CH2CHO(44) + C2H5(29) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2468; RMG #77449 + PDep reaction: PDepNetwork #893 + Flux pairs: CH2CHO(44), C3H8(243); C2H5(29), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -7.305 + - 0.1854 + - -0.0358 + - 0.001917 + - - 13.7 + - 0.2949 + - -0.04947 + - 0.0003289 + - - -0.157 + - 0.1495 + - -0.01381 + - -0.00293 + - - -0.07184 + - 0.04447 + - 0.003404 + - -0.001947 + - - -0.02069 + - 0.004844 + - 0.003664 + - -3.556e-05 + - - -0.005803 + - -0.0001089 + - 0.0004207 + - 0.0004264 + equation: NC3H7CHO(408) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #2469; RMG #79188 + PDep reaction: PDepNetwork #1277 + Flux pairs: NC3H7CHO(408), CO(12); NC3H7CHO(408), C3H8(243); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + C7H15O(3066) <=> C7H15O3(5307) + note: |- + Reaction index: Chemkin #2470; RMG #74965 + Template reaction: R_Recombination + Flux pairs: C7H15O(3066), C7H15O3(5307); O2(2), C7H15O3(5307); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 121694800000000.0 + Ea: 0.0 + b: -0.429 +- equation: C7H15O3(5307) <=> C7H15O3(5516) + note: |- + Reaction index: Chemkin #2471; RMG #79332 + Template reaction: intra_H_migration + Flux pairs: C7H15O3(5307), C7H15O3(5516); + From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC + Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 67600000000.0 + Ea: 18.5 + b: 0.21 +- equation: HO2(9) + C5H11O2H-1(578) <=> H2O2(10) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2472; RMG #3473 + Library reaction: CurranPentane + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); HO2(9), H2O2(10); + rate-constant: + A: 2400000000000.0 + Ea: 10.0 + b: 0.0 +- equation: O2(2) + C5H11O2H-1(578) <=> HO2(9) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2473; RMG #3474 + Library reaction: CurranPentane + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); O2(2), HO2(9); + rate-constant: + A: 37460000000000.0 + Ea: 33.62 + b: -0.791 +- equation: HO2(9) + C5H11-1(562) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2474; RMG #4625 + Template reaction: R_Recombination + Flux pairs: C5H11-1(562), C5H11O2H-1(578); HO2(9), C5H11O2H-1(578); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R + rate-constant: + A: 308407000.0 + Ea: 0.0 + b: 0.967 +- equation: H(3) + C5H11O2-1(577) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2475; RMG #5269 + Template reaction: R_Recombination + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); H(3), C5H11O2H-1(578); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + rate-constant: + A: 5250690000.0 + Ea: 0.0 + b: 1.273 +- equation: H(3) + C5H11O2H-1(578) <=> H2(4) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2476; RMG #5270 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); H(3), H2(4); + Estimated using average of templates [O/H/NonDeO;H_rad] + [ROOH_pri;Y_rad] for rate rule [ROOH_pri;H_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 64.06374 + Ea: 10.182 + b: 2.8 +- equation: O(7) + C5H11O2H-1(578) <=> OH(6) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2477; RMG #5271 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); O(7), OH(6); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [ROOH_pri;O_atom_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + C5H11O2H-1(578) <=> H2O(8) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2478; RMG #5284 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); OH(6), H2O(8); + Estimated using template [O/H/NonDeO;O_pri_rad] for rate rule [ROOH_pri;O_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -1.8 to -1.8 kJ/mol. + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: C5H11O2H-1(578) + CC[CH]CCCC(871) <=> C5H11O2-1(577) + n-heptane(1) + note: |- + Reaction index: Chemkin #2479; RMG #5290 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + CCC[CH]CCC(872) <=> C5H11O2-1(577) + n-heptane(1) + note: |- + Reaction index: Chemkin #2480; RMG #5291 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C[CH]CCCCC(874) <=> C5H11O2-1(577) + n-heptane(1) + note: |- + Reaction index: Chemkin #2481; RMG #5292 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + [CH2]CCCCCC(875) <=> C5H11O2-1(577) + n-heptane(1) + note: |- + Reaction index: Chemkin #2482; RMG #5293 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C5H11O2-1(577) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2483; RMG #5299 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C5H11O2-1(577) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2484; RMG #5308 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H11-1(562) + C5H11O2-1(577) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2485; RMG #5317 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C5H11O2-1(577) <=> C2H4(22) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2486; RMG #5327 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: C5H11O2-1(577) + [CH2]CCCCC(873) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2487; RMG #5335 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + C5H11O2H-1(578) <=> CH3(17) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2488; RMG #5346 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); CH2(19), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [ROOH_pri;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: C5H11O2-1(577) + C[CH]CCCC(904) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2489; RMG #5354 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: C5H11-2(563) + C5H11O2-1(577) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2490; RMG #5633 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.887 + b: 0.0 +- equation: C3H5-A(246) + C5H11O2H-1(578) <=> C3H6(247) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2491; RMG #6201 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C3H5-A(246), C3H6(247); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01755 + Ea: 9.86 + b: 4.22 +- equation: H(3) + C5H10OOH1-3(584) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2492; RMG #6301 + Template reaction: R_Recombination + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); H(3), C5H11O2H-1(578); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C5H11O2H-1(578) <=> H2(4) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2493; RMG #6302 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); H(3), H2(4); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\Cs|O;Y_rad] for rate rule [C/H2/Cs/Cs\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 40.73635 + Ea: 1.129 + b: 3.56 +- equation: O(7) + C5H11O2H-1(578) <=> OH(6) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2494; RMG #6305 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); O(7), OH(6); + From training reaction 784 used for C/H2/Cs/Cs\Cs|O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 169.0 + Ea: 13.72 + b: 3.43 +- equation: OH(6) + C5H11O2H-1(578) <=> H2O(8) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2495; RMG #6318 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); OH(6), H2O(8); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C5H10OOH1-3(584) <=> O2(2) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2496; RMG #6321 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C5H10OOH1-3(584) <=> HO2(9) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2497; RMG #6326 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C5H10OOH1-3(584) + n-heptane(1) <=> C5H11O2H-1(578) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #2498; RMG #6327 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + CCC[CH]CCC(872) <=> C5H10OOH1-3(584) + n-heptane(1) + note: |- + Reaction index: Chemkin #2499; RMG #6328 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); CCC[CH]CCC(872), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H10OOH1-3(584) + n-heptane(1) <=> C5H11O2H-1(578) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #2500; RMG #6329 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + [CH2]CCCCCC(875) <=> C5H10OOH1-3(584) + n-heptane(1) + note: |- + Reaction index: Chemkin #2501; RMG #6330 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C5H10OOH1-3(584) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2502; RMG #6339 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C5H10OOH1-3(584) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2503; RMG #6349 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C5H10OOH1-3(584) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2504; RMG #6359 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C5H10OOH1-3(584) <=> C2H4(22) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2505; RMG #6370 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: C5H10OOH1-3(584) + [CH2]CCCCC(873) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2506; RMG #6379 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C5H11O2H-1(578) <=> CH3(17) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2507; RMG #6391 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); CH2(19), CH3(17); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\Cs|O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\Cs|O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 15.97467 + Ea: 10.595 + b: 3.445 +- equation: C5H10OOH1-3(584) + C[CH]CCCC(904) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2508; RMG #6400 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C5H10OOH1-3(584) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2509; RMG #6458 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C5H10OOH1-3(584) <=> C3H5-A(246) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2510; RMG #6501 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C5H11O2-1(577) <=> C4H8-2(335) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2511; RMG #6873 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: SC4H9(329) + C5H11O2-1(577) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2512; RMG #6874 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.918 + b: 0.0 +- equation: SC4H9(329) + C5H10OOH1-3(584) <=> C4H8-2(335) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2513; RMG #6930 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C5H10OOH1-3(584) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2514; RMG #6931 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C5H11O2-1(577) <=> C4H71-3(336) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2515; RMG #7127 + Template reaction: H_Abstraction + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); C4H8-1(334), C4H71-3(336); + From training reaction 38 used for C/H2/Cd\H_Cd\H2/Cs\H3;OOC + Exact match found for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01482 + Ea: 8.016 + b: 4.313 +- equation: C4H71-4(337) + C5H11O2H-1(578) <=> C4H8-1(334) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2516; RMG #7128 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8-1(334) + C5H10OOH1-3(584) <=> C4H71-3(336) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2517; RMG #7220 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + C5H11O2H-1(578) <=> C4H8-1(334) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2518; RMG #7221 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C4H71-4(337), C4H8-1(334); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C3H6OOH1-3(260) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2519; RMG #7351 + Template reaction: R_Recombination + Flux pairs: C3H6OOH1-3(260), C5H11O2H-1(578); C2H5(29), C5H11O2H-1(578); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: IC3H7(245) + C5H11O2-1(577) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2520; RMG #7589 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.719 + b: 0.0 +- equation: IC3H7(245) + C5H10OOH1-3(584) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2521; RMG #7634 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C5H11O2H-1(578) <=> C4H8-2(335) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2522; RMG #8510 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C4H71-3(336), C4H8-2(335); + Estimated using template [O/H/NonDeO;C_rad/H2/Cd\H_Cd\H2] for rate rule [ROOH_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.008775 + Ea: 9.86 + b: 4.22 +- equation: C4H8-2(335) + C5H10OOH1-3(584) <=> C4H71-3(336) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2523; RMG #8557 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C5H11O2-1(577) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2524; RMG #9636 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2-1(577) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2525; RMG #9637 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.844 + b: 0.0 +- equation: C5H10OOH1-3(584) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2526; RMG #9710 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-3(584) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2527; RMG #9711 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2-1(577) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2528; RMG #10028 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2-1(577) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2529; RMG #10029 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: C5H10OOH1-3(584) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2530; RMG #10102 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-3(584) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2531; RMG #10103 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: H(3) + C5H10OOH1-4(585) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2532; RMG #10291 + Template reaction: R_Recombination + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); H(3), C5H11O2H-1(578); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C5H11O2H-1(578) <=> H2(4) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2533; RMG #10292 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); H(3), H2(4); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: O(7) + C5H11O2H-1(578) <=> OH(6) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2534; RMG #10295 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); O(7), OH(6); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: OH(6) + C5H11O2H-1(578) <=> H2O(8) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2535; RMG #10308 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); OH(6), H2O(8); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: HO2(9) + C5H10OOH1-4(585) <=> O2(2) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2536; RMG #10311 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); HO2(9), O2(2); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: H2O2(10) + C5H10OOH1-4(585) <=> HO2(9) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2537; RMG #10316 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); H2O2(10), HO2(9); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: C5H10OOH1-4(585) + n-heptane(1) <=> C5H11O2H-1(578) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #2538; RMG #10317 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + CCC[CH]CCC(872) <=> C5H10OOH1-4(585) + n-heptane(1) + note: |- + Reaction index: Chemkin #2539; RMG #10318 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H10OOH1-4(585) + n-heptane(1) <=> C5H11O2H-1(578) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #2540; RMG #10319 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + [CH2]CCCCCC(875) <=> C5H10OOH1-4(585) + n-heptane(1) + note: |- + Reaction index: Chemkin #2541; RMG #10320 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9(328) + C5H10OOH1-4(585) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2542; RMG #10329 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7(244) + C5H10OOH1-4(585) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2543; RMG #10339 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-1(562) + C5H10OOH1-4(585) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2544; RMG #10349 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C2H5(29) + C5H10OOH1-4(585) <=> C2H4(22) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2545; RMG #10360 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: C5H10OOH1-4(585) + [CH2]CCCCC(873) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2546; RMG #10369 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C5H11O2H-1(578) <=> CH3(17) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2547; RMG #10381 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); CH2(19), CH3(17); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C5H10OOH1-4(585) + C[CH]CCCC(904) <=> C5H11O2H-1(578) + C6H12(898) + note: |- + Reaction index: Chemkin #2548; RMG #10390 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11-2(563) + C5H10OOH1-4(585) <=> C5H10-1(565) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2549; RMG #10448 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6(247) + C5H10OOH1-4(585) <=> C3H5-A(246) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2550; RMG #10491 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C3H6(247), C3H5-A(246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: SC4H9(329) + C5H10OOH1-4(585) <=> C4H8-2(335) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2551; RMG #10521 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C5H10OOH1-4(585) <=> C4H8-1(334) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2552; RMG #10522 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-1(334) + C5H10OOH1-4(585) <=> C4H71-3(336) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2553; RMG #10541 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C4H8-1(334), C4H71-3(336); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H71-4(337) + C5H11O2H-1(578) <=> C4H8-1(334) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2554; RMG #10542 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C4H71-4(337), C4H8-1(334); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C5H10OOH1-4(585) <=> C3H6(247) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2555; RMG #10557 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8-2(335) + C5H10OOH1-4(585) <=> C4H71-3(336) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2556; RMG #10599 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C5H10OOH1-4(585) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2557; RMG #10632 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + C[CH]CCCCC(874) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2558; RMG #10633 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H10OOH1-4(585) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2559; RMG #10645 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + CC[CH]CCCC(871) <=> C5H11O2H-1(578) + C7H14(1101) + note: |- + Reaction index: Chemkin #2560; RMG #10646 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11O2-1(577) + CCC[CH]CCC(872) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2561; RMG #11369 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H10OOH1-3(584) + CCC[CH]CCC(872) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2562; RMG #11422 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + CCC[CH]CCC(872) <=> C5H11O2H-1(578) + C7H14(1160) + note: |- + Reaction index: Chemkin #2563; RMG #11544 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11O2-1(577) + [CH2]CCCCCC(875) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2564; RMG #11726 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H10OOH1-3(584) + [CH2]CCCCCC(875) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2565; RMG #11800 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + [CH2]CCCCCC(875) <=> C5H11O2H-1(578) + C7H14(1099) + note: |- + Reaction index: Chemkin #2566; RMG #11972 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH3(17) + C4H8OOH1-4(364) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2567; RMG #12843 + Template reaction: R_Recombination + Flux pairs: C4H8OOH1-4(364), C5H11O2H-1(578); CH3(17), C5H11O2H-1(578); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: C5H11O2-1(577) + C7H15O2(1558) <=> C5H11O2H-1(578) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2568; RMG #17163 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H10OOH1-3(584) + C7H15O2(1558) <=> C5H11O2H-1(578) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2569; RMG #17245 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + C7H15O2(1558) <=> C5H11O2H-1(578) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2570; RMG #17437 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11O2H-1(578) + C7H15O2(1247) <=> C5H11O2-1(577) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2571; RMG #18885 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1247), C7H16O2(1246); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C5H11O2H-1(578) + C7H15O2(1445) <=> C5H11O2-1(577) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2572; RMG #18888 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-3(584) + C7H16O2(1246) <=> C5H11O2H-1(578) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2573; RMG #18939 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1445) <=> C5H10OOH1-3(584) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2574; RMG #18942 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1445), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H10OOH1-4(585) + C7H16O2(1246) <=> C5H11O2H-1(578) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2575; RMG #19058 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C7H16O2(1246), C7H15O2(1247); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1445) <=> C5H10OOH1-4(585) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2576; RMG #19061 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7O2H(249) + C5H11O2-1(577) <=> NC3H7O2(248) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2577; RMG #23076 + Template reaction: H_Abstraction + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C3H6OOH1-2(259) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2578; RMG #23077 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-3(260) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2579; RMG #23079 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7O2H(249) + C5H10OOH1-3(584) <=> NC3H7O2(248) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2580; RMG #23098 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2581; RMG #23099 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2582; RMG #23101 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O2H(249) + C5H10OOH1-4(585) <=> NC3H7O2(248) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2583; RMG #23131 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); NC3H7O2H(249), NC3H7O2(248); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C3H6OOH1-2(259) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2584; RMG #23132 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C3H6OOH1-3(260) + C5H11O2H-1(578) <=> NC3H7O2H(249) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2585; RMG #23134 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: NC3H7O(325) + C5H11O2-1(577) <=> C2H5CHO(228) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2586; RMG #23378 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: NC3H7O(325) + C5H10OOH1-3(584) <=> C2H5CHO(228) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2587; RMG #23430 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O(325) + C5H10OOH1-4(585) <=> C2H5CHO(228) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2588; RMG #23550 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH4(18) + C5H11O2-1(577) <=> CH3(17) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2589; RMG #23807 + Template reaction: H_Abstraction + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); CH4(18), CH3(17); + From training reaction 209 used for C_methane;OOC + Exact match found for rate rule [C_methane;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.00445 + Ea: 19.868 + b: 4.691 +- equation: CH3(17) + C5H11O2H-1(578) <=> CH4(18) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2590; RMG #23810 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); CH3(17), CH4(18); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: CH3(17) + C5H11O2H-1(578) <=> CH4(18) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2591; RMG #23814 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); CH3(17), CH4(18); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: IC3H7(245) + C5H11O2H-1(578) <=> C3H8(243) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2592; RMG #27897 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); IC3H7(245), C3H8(243); + From training reaction 450 used for ROOH_pri;C_rad/H/Cs\H3/Cs\H3 + Exact match found for rate rule [ROOH_pri;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: NC3H7(244) + C5H11O2H-1(578) <=> C3H8(243) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2593; RMG #27898 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: IC3H7(245) + C5H11O2H-1(578) <=> C3H8(243) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2594; RMG #27907 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); IC3H7(245), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C5H11O2H-1(578) <=> C3H8(243) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2595; RMG #27908 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); NC3H7(244), C3H8(243); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C5H11O2H-1(578) <=> C3H8(243) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2596; RMG #27917 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); IC3H7(245), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C5H11O2H-1(578) <=> C3H8(243) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2597; RMG #27918 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); NC3H7(244), C3H8(243); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H71-3(336) + C5H11O2-1(577) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2598; RMG #28381 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 8.594 + b: 0.0 +- equation: C4H71-3(336) + C5H10OOH1-3(584) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2599; RMG #28555 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-3(336) + C5H10OOH1-4(585) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2600; RMG #28956 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H15O2(1256) <=> C5H11O2-1(577) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2601; RMG #30314 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1256), C7H16O2(1255); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C5H11O2H-1(578) + C7H15O2(1465) <=> C5H11O2-1(577) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2602; RMG #30319 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1464) <=> C5H11O2-1(577) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2603; RMG #30321 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1464), C7H16O2(1255); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 1.201353e-05 + Ea: -4.07 + b: 4.855 +- equation: C5H10OOH1-3(584) + C7H16O2(1255) <=> C5H11O2H-1(578) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2604; RMG #30368 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1465) <=> C5H10OOH1-3(584) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2605; RMG #30373 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1465), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H15O2(1464) <=> C5H10OOH1-3(584) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2606; RMG #30375 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C5H10OOH1-4(585) + C7H16O2(1255) <=> C5H11O2H-1(578) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2607; RMG #30485 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C7H16O2(1255), C7H15O2(1256); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1465) <=> C5H10OOH1-4(585) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2608; RMG #30490 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H15O2(1464) <=> C5H10OOH1-4(585) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2609; RMG #30492 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2OOH(63) + C5H11O2-1(577) <=> CH3CH2OO(41) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2610; RMG #31787 + Template reaction: H_Abstraction + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3CH2OOH(63) + C5H10OOH1-3(584) <=> CH3CH2OO(41) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2611; RMG #31805 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C5H10OOH1-4(585) <=> CH3CH2OO(41) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2612; RMG #31841 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1294) <=> C5H11O2-1(577) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2613; RMG #32450 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1294), C7H16O2(1293); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C5H11O2H-1(578) + C7H15O2(1558) <=> C5H11O2-1(577) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2614; RMG #32453 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-3(584) + C7H16O2(1293) <=> C5H11O2H-1(578) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2615; RMG #32479 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-3(584) + C7H16O2(1293) <=> C5H11O2H-1(578) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2616; RMG #32482 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H10OOH1-4(585) + C7H16O2(1293) <=> C5H11O2H-1(578) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2617; RMG #32537 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C7H16O2(1293), C7H15O2(1294); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-4(585) + C7H16O2(1293) <=> C5H11O2H-1(578) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2618; RMG #32540 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C4H71-4(337) + C5H11O2-1(577) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2619; RMG #32954 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C5H10OOH1-3(584) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2620; RMG #33070 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-4(337) + C5H10OOH1-4(585) <=> BD(149) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2621; RMG #33335 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH3CH2O(40) + C5H11O2-1(577) <=> CH3CHO(39) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2622; RMG #34841 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2O(40) + C5H10OOH1-3(584) <=> CH3CHO(39) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2623; RMG #34887 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3CH2O(40) + C5H10OOH1-4(585) <=> CH3CHO(39) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2624; RMG #34996 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2OOH(35) + PC4H9(328) <=> C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2625; RMG #37176 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), C5H11O2H-1(578); PC4H9(328), C5H11O2H-1(578); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R + rate-constant: + A: 3.18795e+16 + Ea: 0.0 + b: -1.177 +- equation: C5H11O2H-1(578) + C7H14O(2126) <=> C5H11O2-1(577) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2626; RMG #41389 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2586) <=> C5H11O2-1(577) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2627; RMG #41390 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2126) <=> C5H10OOH1-3(584) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2628; RMG #41462 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2126), C7H15O(1245); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2586) <=> C5H10OOH1-3(584) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2629; RMG #41463 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2586), C7H15O(1245); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2126) <=> C5H10OOH1-4(585) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2630; RMG #41627 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2586) <=> C5H10OOH1-4(585) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2631; RMG #41628 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2CHO(44) + C5H11O2H-1(578) <=> CH3CHO(39) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2632; RMG #42348 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); CH2CHO(44), CH3CHO(39); + From training reaction 460 used for ROOH_pri;C_rad/H2/CO + Exact match found for rate rule [ROOH_pri;C_rad/H2/CO] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 1.73e-10 + Ea: -2.14 + b: 6.3 +- equation: CH3CHO(39) + C5H10OOH1-3(584) <=> CH2CHO(44) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2633; RMG #42431 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: CH3CHO(39) + C5H10OOH1-4(585) <=> CH2CHO(44) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2634; RMG #42635 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: PC4H9O2H(331) + C5H11O2-1(577) <=> PC4H9O2(330) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2635; RMG #46093 + Template reaction: H_Abstraction + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C4H8OOH1-3(363) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2636; RMG #46095 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-4(364) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2637; RMG #46097 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using average of templates [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + [ROOH_pri;C_rad/H2/Cs] for rate rule [ROOH_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.502235e-06 + Ea: -3.925 + b: 4.965 +- equation: PC4H9O2H(331) + C5H10OOH1-3(584) <=> PC4H9O2(330) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2638; RMG #46117 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2639; RMG #46119 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2640; RMG #46121 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9O2H(331) + C5H10OOH1-4(585) <=> PC4H9O2(330) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2641; RMG #46163 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); PC4H9O2H(331), PC4H9O2(330); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2642; RMG #46165 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8OOH1-4(364) + C5H11O2H-1(578) <=> PC4H9O2H(331) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2643; RMG #46167 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: PC4H9O(360) + C5H11O2-1(577) <=> NC3H7CHO(408) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2644; RMG #46549 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C[CH]CC[O](996) + C5H11O2H-1(578) <=> PC4H9O(360) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2645; RMG #46555 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O(360) + C5H10OOH1-3(584) <=> NC3H7CHO(408) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2646; RMG #46602 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C[CH]CC[O](996) + C5H11O2H-1(578) <=> PC4H9O(360) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2647; RMG #46609 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C[CH]CC[O](996), PC4H9O(360); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: PC4H9O(360) + C5H10OOH1-4(585) <=> NC3H7CHO(408) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2648; RMG #46725 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C[CH]CC[O](996) + C5H11O2H-1(578) <=> PC4H9O(360) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2649; RMG #46732 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2330) <=> C5H11O2-1(577) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2650; RMG #48184 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2330) <=> C5H10OOH1-3(584) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2651; RMG #48256 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2330), C7H15O(1254); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2330) <=> C5H10OOH1-4(585) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2652; RMG #48421 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[O]C[O](1343) + C5H11O2-1(577) <=> OCHO(66) + C5H11O2H-1(578)' + note: |- + Reaction index: Chemkin #2653; RMG #52897 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + C5H10OOH1-3(584) <=> OCHO(66) + C5H11O2H-1(578)' + note: |- + Reaction index: Chemkin #2654; RMG #52931 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: '[O]C[O](1343) + C5H10OOH1-4(585) <=> OCHO(66) + C5H11O2H-1(578)' + note: |- + Reaction index: Chemkin #2655; RMG #53016 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C5H11O2-1(577) <=> CO2(13) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2656; RMG #54945 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + C5H10OOH1-3(584) <=> CO2(13) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2657; RMG #55038 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C5H10OOH1-4(585) <=> CO2(13) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2658; RMG #55280 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C5H11O2H-1(578) + C7H15O2(1283) <=> C5H11O2-1(577) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2659; RMG #65301 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1283), CCCCCCCOO(1115); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C5H11O2H-1(578) + C7H15O2(1633) <=> C5H11O2-1(577) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2660; RMG #65304 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-3(584) + CCCCCCCOO(1115) <=> C5H11O2H-1(578) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2661; RMG #65349 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1633) <=> C5H10OOH1-3(584) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2662; RMG #65352 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H10OOH1-4(585) + CCCCCCCOO(1115) <=> C5H11O2H-1(578) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2663; RMG #65455 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1633) <=> C5H10OOH1-4(585) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2664; RMG #65458 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H11O2-1(577) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2665; RMG #72782 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2673), CCCCCCC[O](1296); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H10OOH1-3(584) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2666; RMG #72854 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2673), CCCCCCC[O](1296); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H10OOH1-4(585) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2667; RMG #73019 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2673), CCCCCCC[O](1296); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + CCCCCCO[O](909) <=> C5H11O2-1(577) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2668; RMG #74099 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); CCCCCCO[O](909), CCCCCCOO(908); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: C5H10OOH1-3(584) + CCCCCCOO(908) <=> C5H11O2H-1(578) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2669; RMG #74144 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-4(585) + CCCCCCOO(908) <=> C5H11O2H-1(578) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2670; RMG #74244 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H11O2-1(577) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2671; RMG #75085 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2673), C7H15O(3066); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [ROOH_pri;O_rad/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H10OOH1-3(584) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2672; RMG #75164 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2673), C7H15O(3066); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H14O(2673) <=> C5H10OOH1-4(585) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2673; RMG #75344 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2673), C7H15O(3066); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H14O(1601) <=> C5H11O2-1(577) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2674; RMG #76542 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(1601), C7H15O(1292); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2885) <=> C5H11O2-1(577) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2675; RMG #76543 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2885), C7H15O(1292); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-3(584) + C7H15O(1292) <=> C5H11O2H-1(578) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2676; RMG #76589 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C7H15O(1292), C7H14O(1601); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2885) <=> C5H10OOH1-3(584) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2677; RMG #76590 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2885), C7H15O(1292); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C5H10OOH1-4(585) + C7H15O(1292) <=> C5H11O2H-1(578) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2678; RMG #76693 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C7H15O(1292), C7H14O(1601); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2885) <=> C5H10OOH1-4(585) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2679; RMG #76694 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2885), C7H15O(1292); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C5H10OOH1-3(584) + C5H11O2H-1(578) <=> C5H11O2-1(577) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2680; RMG #82815 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-4(585) + C5H11O2H-1(578) <=> C5H11O2-1(577) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2681; RMG #82817 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H10OOH1-4(585) + C5H11O2H-1(578) <=> C5H10OOH1-3(584) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2682; RMG #82844 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: H(3) + CH3OOH(34) <=> H2(4) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2683; RMG #191 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH2OOH(35); H(3), H2(4); + rate-constant: + A: 54000000000.0 + Ea: 1.86 + b: 0.0 +- equation: H(3) + CH3OOH(34) <=> H2(4) + CH3OO(27) + note: |- + Reaction index: Chemkin #2684; RMG #192 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3OO(27); H(3), H2(4); + rate-constant: + A: 54000000000.0 + Ea: 1.86 + b: 0.0 +- equation: O(7) + CH3OOH(34) <=> OH(6) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2685; RMG #194 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH2OOH(35); O(7), OH(6); + rate-constant: + A: 16000000000000.0 + Ea: 4.75 + b: 0.0 +- equation: O(7) + CH3OOH(34) <=> OH(6) + CH3OO(27) + note: |- + Reaction index: Chemkin #2686; RMG #195 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3OO(27); O(7), OH(6); + rate-constant: + A: 8700000000000.0 + Ea: 4.75 + b: 0.0 +- equation: OH(6) + CH3OOH(34) <=> H2O(8) + CH3OO(27) + note: |- + Reaction index: Chemkin #2687; RMG #196 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3OO(27); OH(6), H2O(8); + rate-constant: + A: 1100000000000.0 + Ea: -0.437 + b: 0.0 +- equation: OH(6) + CH3OOH(34) <=> H2O(8) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2688; RMG #197 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH2OOH(35); OH(6), H2O(8); + rate-constant: + A: 720000000000.0 + Ea: -0.258 + b: 0.0 +- equation: HO2(9) + CH3OOH(34) <=> H2O2(10) + CH3OO(27) + note: |- + Reaction index: Chemkin #2689; RMG #198 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3OO(27); HO2(9), H2O2(10); + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: HO2(9) + CH3OO(27) <=> O2(2) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2690; RMG #202 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3OOH(34); HO2(9), O2(2); + rate-constant: + A: 250000000000.0 + Ea: -1.49 + b: 0.0 +- equation: CH3(17) + CH3OOH(34) <=> CH3OO(27) + CH4(18) + note: |- + Reaction index: Chemkin #2691; RMG #204 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3OO(27); CH3(17), CH4(18); + rate-constant: + A: 0.0016 + Ea: -0.235 + b: 4.322 +- equation: CH2O(15) + CH3OO(27) <=> H(3) + CO(12) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2692; RMG #209 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3OOH(34); CH2O(15), H(3); CH2O(15), CO(12); + rate-constant: + A: 250000000000000.0 + Ea: 30.133 + b: 0.027 +- equation: CH3OO(27) + CH3CHO(39) <=> CH3OOH(34) + CH2CHO(44) + note: |- + Reaction index: Chemkin #2693; RMG #399 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), CH2CHO(44); CH3OO(27), CH3OOH(34); + rate-constant: + A: 11000000000000.0 + Ea: 23.248 + b: 0.0 +- equation: CH3OO(27) + C3H8(243) <=> CH3OOH(34) + NC3H7(244) + note: |- + Reaction index: Chemkin #2694; RMG #1668 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); CH3OO(27), CH3OOH(34); + rate-constant: + A: 1.386 + Ea: 18.28 + b: 3.97 +- equation: CH3OO(27) + C3H8(243) <=> CH3OOH(34) + IC3H7(245) + note: |- + Reaction index: Chemkin #2695; RMG #1669 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); CH3OO(27), CH3OOH(34); + rate-constant: + A: 10.19 + Ea: 14.81 + b: 3.58 +- equation: CH3OO(27) + C3H6(247) <=> CH3OOH(34) + C3H5-A(246) + note: |- + Reaction index: Chemkin #2696; RMG #1814 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); CH3OO(27), CH3OOH(34); + rate-constant: + A: 0.0768 + Ea: 13.547 + b: 4.403 +- equation: CH3OO(27) + C4H8-1(334) <=> CH3OOH(34) + C4H71-3(336) + note: |- + Reaction index: Chemkin #2697; RMG #2156 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-3(336); CH3OO(27), CH3OOH(34); + rate-constant: + A: 27000.0 + Ea: 5.884 + b: 0.7 +- equation: CH3OO(27) + C4H8-1(334) <=> CH3OOH(34) + C4H71-4(337) + note: |- + Reaction index: Chemkin #2698; RMG #2157 + Library reaction: CurranPentane + Flux pairs: C4H8-1(334), C4H71-4(337); CH3OO(27), CH3OOH(34); + rate-constant: + A: 2380.0 + Ea: 16.49 + b: 2.55 +- equation: CH3OO(27) + C4H8-2(335) <=> CH3OOH(34) + C4H71-3(336) + note: |- + Reaction index: Chemkin #2699; RMG #2175 + Library reaction: CurranPentane + Flux pairs: C4H8-2(335), C4H71-3(336); CH3OO(27), CH3OOH(34); + rate-constant: + A: 59400.0 + Ea: 16.14 + b: 2.57 +- equation: CH3OO(27) + C4H8O1-3(358) => CH2O(15) + CH3OOH(34) + C3H5-A(246) + note: |- + Reaction index: Chemkin #2700; RMG #2348 + Library reaction: CurranPentane + Flux pairs: C4H8O1-3(358), C3H5-A(246); CH3OO(27), CH2O(15); CH3OO(27), CH3OOH(34); + rate-constant: + A: 10000000000000.0 + Ea: 19.0 + b: 0.0 +- equation: CH3OO(27) + C4H8O1-4(359) => CH2O(15) + CH3OOH(34) + C3H5-A(246) + note: |- + Reaction index: Chemkin #2701; RMG #2354 + Library reaction: CurranPentane + Flux pairs: C4H8O1-4(359), C3H5-A(246); CH3OO(27), CH2O(15); CH3OO(27), CH3OOH(34); + rate-constant: + A: 10000000000000.0 + Ea: 19.0 + b: 0.0 +- equation: CH3OOH(34) + CC[CH]CCCC(871) <=> CH3OO(27) + n-heptane(1) + note: |- + Reaction index: Chemkin #2702; RMG #15614 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); CC[CH]CCCC(871), n-heptane(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + CCC[CH]CCC(872) <=> CH3OO(27) + n-heptane(1) + note: |- + Reaction index: Chemkin #2703; RMG #15615 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); CCC[CH]CCC(872), n-heptane(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C[CH]CCCCC(874) <=> CH3OO(27) + n-heptane(1) + note: |- + Reaction index: Chemkin #2704; RMG #15616 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C[CH]CCCCC(874), n-heptane(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + [CH2]CCCCCC(875) <=> CH3OO(27) + n-heptane(1) + note: |- + Reaction index: Chemkin #2705; RMG #15617 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); [CH2]CCCCCC(875), n-heptane(1); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. + rate-constant: + A: 0.0006391396 + Ea: -1.737 + b: 4.352 +- equation: CH3OO(27) + PC4H9(328) <=> CH3OOH(34) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2706; RMG #15619 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + NC3H7(244) <=> CH3OOH(34) + C3H6(247) + note: |- + Reaction index: Chemkin #2707; RMG #15625 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3OO(27) + C5H11-1(562) <=> CH3OOH(34) + C5H10-1(565) + note: |- + Reaction index: Chemkin #2708; RMG #15630 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + C2H5(29) <=> CH3OOH(34) + C2H4(22) + note: |- + Reaction index: Chemkin #2709; RMG #15637 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); CH3OO(27), CH3OOH(34); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3OO(27) + [CH2]CCCCC(873) <=> CH3OOH(34) + C6H12(898) + note: |- + Reaction index: Chemkin #2710; RMG #15641 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CH3OOH(34) <=> CH3(17) + CH3OO(27) + note: |- + Reaction index: Chemkin #2711; RMG #15649 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); CH2(19), CH3(17); + Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 11192850.0 + Ea: 5.845 + b: 1.55 +- equation: CH3OO(27) + C[CH]CCCC(904) <=> CH3OOH(34) + C6H12(898) + note: |- + Reaction index: Chemkin #2712; RMG #15653 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.758 + b: 0.0 +- equation: CH3OO(27) + C5H11-2(563) <=> CH3OOH(34) + C5H10-1(565) + note: |- + Reaction index: Chemkin #2713; RMG #15681 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.8 + b: 0.0 +- equation: CH3OO(27) + SC4H9(329) <=> CH3OOH(34) + C4H8-2(335) + note: |- + Reaction index: Chemkin #2714; RMG #15720 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3OO(27) + SC4H9(329) <=> CH3OOH(34) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2715; RMG #15721 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.831 + b: 0.0 +- equation: CH3OO(27) + IC3H7(245) <=> CH3OOH(34) + C3H6(247) + note: |- + Reaction index: Chemkin #2716; RMG #15737 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 43380000000000.0 + Ea: 5.634 + b: 0.0 +- equation: CH3OO(27) + C[CH]CCCCC(874) <=> CH3OOH(34) + C7H14(1101) + note: |- + Reaction index: Chemkin #2717; RMG #15774 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + C[CH]CCCCC(874) <=> CH3OOH(34) + C7H14(1099) + note: |- + Reaction index: Chemkin #2718; RMG #15775 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 5.758 + b: 0.0 +- equation: CH3OO(27) + CC[CH]CCCC(871) <=> CH3OOH(34) + C7H14(1160) + note: |- + Reaction index: Chemkin #2719; RMG #15783 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + CC[CH]CCCC(871) <=> CH3OOH(34) + C7H14(1101) + note: |- + Reaction index: Chemkin #2720; RMG #15784 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 205952000000000.0 + Ea: 0.0 + b: -1.084 +- equation: CH3OO(27) + CCC[CH]CCC(872) <=> CH3OOH(34) + C7H14(1160) + note: |- + Reaction index: Chemkin #2721; RMG #15810 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + [CH2]CCCCCC(875) <=> CH3OOH(34) + C7H14(1099) + note: |- + Reaction index: Chemkin #2722; RMG #15816 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + C7H15O2(1558) <=> CH3OOH(34) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2723; RMG #17598 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OOH(34) + C7H15O2(1247) <=> CH3OO(27) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2724; RMG #19149 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1247), C7H16O2(1246); + Estimated using an average for rate rule [O/H/NonDeO;OOC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C7H15O2(1445) <=> CH3OO(27) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2725; RMG #19152 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1445), C7H16O2(1246); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OO(27) + NC3H7O2H(249) <=> CH3OOH(34) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #2726; RMG #23164 + Template reaction: H_Abstraction + Flux pairs: CH3OO(27), CH3OOH(34); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C3H6OOH1-2(259) <=> CH3OO(27) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2727; RMG #23165 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C3H6OOH1-3(260) <=> CH3OO(27) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2728; RMG #23167 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. + rate-constant: + A: 0.0006391396 + Ea: -1.737 + b: 4.352 +- equation: CH3OO(27) + NC3H7O(325) <=> CH3OOH(34) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2729; RMG #23658 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3OO(27) + C4H71-3(336) <=> CH3OOH(34) + BD(149) + note: |- + Reaction index: Chemkin #2730; RMG #29340 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 21690000000000.0 + Ea: 8.484 + b: 0.0 +- equation: CH3OOH(34) + C7H15O2(1256) <=> CH3OO(27) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2731; RMG #30575 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1256), C7H16O2(1255); + Estimated using an average for rate rule [O/H/NonDeO;OOC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C7H15O2(1465) <=> CH3OO(27) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2732; RMG #30580 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1465), C7H16O2(1255); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C7H15O2(1464) <=> CH3OO(27) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2733; RMG #30582 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1464), C7H16O2(1255); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 5.75 + Ea: 0.46 + b: 2.94 +- equation: CH3OO(27) + CH3CH2OOH(63) <=> CH3OOH(34) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #2734; RMG #31871 + Template reaction: H_Abstraction + Flux pairs: CH3OO(27), CH3OOH(34); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C7H15O2(1294) <=> CH3OO(27) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2735; RMG #32585 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1294), C7H16O2(1293); + Estimated using an average for rate rule [O/H/NonDeO;OOC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C7H15O2(1558) <=> CH3OO(27) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2736; RMG #32588 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1558), C7H16O2(1293); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OO(27) + C4H71-4(337) <=> CH3OOH(34) + BD(149) + note: |- + Reaction index: Chemkin #2737; RMG #33585 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + CH3CH2O(40) <=> CH3OOH(34) + CH3CHO(39) + note: |- + Reaction index: Chemkin #2738; RMG #35094 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: H(3) + CH2OOH(35) <=> CH3OOH(34) + note: |- + Reaction index: Chemkin #2739; RMG #37153 + Template reaction: R_Recombination + Flux pairs: CH2OOH(35), CH3OOH(34); H(3), CH3OOH(34); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O + rate-constant: + A: 7882130000000.0 + Ea: 0.0 + b: 0.315 +- equation: O2(2) + CH3OOH(34) <=> HO2(9) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2740; RMG #37160 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); O2(2), HO2(9); + From training reaction 199 used for C/H3/O;O2b + Exact match found for rate rule [C/H3/O;O2b] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 360000.0 + Ea: 49.297 + b: 2.27 +- equation: HO2(9) + CH3OOH(34) <=> H2O2(10) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2741; RMG #37163 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); HO2(9), H2O2(10); + From training reaction 197 used for C/H3/O;O_rad/NonDeO + Exact match found for rate rule [C/H3/O;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.00035 + Ea: 10.767 + b: 4.85 +- equation: CH2OOH(35) + n-heptane(1) <=> CH3OOH(34) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #2742; RMG #37164 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 120.8 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + n-heptane(1) <=> CH3OOH(34) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #2743; RMG #37165 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + n-heptane(1) <=> CH3OOH(34) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #2744; RMG #37166 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 120.8 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + [CH2]CCCCCC(875) <=> CH2OOH(35) + n-heptane(1) + note: |- + Reaction index: Chemkin #2745; RMG #37167 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); [CH2]CCCCCC(875), n-heptane(1); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH2OOH(35) + PC4H9(328) <=> CH3OOH(34) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2746; RMG #37170 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + NC3H7(244) <=> CH3OOH(34) + C3H6(247) + note: |- + Reaction index: Chemkin #2747; RMG #37177 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C5H11-1(562) <=> CH3OOH(34) + C5H10-1(565) + note: |- + Reaction index: Chemkin #2748; RMG #37183 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C2H5(29) <=> CH3OOH(34) + C2H4(22) + note: |- + Reaction index: Chemkin #2749; RMG #37191 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); CH2OOH(35), CH3OOH(34); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 8670000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + [CH2]CCCCC(873) <=> CH3OOH(34) + C6H12(898) + note: |- + Reaction index: Chemkin #2750; RMG #37195 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CH3OOH(34) <=> CH3(17) + CH2OOH(35) + note: |- + Reaction index: Chemkin #2751; RMG #37204 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); CH2(19), CH3(17); + Estimated using template [C/H3/O;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 21000000000000.0 + Ea: 5.305 + b: 0.0 +- equation: CH2OOH(35) + C[CH]CCCC(904) <=> CH3OOH(34) + C6H12(898) + note: |- + Reaction index: Chemkin #2752; RMG #37208 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C5H11-2(563) <=> CH3OOH(34) + C5H10-1(565) + note: |- + Reaction index: Chemkin #2753; RMG #37242 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C3H6(247) <=> CH3OOH(34) + C3H5-A(246) + note: |- + Reaction index: Chemkin #2754; RMG #37268 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C3H6(247), C3H5-A(246); + Estimated using template [C/H3/Cd\H_Cd\H2;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.002030404 + Ea: 10.194 + b: 4.374 +- equation: CH2OOH(35) + SC4H9(329) <=> CH3OOH(34) + C4H8-2(335) + note: |- + Reaction index: Chemkin #2755; RMG #37288 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + SC4H9(329) <=> CH3OOH(34) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2756; RMG #37289 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C4H8-1(334) <=> CH3OOH(34) + C4H71-3(336) + note: |- + Reaction index: Chemkin #2757; RMG #37299 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C4H8-1(334), C4H71-3(336); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;C_pri_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.005039258 + Ea: 7.983 + b: 4.34 +- equation: CH3OOH(34) + C4H71-4(337) <=> CH2OOH(35) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2758; RMG #37300 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C4H71-4(337), C4H8-1(334); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH2OOH(35) + IC3H7(245) <=> CH3OOH(34) + C3H6(247) + note: |- + Reaction index: Chemkin #2759; RMG #37310 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C4H8-2(335) <=> CH3OOH(34) + C4H71-3(336) + note: |- + Reaction index: Chemkin #2760; RMG #37337 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C4H8-2(335), C4H71-3(336); + Estimated using template [C/H3/Cd;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.002125217 + Ea: 9.455 + b: 4.452 +- equation: CH2OOH(35) + C[CH]CCCCC(874) <=> CH3OOH(34) + C7H14(1101) + note: |- + Reaction index: Chemkin #2761; RMG #37359 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C[CH]CCCCC(874) <=> CH3OOH(34) + C7H14(1099) + note: |- + Reaction index: Chemkin #2762; RMG #37360 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + CC[CH]CCCC(871) <=> CH3OOH(34) + C7H14(1160) + note: |- + Reaction index: Chemkin #2763; RMG #37369 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + CC[CH]CCCC(871) <=> CH3OOH(34) + C7H14(1101) + note: |- + Reaction index: Chemkin #2764; RMG #37370 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + CCC[CH]CCC(872) <=> CH3OOH(34) + C7H14(1160) + note: |- + Reaction index: Chemkin #2765; RMG #37400 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 1928000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + [CH2]CCCCCC(875) <=> CH3OOH(34) + C7H14(1099) + note: |- + Reaction index: Chemkin #2766; RMG #37407 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C7H15O2(1558) <=> CH3OOH(34) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #2767; RMG #37492 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C7H16O2(1246) <=> CH3OOH(34) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #2768; RMG #37517 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1246), C7H15O2(1247); + Estimated using template [ROOH_sec;C_pri_rad] for rate rule [ROOH_sec;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + C7H16O2(1246) <=> CH3OOH(34) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #2769; RMG #37520 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + NC3H7O2H(249) <=> CH3OOH(34) + NC3H7O2(248) + note: |- + Reaction index: Chemkin #2770; RMG #37572 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); NC3H7O2H(249), NC3H7O2(248); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + NC3H7O2H(249) <=> CH3OOH(34) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #2771; RMG #37573 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C3H6OOH1-3(260) <=> CH2OOH(35) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2772; RMG #37575 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH2OOH(35) + NC3H7O(325) <=> CH3OOH(34) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #2773; RMG #37576 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + CH3OOH(34) <=> CH2OOH(35) + CH4(18) + note: |- + Reaction index: Chemkin #2774; RMG #37582 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); CH3(17), CH4(18); + From training reaction 201 used for C/H3/O;C_methyl + Exact match found for rate rule [C/H3/O;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2.19e-07 + Ea: 3.896 + b: 5.58 +- equation: CH2OOH(35) + C3H8(243) <=> CH3OOH(34) + IC3H7(245) + note: |- + Reaction index: Chemkin #2775; RMG #37623 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C3H8(243), IC3H7(245); + From training reaction 331 used for C/H2/Cs\H3/Cs\H3;C_rad/H2/O + Exact match found for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + NC3H7(244) <=> CH2OOH(35) + C3H8(243) + note: |- + Reaction index: Chemkin #2776; RMG #37624 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); NC3H7(244), C3H8(243); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH2OOH(35) + C4H71-3(336) <=> CH3OOH(34) + BD(149) + note: |- + Reaction index: Chemkin #2777; RMG #37625 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + C7H16O2(1255) <=> CH3OOH(34) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #2778; RMG #37646 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1255), C7H15O2(1256); + Estimated using template [ROOH_sec;C_pri_rad] for rate rule [ROOH_sec;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + C7H16O2(1255) <=> CH3OOH(34) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #2779; RMG #37651 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C7H15O2(1464) <=> CH2OOH(35) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2780; RMG #37653 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH2OOH(35) + CH3CH2OOH(63) <=> CH3OOH(34) + CH3CH2OO(41) + note: |- + Reaction index: Chemkin #2781; RMG #37664 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CH3CH2OOH(63), CH3CH2OO(41); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + C7H16O2(1293) <=> CH3OOH(34) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #2782; RMG #37670 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1293), C7H15O2(1294); + Estimated using template [ROOH_sec;C_pri_rad] for rate rule [ROOH_sec;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + C7H16O2(1293) <=> CH3OOH(34) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #2783; RMG #37673 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 120.8 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + C4H71-4(337) <=> CH3OOH(34) + BD(149) + note: |- + Reaction index: Chemkin #2784; RMG #37675 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + CH3CH2O(40) <=> CH3OOH(34) + CH3CHO(39) + note: |- + Reaction index: Chemkin #2785; RMG #37695 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OOH(34) + C7H14O(2126) <=> CH3OO(27) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2786; RMG #41767 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2126), C7H15O(1245); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C7H14O(2586) <=> CH3OO(27) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2787; RMG #41768 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2586), C7H15O(1245); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + C7H15O(1245) <=> CH3OOH(34) + C7H14O(2126) + note: |- + Reaction index: Chemkin #2788; RMG #42159 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1245), C7H14O(2126); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + C7H15O(1245) <=> CH3OOH(34) + C7H14O(2586) + note: |- + Reaction index: Chemkin #2789; RMG #42160 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + CH3CHO(39) <=> CH3OOH(34) + CH2CHO(44) + note: |- + Reaction index: Chemkin #2790; RMG #43159 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_pri_rad] for rate rule [C/H3/CO;C_rad/H2/O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.002845679 + Ea: 11.386 + b: 4.364 +- equation: CH3OO(27) + PC4H9O2H(331) <=> CH3OOH(34) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #2791; RMG #46202 + Template reaction: H_Abstraction + Flux pairs: CH3OO(27), CH3OOH(34); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C4H8OOH1-3(363) <=> CH3OO(27) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2792; RMG #46204 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C4H8OOH1-4(364) <=> CH3OO(27) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2793; RMG #46206 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 2.88 + Ea: 0.75 + b: 3.16 +- equation: CH2OOH(35) + PC4H9O2H(331) <=> CH3OOH(34) + PC4H9O2(330) + note: |- + Reaction index: Chemkin #2794; RMG #46347 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); PC4H9O2H(331), PC4H9O2(330); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + PC4H9O2H(331) <=> CH3OOH(34) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #2795; RMG #46349 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); PC4H9O2H(331), C4H8OOH1-3(363); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C4H8OOH1-4(364) <=> CH2OOH(35) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2796; RMG #46351 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH3OO(27) + PC4H9O(360) <=> CH3OOH(34) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2797; RMG #46835 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3OOH(34) + C[CH]CC[O](996) <=> CH3OO(27) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2798; RMG #46837 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C[CH]CC[O](996), PC4H9O(360); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + PC4H9O(360) <=> CH3OOH(34) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #2799; RMG #47135 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2OOH(35) + PC4H9O(360) <=> CH3OOH(34) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #2800; RMG #47138 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C7H14O(2330) <=> CH3OO(27) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2801; RMG #48560 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2330), C7H15O(1254); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + C7H15O(1254) <=> CH3OOH(34) + C7H14O(2330) + note: |- + Reaction index: Chemkin #2802; RMG #48950 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: '[O]C[O](1343) + CH3OO(27) <=> OCHO(66) + CH3OOH(34)' + note: |- + Reaction index: Chemkin #2803; RMG #53099 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: '[O]C[O](1343) + CH2OOH(35) <=> OCHO(66) + CH3OOH(34)' + note: |- + Reaction index: Chemkin #2804; RMG #53287 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + CH3OO(27) <=> CO2(13) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2805; RMG #55504 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + rate-constant: + A: 9445080000.0 + Ea: 0.0 + b: 0.509 +- equation: OCHO(66) + CH2OOH(35) <=> CO2(13) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2806; RMG #55984 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3OOH(34) + C7H15O2(1283) <=> CH3OO(27) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2807; RMG #65537 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1283), CCCCCCCOO(1115); + Estimated using an average for rate rule [O/H/NonDeO;OOC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C7H15O2(1633) <=> CH3OO(27) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2808; RMG #65540 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1633), CCCCCCCOO(1115); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + CCCCCCCOO(1115) <=> CH3OOH(34) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #2809; RMG #65806 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CCCCCCCOO(1115), C7H15O2(1283); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + CCCCCCCOO(1115) <=> CH3OOH(34) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #2810; RMG #65809 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CCCCCCCOO(1115), C7H15O2(1633); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C7H14O(2673) <=> CH3OO(27) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2811; RMG #73158 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2673), CCCCCCC[O](1296); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + CCCCCCC[O](1296) <=> CH3OOH(34) + C7H14O(2673) + note: |- + Reaction index: Chemkin #2812; RMG #73547 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CCCCCCC[O](1296), C7H14O(2673); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + CCCCCCO[O](909) <=> CH3OO(27) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2813; RMG #74321 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); CCCCCCO[O](909), CCCCCCOO(908); + Estimated using an average for rate rule [O/H/NonDeO;OOC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH2OOH(35) + CCCCCCOO(908) <=> CH3OOH(34) + CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #2814; RMG #74569 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CCCCCCOO(908), CCCCCCO[O](909); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH3OOH(34) + C7H14O(2673) <=> CH3OO(27) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2815; RMG #75495 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2673), C7H15O(3066); + Estimated using template [O/H/NonDeO;O_sec_rad] for rate rule [O/H/NonDeO;O_rad/NonDeC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 4.331279 + Ea: 14.279 + b: 3.368 +- equation: CH3OOH(34) + C7H14O(2673) <=> CH2OOH(35) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2816; RMG #75922 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C7H14O(2673), C7H15O(3066); + Estimated using average of templates [C_pri;O_rad/NonDeC] + [C/H3/O;O_sec_rad] for rate rule [C/H3/O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0752891 + Ea: 6.554 + b: 4.133 +- equation: CH3OOH(34) + C7H14O(1601) <=> CH3OO(27) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2817; RMG #76789 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(1601), C7H15O(1292); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C7H14O(2885) <=> CH3OO(27) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2818; RMG #76790 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2885), C7H15O(1292); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. + rate-constant: + A: 0.0006391396 + Ea: -1.737 + b: 4.352 +- equation: CH2OOH(35) + C7H15O(1292) <=> CH3OOH(34) + C7H14O(1601) + note: |- + Reaction index: Chemkin #2819; RMG #77046 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1292), C7H14O(1601); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 120.8 + Ea: 11.98 + b: 2.95 +- equation: CH3OOH(34) + C7H14O(2885) <=> CH2OOH(35) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2820; RMG #77047 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); C7H14O(2885), C7H15O(1292); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: CH3OO(27) + C5H11O2H-1(578) <=> CH3OOH(34) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2821; RMG #82949 + Template reaction: H_Abstraction + Flux pairs: CH3OO(27), CH3OOH(34); C5H11O2H-1(578), C5H11O2-1(577); + Estimated using template [O/H/NonDeO;OOC] for rate rule [ROOH_pri;OOC] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.092 + Ea: 6.63 + b: 3.96 +- equation: CH3OOH(34) + C5H10OOH1-3(584) <=> CH3OO(27) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2822; RMG #82950 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH3OOH(34) + C5H10OOH1-4(585) <=> CH3OO(27) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2823; RMG #82952 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: CH2OOH(35) + C5H11O2H-1(578) <=> CH3OOH(34) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #2824; RMG #83123 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C5H11O2H-1(578), C5H11O2-1(577); + Estimated using template [ROOH_pri;C_pri_rad] for rate rule [ROOH_pri;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + Ea raised from -22.5 to -22.5 kJ/mol. + rate-constant: + A: 6.589613e-11 + Ea: -5.37 + b: 6.535 +- equation: CH2OOH(35) + C5H11O2H-1(578) <=> CH3OOH(34) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #2825; RMG #83124 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C5H11O2H-1(578), C5H10OOH1-3(584); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: CH2OOH(35) + C5H11O2H-1(578) <=> CH3OOH(34) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #2826; RMG #83126 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C5H11O2H-1(578), C5H10OOH1-4(585); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- data: + - - 9.183 + - 1.497 + - -0.001959 + - -0.0009138 + - - -0.3285 + - 0.00224 + - 0.001367 + - 0.0006359 + - - -0.1034 + - 7.998e-05 + - 4.967e-05 + - 2.385e-05 + - - -0.03362 + - 5.151e-05 + - 3.138e-05 + - 1.456e-05 + - - 0.005922 + - -7.826e-05 + - -4.774e-05 + - -2.22e-05 + - - 0.01348 + - -8.663e-05 + - -5.28e-05 + - -2.452e-05 + equation: HO2(9) + CH3(17) <=> CH3OOH(34) + note: |- + Reaction index: Chemkin #2827; RMG #83395 + PDep reaction: PDepNetwork #54 + Flux pairs: HO2(9), CH3OOH(34); CH3(17), CH3OOH(34); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.893 + - -0.0003585 + - -0.0002197 + - -0.000103 + - - 1.02 + - 0.0002874 + - 0.0001761 + - 8.253e-05 + - - 0.1738 + - 3.482e-06 + - 2.147e-06 + - 1.019e-06 + - - 0.04844 + - -5.496e-07 + - -3.374e-07 + - -1.587e-07 + - - 0.00686 + - -9.332e-06 + - -5.717e-06 + - -2.68e-06 + - - -0.004378 + - -8.236e-06 + - -5.045e-06 + - -2.364e-06 + equation: H(3) + CH3OO(27) <=> HO2(9) + CH3(17) + note: |- + Reaction index: Chemkin #2828; RMG #83400 + PDep reaction: PDepNetwork #186 + Flux pairs: CH3OO(27), CH3(17); H(3), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.257 + - 1.5 + - -0.0002609 + - -0.0001223 + - - -0.04902 + - 0.0002931 + - 0.0001795 + - 8.414e-05 + - - -0.05136 + - 1.841e-05 + - 1.129e-05 + - 5.305e-06 + - - -0.01707 + - 4.418e-06 + - 2.706e-06 + - 1.268e-06 + - - 0.01102 + - -1.111e-05 + - -6.808e-06 + - -3.191e-06 + - - 0.01435 + - -1.057e-05 + - -6.473e-06 + - -3.033e-06 + equation: H(3) + CH3OO(27) <=> CH3OOH(34) + note: |- + Reaction index: Chemkin #2829; RMG #83399 + PDep reaction: PDepNetwork #186 + Flux pairs: H(3), CH3OOH(34); CH3OO(27), CH3OOH(34); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2OOH(35) + CH3OOH(34) <=> CH3OO(27) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2830; RMG #83424 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); CH2OOH(35), CH3OOH(34); + Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 8.479371e-07 + Ea: 0.124 + b: 5.286 +- equation: C6H13O2(990) <=> OH(6) + C6H12O(2476) + note: |- + Reaction index: Chemkin #2831; RMG #53455 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C6H13O2(990), C6H12O(2476); C6H13O2(990), OH(6); + From training reaction 16 used for R4OO_SSS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R4OO_SSS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 36300000000.0 + Ea: 13.0 + b: 0.0 +- equation: OH(6) + CH3(17) <=> H(3) + CH3O(25) + note: |- + Reaction index: Chemkin #2832; RMG #104 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(25); OH(6), H(3); + rate-constants: + - A: 790000000.0 + Ea: 11.859 + P: 0.001316 atm + b: 1.065 + - A: 790000000.0 + Ea: 11.859 + P: 0.013158 atm + b: 1.065 + - A: 790000000.0 + Ea: 11.859 + P: 0.131579 atm + b: 1.065 + - A: 790000000.0 + Ea: 11.859 + P: 1.31579 atm + b: 1.065 + - A: 1000000000.0 + Ea: 11.97 + P: 13.1579 atm + b: 1.034 + - A: 3100000000.0 + Ea: 12.981 + P: 131.579 atm + b: 0.922 + type: pressure-dependent-Arrhenius +- equation: HO2(9) + CH3(17) <=> OH(6) + CH3O(25) + note: |- + Reaction index: Chemkin #2833; RMG #106 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(25); HO2(9), OH(6); + rate-constant: + A: 1000000000000.0 + Ea: -0.688 + b: 0.269 +- equation: O2(2) + CH3(17) <=> O(7) + CH3O(25) + note: |- + Reaction index: Chemkin #2834; RMG #107 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(25); O2(2), O(7); + rate-constant: + A: 7500000000000.0 + Ea: 28.297 + b: 0.0 +- Troe: + A: 0.341 + T1: 1000.0 + T2: 2340.0 + T3: 28.0 + efficiencies: + Ar: 0.85 + CH4(18): 2.0 + CO(12): 1.5 + CO2(13): 2.0 + H2(4): 2.0 + H2O(8): 6.0 + He(5): 0.67 + O2(2): 1.0 + equation: CH3O(25) (+M) <=> H(3) + CH2O(15) (+M) + high-P-rate-constant: + A: 11000000000.0 + Ea: 24.069 + b: 1.21 + low-P-rate-constant: + A: 6.0e+16 + Ea: 18.012 + b: -0.547 + note: |- + Reaction index: Chemkin #2835; RMG #180 + Library reaction: NOx2018 + Flux pairs: CH3O(25), H(3); CH3O(25), CH2O(15); + Reaction library: 'NOx2018' + type: falloff +- equation: H(3) + CH3O(25) <=> H2(4) + CH2O(15) + note: |- + Reaction index: Chemkin #2836; RMG #181 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); H(3), H2(4); + rate-constant: + A: 760000000.0 + Ea: -0.519 + b: 1.5 +- equation: O(7) + CH3O(25) <=> OH(6) + CH2O(15) + note: |- + Reaction index: Chemkin #2837; RMG #182 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); O(7), OH(6); + rate-constant: + A: 3800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + CH3O(25) <=> H2O(8) + CH2O(15) + note: |- + Reaction index: Chemkin #2838; RMG #183 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); OH(6), H2O(8); + rate-constant: + A: 18000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + CH3O(25) <=> H2O2(10) + CH2O(15) + note: |- + Reaction index: Chemkin #2839; RMG #184 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); HO2(9), H2O2(10); + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH3O(25) <=> HO2(9) + CH2O(15) + note: |- + Reaction index: Chemkin #2840; RMG #185 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); O2(2), HO2(9); + rate-constant: + A: 0.48 + Ea: -1.055 + b: 3.567 +- equation: CO(12) + CH3O(25) <=> CO2(13) + CH3(17) + note: |- + Reaction index: Chemkin #2841; RMG #186 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CO2(13); CO(12), CH3(17); + rate-constant: + A: 9.5e+25 + Ea: 9.08 + b: -4.93 +- equation: CH3(17) + CH3O(25) <=> CH2O(15) + CH4(18) + note: |- + Reaction index: Chemkin #2842; RMG #187 + Library reaction: NOx2018 + Flux pairs: CH3O(25), CH2O(15); CH3(17), CH4(18); + rate-constant: + A: 24000000000000.0 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.8375 + T1: 499.0 + T2: 9990.0 + T3: 36600.0 + equation: CH3OOH(34) (+M) <=> OH(6) + CH3O(25) (+M) + high-P-rate-constant: + A: 4.1e+19 + Ea: 44.226 + b: -1.153 + low-P-rate-constant: + A: 3.9e+42 + Ea: 46.73 + b: -7.502 + note: |- + Reaction index: Chemkin #2843; RMG #190 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), OH(6); CH3OOH(34), CH3O(25); + Reaction library: 'NOx2018' + type: falloff +- equation: H(3) + CH3OOH(34) <=> H2O(8) + CH3O(25) + note: |- + Reaction index: Chemkin #2844; RMG #193 + Library reaction: NOx2018 + Flux pairs: CH3OOH(34), CH3O(25); H(3), H2O(8); + rate-constant: + A: 12000000000.0 + Ea: 1.86 + b: 0.0 +- equation: H(3) + CH3OO(27) <=> OH(6) + CH3O(25) + note: |- + Reaction index: Chemkin #2845; RMG #199 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3O(25); H(3), OH(6); + rate-constant: + A: 100000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + CH3OO(27) <=> O2(2) + CH3O(25) + note: |- + Reaction index: Chemkin #2846; RMG #200 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3O(25); O(7), O2(2); + rate-constant: + A: 29000000000.0 + Ea: -0.724 + b: 1.0 +- equation: CH3(17) + CH3OO(27) <=> CH3O(25) + CH3O(25) + note: |- + Reaction index: Chemkin #2847; RMG #203 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3O(25); CH3(17), CH3O(25); + rate-constant: + A: 5100000000000.0 + Ea: -1.411 + b: 0.0 +- equation: CO(12) + CH3OO(27) <=> CO2(13) + CH3O(25) + note: |- + Reaction index: Chemkin #2848; RMG #207 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CO2(13); CO(12), CH3O(25); + rate-constant: + A: 160000.0 + Ea: 17.94 + b: 2.18 +- equation: CH3O(25) + CH3OO(27) <=> CH2O(15) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2849; RMG #210 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3OOH(34); CH3O(25), CH2O(15); + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- duplicate: true + equation: CH3OO(27) + CH3OO(27) <=> O2(2) + CH3O(25) + CH3O(25) + note: |- + Reaction index: Chemkin #2850; RMG #212 + Library reaction: NOx2018 + rate-constant: + A: 1.1e+18 + Ea: 1.8 + b: -2.4 +- duplicate: true + equation: CH3OO(27) + CH3OO(27) <=> O2(2) + CH3O(25) + CH3O(25) + note: |- + Reaction index: Chemkin #2851; RMG #212 + Library reaction: NOx2018 + rate-constant: + A: 70000000000.0 + Ea: 0.8 + b: 0.0 +- equation: CH3OO(27) + C2H5(29) <=> CH3O(25) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #2852; RMG #250 + Library reaction: NOx2018 + Flux pairs: C2H5(29), CH3CH2O(40); CH3OO(27), CH3O(25); + rate-constant: + A: 5100000000000.0 + Ea: -1.41 + b: 0.0 +- equation: CH3(17) + CH3CH2OO(41) <=> CH3O(25) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #2853; RMG #527 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2O(40); CH3(17), CH3O(25); + rate-constant: + A: 5100000000000.0 + Ea: -1.411 + b: 0.0 +- equation: CH3OO(27) + NC3H7(244) <=> CH3O(25) + NC3H7O(325) + note: |- + Reaction index: Chemkin #2854; RMG #2036 + Library reaction: CurranPentane + Flux pairs: NC3H7(244), NC3H7O(325); CH3OO(27), CH3O(25); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: CH3OO(27) + NC3H7O2(248) => O2(2) + CH3O(25) + NC3H7O(325) + note: |- + Reaction index: Chemkin #2855; RMG #2052 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); CH3OO(27), O2(2); CH3OO(27), CH3O(25); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: CH3(17) + NC3H7O2(248) <=> CH3O(25) + NC3H7O(325) + note: |- + Reaction index: Chemkin #2856; RMG #2072 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); CH3(17), CH3O(25); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: CH3O(25) + C4H71-3(336) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2857; RMG #2197 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), C4H8-1(334); CH3O(25), CH2O(15); + rate-constant: + A: 24100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + PC4H9O2(330) => O2(2) + CH3O(25) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2858; RMG #2412 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); CH3OO(27), O2(2); CH3OO(27), CH3O(25); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: CH3(17) + PC4H9O2(330) <=> CH3O(25) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2859; RMG #2414 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); CH3(17), CH3O(25); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: CH3OO(27) + PC4H9(328) <=> CH3O(25) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2860; RMG #2423 + Library reaction: CurranPentane + Flux pairs: PC4H9(328), PC4H9O(360); CH3OO(27), CH3O(25); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- duplicate: true + equation: CH3OO(27) + CH3OO(27) <=> O2(2) + CH3O(25) + CH3O(25) + note: |- + Reaction index: Chemkin #2861; RMG #4273 + Library reaction: NOx2018 + rate-constant: + A: 1.1e+18 + Ea: 1.8 + b: -2.4 +- duplicate: true + equation: CH3OO(27) + CH3OO(27) <=> O2(2) + CH3O(25) + CH3O(25) + note: |- + Reaction index: Chemkin #2862; RMG #4273 + Library reaction: NOx2018 + rate-constant: + A: 70000000000.0 + Ea: 0.8 + b: 0.0 +- equation: CH3O(25) + CC[CH]CCCC(871) <=> CH2O(15) + n-heptane(1) + note: |- + Reaction index: Chemkin #2863; RMG #13191 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + CCC[CH]CCC(872) <=> CH2O(15) + n-heptane(1) + note: |- + Reaction index: Chemkin #2864; RMG #13193 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C[CH]CCCCC(874) <=> CH2O(15) + n-heptane(1) + note: |- + Reaction index: Chemkin #2865; RMG #13195 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + [CH2]CCCCCC(875) <=> CH2O(15) + n-heptane(1) + note: |- + Reaction index: Chemkin #2866; RMG #13197 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH2(19) + CH3O(25) <=> CH2O(15) + CH3(17) + note: |- + Reaction index: Chemkin #2867; RMG #13252 + Template reaction: Disproportionation + Flux pairs: CH3O(25), CH2O(15); CH2(19), CH3(17); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1500000000.0 + Ea: 0.0 + b: 1.5 +- equation: CH3O(25) + C3H5-A(246) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #2868; RMG #13358 + Template reaction: Disproportionation + Flux pairs: C3H5-A(246), C3H6(247); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 2214900000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C4H71-4(337) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #2869; RMG #13413 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C4H71-3(336) <=> CH2O(15) + C4H8-2(335) + note: |- + Reaction index: Chemkin #2870; RMG #13479 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- data: + - - 12.49 + - 0.5949 + - -0.08023 + - 0.002574 + - - -0.484 + - 0.4513 + - 0.00837 + - -0.007969 + - - -0.2834 + - 0.09135 + - 0.01679 + - 0.000656 + - - -0.1007 + - 0.009287 + - 0.003429 + - 0.0009153 + - - -0.03017 + - -0.0006457 + - -7.585e-06 + - 7.592e-05 + - - -0.007949 + - -0.0005889 + - -0.0001249 + - -4.043e-05 + equation: O(7) + CH3O(25) <=> CH3OO(27) + note: |- + Reaction index: Chemkin #2871; RMG #84771 + PDep reaction: PDepNetwork #1319 + Flux pairs: O(7), CH3OO(27); CH3O(25), CH3OO(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH3O(25) + C7H15O2(1247) <=> CH2O(15) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2872; RMG #19118 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1247), C7H16O2(1246); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H15O2(1445) <=> CH2O(15) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2873; RMG #19121 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + NC3H7O2(248) <=> CH2O(15) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2874; RMG #23151 + Template reaction: Disproportionation + Flux pairs: NC3H7O2(248), NC3H7O2H(249); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C3H6OOH1-2(259) <=> CH2O(15) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2875; RMG #23152 + Template reaction: Disproportionation + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C3H6OOH1-3(260) <=> CH2O(15) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #2876; RMG #23154 + Template reaction: Disproportionation + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + IC3H7(245) <=> CH2O(15) + C3H8(243) + note: |- + Reaction index: Chemkin #2877; RMG #27925 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H8(243); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + NC3H7(244) <=> CH2O(15) + C3H8(243) + note: |- + Reaction index: Chemkin #2878; RMG #27926 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H8(243); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H15O2(1256) <=> CH2O(15) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2879; RMG #30545 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1256), C7H16O2(1255); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H15O2(1465) <=> CH2O(15) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2880; RMG #30550 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H15O2(1464) <=> CH2O(15) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2881; RMG #30552 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + CH3CH2OO(41) <=> CH2O(15) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #2882; RMG #31861 + Template reaction: Disproportionation + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H15O2(1294) <=> CH2O(15) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2883; RMG #32569 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1294), C7H16O2(1293); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H15O2(1558) <=> CH2O(15) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2884; RMG #32572 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H16O2(1293); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H14O(2126) <=> CH2O(15) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2885; RMG #41712 + Template reaction: Disproportionation + Flux pairs: C7H14O(2126), C7H15O(1245); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H14O(2586) <=> CH2O(15) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2886; RMG #41713 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + CH2CHO(44) <=> CH2O(15) + CH3CHO(39) + note: |- + Reaction index: Chemkin #2887; RMG #42732 + Template reaction: Disproportionation + Flux pairs: CH2CHO(44), CH3CHO(39); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + PC4H9O2(330) <=> CH2O(15) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2888; RMG #46188 + Template reaction: Disproportionation + Flux pairs: PC4H9O2(330), PC4H9O2H(331); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C4H8OOH1-3(363) <=> CH2O(15) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2889; RMG #46190 + Template reaction: Disproportionation + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C4H8OOH1-4(364) <=> CH2O(15) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #2890; RMG #46192 + Template reaction: Disproportionation + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C[CH]CC[O](996) <=> CH2O(15) + PC4H9O(360) + note: |- + Reaction index: Chemkin #2891; RMG #46792 + Template reaction: Disproportionation + Flux pairs: C[CH]CC[O](996), PC4H9O(360); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H14O(2330) <=> CH2O(15) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2892; RMG #48506 + Template reaction: Disproportionation + Flux pairs: C7H14O(2330), C7H15O(1254); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H15O2(1283) <=> CH2O(15) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2893; RMG #65509 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H15O2(1633) <=> CH2O(15) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2894; RMG #65512 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H14O(2673) <=> CH2O(15) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2895; RMG #73103 + Template reaction: Disproportionation + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + CCCCCCO[O](909) <=> CH2O(15) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #2896; RMG #74295 + Template reaction: Disproportionation + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C7H14O(2673) <=> CH2O(15) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2897; RMG #75434 + Template reaction: Disproportionation + Flux pairs: C7H14O(2673), C7H15O(3066); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 10800000.0 + Ea: 0.0 + b: 2.0 +- equation: CH3O(25) + C7H14O(1601) <=> CH2O(15) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2898; RMG #76749 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H15O(1292); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C7H14O(2885) <=> CH2O(15) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2899; RMG #76750 + Template reaction: Disproportionation + Flux pairs: C7H14O(2885), C7H15O(1292); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C5H11O2-1(577) <=> CH2O(15) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2900; RMG #82931 + Template reaction: Disproportionation + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Ext-4O-R_5R!H-u0 + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 125307000.0 + Ea: 0.0 + b: 1.719 +- equation: CH3O(25) + C5H10OOH1-3(584) <=> CH2O(15) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2901; RMG #82932 + Template reaction: Disproportionation + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + C5H10OOH1-4(585) <=> CH2O(15) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #2902; RMG #82934 + Template reaction: Disproportionation + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH3O(25) + CH2OOH(35) <=> CH2O(15) + CH3OOH(34) + note: |- + Reaction index: Chemkin #2903; RMG #83421 + Template reaction: Disproportionation + Flux pairs: CH2OOH(35), CH3OOH(34); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- data: + - - 8.25 + - 1.5 + - -0.0002027 + - -9.505e-05 + - - -0.08408 + - 0.000252 + - 0.0001544 + - 7.237e-05 + - - -0.008675 + - -1.28e-05 + - -7.831e-06 + - -3.661e-06 + - - 0.02004 + - -1.252e-05 + - -7.669e-06 + - -3.596e-06 + - - 0.01536 + - -3.844e-06 + - -2.356e-06 + - -1.105e-06 + - - 0.006553 + - -3.942e-07 + - -2.418e-07 + - -1.136e-07 + equation: O(7) + CH3(17) <=> CH3O(25) + note: |- + Reaction index: Chemkin #2904; RMG #84019 + PDep reaction: PDepNetwork #53 + Flux pairs: O(7), CH3O(25); CH3(17), CH3O(25); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: OH(6) + C6H12O(2550) <=> C6H13O2(990) + note: |- + Reaction index: Chemkin #2905; RMG #53440 + Template reaction: R_Recombination + Flux pairs: OH(6), C6H13O2(990); C6H12O(2550), C6H13O2(990); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C6H12O(2550) <=> C6H12O(2476) + note: |- + Reaction index: Chemkin #2906; RMG #83567 + Template reaction: Birad_recombination + Flux pairs: C6H12O(2550), C6H12O(2476); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- data: + - - -27.15 + - -2.547e-06 + - -1.561e-06 + - -7.322e-07 + - - 19.0 + - 1.057e-06 + - 6.476e-07 + - 3.038e-07 + - - 0.1402 + - 3.522e-08 + - 2.159e-08 + - 1.013e-08 + - - 0.03054 + - 5.279e-09 + - 3.236e-09 + - 1.518e-09 + - - 0.004026 + - 1.14e-09 + - 6.987e-10 + - 3.278e-10 + - - -0.00135 + - 5.551e-10 + - 3.402e-10 + - 1.596e-10 + equation: CO2(13) + CH2O(15) <=> CO(12) + [O]C[O](1343) + note: |- + Reaction index: Chemkin #2907; RMG #86212 + PDep reaction: PDepNetwork #706 + Flux pairs: CO2(13), [O]C[O](1343); CH2O(15), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + C7H13O(2881) <=> C7H14O(1601) + note: |- + Reaction index: Chemkin #2908; RMG #44002 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H13O(2881), C7H14O(1601); H(3), C7H14O(1601); + From training reaction 2935 used for Cds-CsH_Cds-CsH;HJ + Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 8892000000.0 + Ea: 2.175 + b: 1.073 +- equation: H(3) + C7H14O(1601) <=> H2(4) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2909; RMG #44023 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C7H14O(1601) <=> H2O(8) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2910; RMG #44030 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C7H14O(1601) <=> OH(6) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2911; RMG #44036 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 5.50034e+24 + Ea: 0.631 + b: -3.93 +- equation: HO2(9) + C7H14O(1601) <=> H2O2(10) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2912; RMG #44043 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C7H14O(1601) <=> HO2(9) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2913; RMG #44060 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 40000000000.0 + Ea: 0.119 + b: 0.0 +- equation: NC3H7(244) + C7H14O(1601) <=> C3H8(243) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2914; RMG #44076 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C7H14O(1601) <=> CH4(18) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2915; RMG #44120 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 23000000000000.0 + Ea: 0.0 + b: -0.32 +- equation: NC3H7O2(248) + C7H14O(1601) <=> NC3H7O2H(249) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2916; RMG #44144 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + C7H14O(1601) <=> PC4H9O2H(331) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2917; RMG #44153 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2-1(577) + C7H14O(1601) <=> C5H11O2H-1(578) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2918; RMG #44164 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C7H14O(1601) <=> CH3CH2OOH(63) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2919; RMG #44177 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + C7H14O(1601) <=> PC4H9O2H(331) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2920; RMG #44212 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-3(584) + C7H14O(1601) <=> C5H11O2H-1(578) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2921; RMG #44231 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CCCCCCO[O](909) + C7H14O(1601) <=> CCCCCCOO(908) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2922; RMG #44246 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H14O(1601) <=> NC3H7O2H(249) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2923; RMG #44280 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C7H14O(1601) <=> C3H8(243) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2924; RMG #44291 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C[CH]CCCCC(874) <=> C7H13O(2881) + n-heptane(1) + note: |- + Reaction index: Chemkin #2925; RMG #44352 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + CC[CH]CCCC(871) <=> C7H13O(2881) + n-heptane(1) + note: |- + Reaction index: Chemkin #2926; RMG #44369 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H10OOH1-4(585) + C7H14O(1601) <=> C5H11O2H-1(578) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2927; RMG #44386 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + CCC[CH]CCC(872) <=> C7H13O(2881) + n-heptane(1) + note: |- + Reaction index: Chemkin #2928; RMG #44415 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + [CH2]CCCCCC(875) <=> C7H13O(2881) + n-heptane(1) + note: |- + Reaction index: Chemkin #2929; RMG #44426 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C7H14O(1601) <=> PC4H9O2H(331) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2930; RMG #44468 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1247) <=> C7H13O(2881) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2931; RMG #44487 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1256) <=> C7H13O(2881) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2932; RMG #44504 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + C7H14O(1601) <=> CH3OOH(34) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2933; RMG #44544 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1294) <=> C7H13O(2881) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2934; RMG #44549 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1558) <=> C7H13O(2881) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #2935; RMG #44577 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H15O2(1283) <=> C7H13O(2881) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2936; RMG #44607 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 20000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C7H14O(1601) <=> NC3H7O2H(249) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2937; RMG #44654 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H5-A(246) + C7H14O(1601) <=> C3H6(247) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2938; RMG #44679 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 5800000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CC[O](996) + C7H14O(1601) <=> PC4H9O(360) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2939; RMG #44716 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H15O2(1445) <=> C7H13O(2881) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #2940; RMG #44752 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H14O(1601) <=> C4H8-1(334) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2941; RMG #44775 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H14O(1601) <=> C4H8-2(335) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2942; RMG #44782 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1465) <=> C7H13O(2881) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2943; RMG #44809 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2(19) + C7H14O(1601) <=> CH3(17) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2944; RMG #44834 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_N-4C-u1 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3620000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H14O(1601) <=> C4H8-1(334) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2945; RMG #44849 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H14O(2330) <=> C7H13O(2881) + C7H15O(1254) + note: |- + Reaction index: Chemkin #2946; RMG #44884 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2126) + C7H14O(1601) <=> C7H13O(2881) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2947; RMG #44896 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CH2OOH(35) + C7H14O(1601) <=> CH3OOH(34) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2948; RMG #44905 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O2(1633) <=> C7H13O(2881) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #2949; RMG #44921 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H15O2(1464) <=> C7H13O(2881) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2950; RMG #44940 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H14O(1601) <=> C7H13O(2881) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2951; RMG #45009 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2586) + C7H14O(1601) <=> C7H13O(2881) + C7H15O(1245) + note: |- + Reaction index: Chemkin #2952; RMG #45984 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2673) + C7H14O(1601) <=> C7H13O(2881) + C7H15O(3066) + note: |- + Reaction index: Chemkin #2953; RMG #51556 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 34153000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C7H14O(1601) <=> C7H13O(2881) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #2954; RMG #51557 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1601) + C7H14O(2885) <=> C7H13O(2881) + C7H15O(1292) + note: |- + Reaction index: Chemkin #2955; RMG #52587 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C7H14O(1601) <=> CH3CHO(39) + C7H13O(2881) + note: |- + Reaction index: Chemkin #2956; RMG #61604 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C7H13O(2881) <=> C7H14O2(1598) + note: |- + Reaction index: Chemkin #2957; RMG #67055 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H14O2(1598); C7H13O(2881), C7H14O2(1598); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CHCHCHO(355) <=> CO(12) + C3H6(247) + note: |- + Reaction index: Chemkin #2958; RMG #2292 + Library reaction: CurranPentane + Flux pairs: CH3CHCHCHO(355), CO(12); CH3CHCHCHO(355), C3H6(247); + rate-constant: + A: 390000000000000.0 + Ea: 69.0 + b: 0.0 +- equation: NC3H7(244) + CH3CHCHCHO(355) <=> C7H13O(2881) + note: |- + Reaction index: Chemkin #2959; RMG #86226 + Template reaction: R_Addition_MultipleBond + Flux pairs: CH3CHCHCHO(355), C7H13O(2881); NC3H7(244), C7H13O(2881); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CdH_O;CsJ-CsHH] + Euclidian distance = 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: C7H15O2(1463) <=> C7H15O2(1256) + note: |- + Reaction index: Chemkin #2960; RMG #14230 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1463), C7H15O2(1256); + Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 0.03784917 + Ea: 6.425 + b: 3.26 +- equation: H(3) + C7H15O2(1463) <=> C7H16O2(1255) + note: |- + Reaction index: Chemkin #2961; RMG #30196 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1463), C7H16O2(1255); H(3), C7H16O2(1255); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1255) <=> H2(4) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2962; RMG #30205 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1255), C7H15O2(1463); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\Cs|O;Y_rad] for rate rule [C/H2/Cs/Cs\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 40.73635 + Ea: 1.129 + b: 3.56 +- equation: OH(6) + C7H16O2(1255) <=> H2O(8) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2963; RMG #30212 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H16O2(1255) <=> OH(6) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2964; RMG #30219 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1255), C7H15O2(1463); + From training reaction 784 used for C/H2/Cs/Cs\Cs|O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 169.0 + Ea: 13.72 + b: 3.43 +- equation: H2O2(10) + C7H15O2(1463) <=> HO2(9) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2965; RMG #30226 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H15O2(1463) <=> O2(2) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2966; RMG #30233 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1463), C7H16O2(1255); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2967; RMG #30248 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H16O2(1255) <=> CH4(18) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2968; RMG #30279 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H15O2(1463) <=> C2H4(22) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2969; RMG #30294 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H15O2(1463) <=> NC3H7O2(248) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2970; RMG #30301 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H15O2(1463) <=> PC4H9O2(330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2971; RMG #30309 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1463) <=> C5H11O2-1(577) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2972; RMG #30317 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H15O2(1463) <=> CH3CH2OO(41) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2973; RMG #30325 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2974; RMG #30349 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O2(1463) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2975; RMG #30356 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H15O2(1463) <=> C3H6(247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2976; RMG #30363 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H15O2(1463) <=> C5H10OOH1-3(584) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2977; RMG #30371 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1463), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCOO(908) + C7H15O2(1463) <=> CCCCCCO[O](909) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2978; RMG #30379 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1463) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2979; RMG #30394 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1463) <=> C4H8-1(334) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2980; RMG #30401 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2981; RMG #30408 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H16O2(1255) <=> C3H8(243) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2982; RMG #30415 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H15O2(1463) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2983; RMG #30430 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H15O2(1463) <=> C5H10-1(565) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2984; RMG #30437 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1463) <=> C4H8-2(335) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2985; RMG #30444 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H15O2(1463) <=> C6H12(898) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #2986; RMG #30459 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H15O2(1463) <=> C6H12(898) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2987; RMG #30466 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1463) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2988; RMG #30473 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1463) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2989; RMG #30480 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H15O2(1463) <=> C5H10OOH1-4(585) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2990; RMG #30488 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1463) <=> C7H14(1099) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #2991; RMG #30495 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1463) <=> C7H14(1099) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2992; RMG #30502 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1463) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2993; RMG #30509 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1255) <=> C7H15O2(1463) + n-heptane(1)' + note: |- + Reaction index: Chemkin #2994; RMG #30516 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1255) <=> PC4H9O2H(331) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #2995; RMG #30532 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3O(25) + C7H15O2(1463) <=> CH2O(15) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2996; RMG #30548 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C7H15O2(1463) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2997; RMG #30555 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1463) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2998; RMG #30562 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + C7H15O2(1463) <=> CH3OO(27) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #2999; RMG #30578 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: C7H15O2(1463) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3000; RMG #30586 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1463) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3001; RMG #30602 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1463), C7H16O2(1255); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1463) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3002; RMG #30618 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H15O2(1463) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3003; RMG #30625 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1463) <=> C7H14(1160) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3004; RMG #30632 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1255) <=> NC3H7O2H(249) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3005; RMG #30639 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1463) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3006; RMG #30646 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1463) <=> C7H14(1101) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3007; RMG #30653 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H15O2(1463) <=> C3H5-A(246) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3008; RMG #30676 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O(360) + C7H15O2(1463) <=> C[CH]CC[O](996) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3009; RMG #30700 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1463) + C7H16O2(1246) <=> C7H15O2(1445) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3010; RMG #30747 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H15O2(1463) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3011; RMG #30778 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1463) <=> C4H71-3(336) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3012; RMG #30785 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H15O2(1463), C7H16O2(1255); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H15O2(1463) <=> C7H15O2(1465) + note: |- + Reaction index: Chemkin #3013; RMG #30835 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1463), C7H15O2(1465); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: C7H15O2(1463) + C7H16O2(1255) <=> C7H15O2(1465) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3014; RMG #31730 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H16O2(1255) <=> CH3(17) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3015; RMG #32311 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H16O2(1255), C7H15O2(1463); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\Cs|O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\Cs|O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 15.97467 + Ea: 10.595 + b: 3.445 +- equation: C4H71-4(337) + C7H16O2(1255) <=> C4H8-1(334) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3016; RMG #34024 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O(1254) + C7H15O2(1463) <=> C7H14O(2330) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3017; RMG #36146 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1463) <=> C7H14O(2126) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3018; RMG #37040 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2OOH(35) + C7H16O2(1255) <=> CH3OOH(34) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3019; RMG #37649 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: C7H15O2(1463) + CCCCCCCOO(1115) <=> C7H15O2(1633) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3020; RMG #39416 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1464) <=> C7H15O2(1463) + note: |- + Reaction index: Chemkin #3021; RMG #39590 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1464), C7H15O2(1463); + Estimated using template [R5H_CCC;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5H_CCC;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 262000.0 + Ea: 11.1 + b: 1.62 +- equation: C7H15O2(1464) + C7H16O2(1255) <=> C7H15O2(1463) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3022; RMG #40479 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + C7H15O2(1463) <=> CH3CHO(39) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3023; RMG #43061 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H15O(1292) + C7H15O2(1463) <=> C7H14O(1601) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3024; RMG #44799 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1463) <=> C7H14O(2586) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3025; RMG #45778 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2586); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2673) + C7H16O2(1255) <=> C7H15O(3066) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3026; RMG #51341 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: CCCCCCC[O](1296) + C7H15O2(1463) <=> C7H14O(2673) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3027; RMG #51342 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H15O2(1463), C7H16O2(1255); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + C7H16O2(1255) <=> C7H15O(1292) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3028; RMG #52387 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H15O2(1463) <=> OCHO(66) + C7H16O2(1255)' + note: |- + Reaction index: Chemkin #3029; RMG #55856 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1463) <=> CO2(13) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3030; RMG #57428 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + C7H15O2(1463) <=> CH2CHO(44) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3031; RMG #61148 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); C7H15O2(1463), C7H16O2(1255); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: C4H71-4(337) + C7H15O2(1463) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3032; RMG #64679 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1463) <=> BD(149) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3033; RMG #64680 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1463) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3034; RMG #68266 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H16O2(1255); C7H15O2(1463), C7H14O2(1598); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7O(325) + C7H15O2(1463) <=> C2H5CHO(228) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3035; RMG #71983 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); NC3H7O(325), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1463) <=> NC3H7CHO(408) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3036; RMG #78516 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); PC4H9O(360), NC3H7CHO(408); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(1601) + C7H15O2(1463) <=> C7H13O(2881) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3037; RMG #87676 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: HO2(9) + C5H11-1(562) <=> OH(6) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3038; RMG #3445 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), C5H11O-1(574); HO2(9), OH(6); + rate-constant: + A: 9000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: CH3OO(27) + C5H11-1(562) <=> CH3O(25) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3039; RMG #3448 + Library reaction: CurranPentane + Flux pairs: C5H11-1(562), C5H11O-1(574); CH3OO(27), CH3O(25); + rate-constant: + A: 9000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: C5H11-1(562) + C5H11O2-1(577) <=> C5H11O-1(574) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3040; RMG #3460 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), C5H11O-1(574); C5H11-1(562), C5H11O-1(574); + rate-constant: + A: 9000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: CH3OO(27) + C5H11O2-1(577) => O2(2) + CH3O(25) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3041; RMG #3471 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), C5H11O-1(574); CH3OO(27), O2(2); CH3OO(27), CH3O(25); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: C5H11O2-1(577) + C5H11O2-1(577) => O2(2) + C5H11O-1(574) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3042; RMG #3472 + Library reaction: CurranPentane + Flux pairs: C5H11O2-1(577), C5H11O-1(574); C5H11O2-1(577), O2(2); C5H11O2-1(577), C5H11O-1(574); + rate-constant: + A: 1.4e+16 + Ea: 1.86 + b: -1.61 +- equation: C5H11O2H-1(578) <=> OH(6) + C5H11O-1(574) + note: |- + Reaction index: Chemkin #3043; RMG #3484 + Library reaction: CurranPentane + Flux pairs: C5H11O2H-1(578), OH(6); C5H11O2H-1(578), C5H11O-1(574); + rate-constant: + A: 7.303e+18 + Ea: 45.63 + b: -0.89 +- equation: CH2O(15) + PC4H9(328) <=> C5H11O-1(574) + note: |- + Reaction index: Chemkin #3044; RMG #3487 + Library reaction: CurranPentane + Flux pairs: CH2O(15), C5H11O-1(574); PC4H9(328), C5H11O-1(574); + rate-constant: + A: 50000000000.0 + Ea: 3.457 + b: 0.0 +- equation: O(7) + C5H11-1(562) <=> C5H11O-1(574) + note: |- + Reaction index: Chemkin #3045; RMG #4614 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), C5H11O-1(574); C5H11-1(562), C5H11O-1(574); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: O(7) + C5H11O-1(574) <=> C5H11O2-1(577) + note: |- + Reaction index: Chemkin #3046; RMG #5262 + Template reaction: Birad_R_Recombination + Flux pairs: C5H11O-1(574), C5H11O2-1(577); O(7), C5H11O2-1(577); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: H(3) + C5H10O(953) <=> C5H11O-1(574) + note: |- + Reaction index: Chemkin #3047; RMG #49157 + Template reaction: R_Addition_MultipleBond + Flux pairs: H(3), C5H11O-1(574); C5H10O(953), C5H11O-1(574); + From training reaction 2782 used for CO-CsH_O;HJ + Exact match found for rate rule [CO-CsH_O;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 9600000000.0 + Ea: 4.17 + b: 0.935 +- equation: H(3) + C5H11O-1(574) <=> H2(4) + C5H10O(953) + note: |- + Reaction index: Chemkin #3048; RMG #49159 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: O(7) + C5H11O-1(574) <=> OH(6) + C5H10O(953) + note: |- + Reaction index: Chemkin #3049; RMG #49161 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: OH(6) + C5H11O-1(574) <=> H2O(8) + C5H10O(953) + note: |- + Reaction index: Chemkin #3050; RMG #49177 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O2(2) + C5H11O-1(574) <=> HO2(9) + C5H10O(953) + note: |- + Reaction index: Chemkin #3051; RMG #49179 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); O2(2), HO2(9); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 37780320000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + C5H11O-1(574) <=> H2O2(10) + C5H10O(953) + note: |- + Reaction index: Chemkin #3052; RMG #49189 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + CC[CH]CCCC(871) <=> C5H10O(953) + n-heptane(1) + note: |- + Reaction index: Chemkin #3053; RMG #49191 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + CCC[CH]CCC(872) <=> C5H10O(953) + n-heptane(1) + note: |- + Reaction index: Chemkin #3054; RMG #49193 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C[CH]CCCCC(874) <=> C5H10O(953) + n-heptane(1) + note: |- + Reaction index: Chemkin #3055; RMG #49195 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + [CH2]CCCCCC(875) <=> C5H10O(953) + n-heptane(1) + note: |- + Reaction index: Chemkin #3056; RMG #49197 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH2(19) + C5H11O-1(574) <=> CH3(17) + C5H10O(953) + note: |- + Reaction index: Chemkin #3057; RMG #49274 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: C3H5-A(246) + C5H11O-1(574) <=> C3H6(247) + C5H10O(953) + note: |- + Reaction index: Chemkin #3058; RMG #49412 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 25244360000000.0 + Ea: 0.0 + b: -0.199 +- equation: C4H71-3(336) + C5H11O-1(574) <=> C4H8-1(334) + C5H10O(953) + note: |- + Reaction index: Chemkin #3059; RMG #49481 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C4H71-4(337) + C5H11O-1(574) <=> C4H8-1(334) + C5H10O(953) + note: |- + Reaction index: Chemkin #3060; RMG #49483 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C4H71-3(336) + C5H11O-1(574) <=> C4H8-2(335) + C5H10O(953) + note: |- + Reaction index: Chemkin #3061; RMG #49560 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C5H11O-1(574) + C7H15O2(1247) <=> C5H10O(953) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3062; RMG #49935 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1247), C7H16O2(1246); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H15O2(1445) <=> C5H10O(953) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3063; RMG #49941 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7O2(248) + C5H11O-1(574) <=> NC3H7O2H(249) + C5H10O(953) + note: |- + Reaction index: Chemkin #3064; RMG #50044 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H6OOH1-2(259) + C5H11O-1(574) <=> NC3H7O2H(249) + C5H10O(953) + note: |- + Reaction index: Chemkin #3065; RMG #50046 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H6OOH1-3(260) + C5H11O-1(574) <=> NC3H7O2H(249) + C5H10O(953) + note: |- + Reaction index: Chemkin #3066; RMG #50050 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + C5H11O-1(574) <=> CH4(18) + C5H10O(953) + note: |- + Reaction index: Chemkin #3067; RMG #50065 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: IC3H7(245) + C5H11O-1(574) <=> C3H8(243) + C5H10O(953) + note: |- + Reaction index: Chemkin #3068; RMG #50129 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: NC3H7(244) + C5H11O-1(574) <=> C3H8(243) + C5H10O(953) + note: |- + Reaction index: Chemkin #3069; RMG #50131 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C5H11O-1(574) + C7H15O2(1256) <=> C5H10O(953) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3070; RMG #50170 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1256), C7H16O2(1255); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H15O2(1463) <=> C5H10O(953) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3071; RMG #50176 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H15O2(1465) <=> C5H10O(953) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3072; RMG #50180 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H15O2(1464) <=> C5H10O(953) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3073; RMG #50184 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3CH2OO(41) + C5H11O-1(574) <=> CH3CH2OOH(63) + C5H10O(953) + note: |- + Reaction index: Chemkin #3074; RMG #50207 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H15O2(1294) <=> C5H10O(953) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3075; RMG #50220 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1294), C7H16O2(1293); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H15O2(1558) <=> C5H10O(953) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3076; RMG #50226 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H16O2(1293); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H14O(2126) <=> C5H10O(953) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3077; RMG #50374 + Template reaction: Disproportionation + Flux pairs: C7H14O(2126), C7H15O(1245); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H14O(2586) <=> C5H10O(953) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3078; RMG #50376 + Template reaction: Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2CHO(44) + C5H11O-1(574) <=> CH3CHO(39) + C5H10O(953) + note: |- + Reaction index: Chemkin #3079; RMG #50397 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: PC4H9O2(330) + C5H11O-1(574) <=> PC4H9O2H(331) + C5H10O(953) + note: |- + Reaction index: Chemkin #3080; RMG #50450 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C4H8OOH1-3(363) + C5H11O-1(574) <=> PC4H9O2H(331) + C5H10O(953) + note: |- + Reaction index: Chemkin #3081; RMG #50454 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C4H8OOH1-4(364) + C5H11O-1(574) <=> PC4H9O2H(331) + C5H10O(953) + note: |- + Reaction index: Chemkin #3082; RMG #50458 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C[CH]CC[O](996) + C5H11O-1(574) <=> PC4H9O(360) + C5H10O(953) + note: |- + Reaction index: Chemkin #3083; RMG #50460 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H14O(2330) <=> C5H10O(953) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3084; RMG #50493 + Template reaction: Disproportionation + Flux pairs: C7H14O(2330), C7H15O(1254); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H15O2(1283) <=> C5H10O(953) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3085; RMG #65910 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H15O2(1633) <=> C5H10O(953) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3086; RMG #65913 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H14O(2673) <=> C5H10O(953) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #3087; RMG #73710 + Template reaction: Disproportionation + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + CCCCCCO[O](909) <=> C5H10O(953) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3088; RMG #74663 + Template reaction: Disproportionation + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H14O(2673) <=> C5H10O(953) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3089; RMG #76097 + Template reaction: Disproportionation + Flux pairs: C7H14O(2673), C7H15O(3066); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C7H14O(1601) <=> C5H10O(953) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3090; RMG #77163 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H15O(1292); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C7H14O(2885) <=> C5H10O(953) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3091; RMG #77164 + Template reaction: Disproportionation + Flux pairs: C7H14O(2885), C7H15O(1292); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C5H11O-1(574) + C5H11O2-1(577) <=> C5H10O(953) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3092; RMG #83192 + Template reaction: Disproportionation + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C5H11O-1(574) + C5H10OOH1-3(584) <=> C5H10O(953) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3093; RMG #83193 + Template reaction: Disproportionation + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C5H11O-1(574) + C5H10OOH1-4(585) <=> C5H10O(953) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3094; RMG #83195 + Template reaction: Disproportionation + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH3OO(27) + C5H11O-1(574) <=> CH3OOH(34) + C5H10O(953) + note: |- + Reaction index: Chemkin #3095; RMG #83478 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH2OOH(35) + C5H11O-1(574) <=> CH3OOH(34) + C5H10O(953) + note: |- + Reaction index: Chemkin #3096; RMG #83479 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- Troe: + A: 0.62 + T1: 1180.0 + T2: 1.0e+30 + T3: 73.0 + equation: CH3(17) + CH3(17) (+M) <=> C2H6(38) (+M) + high-P-rate-constant: + A: 950000000000000.0 + Ea: 0.179 + b: -0.538 + low-P-rate-constant: + A: 1.269e+41 + Ea: 2.762 + b: -7.0 + note: |- + Reaction index: Chemkin #3097; RMG #225 + Library reaction: NOx2018 + Flux pairs: CH3(17), C2H6(38); CH3(17), C2H6(38); + Reaction library: 'NOx2018' + type: falloff +- duplicate: true + equation: H(3) + C2H6(38) <=> H2(4) + C2H5(29) + note: |- + Reaction index: Chemkin #3098; RMG #226 + Library reaction: NOx2018 + rate-constant: + A: 7400.0 + Ea: 5.34 + b: 3.1 +- duplicate: true + equation: H(3) + C2H6(38) <=> H2(4) + C2H5(29) + note: |- + Reaction index: Chemkin #3099; RMG #226 + Library reaction: NOx2018 + rate-constant: + A: 330000000000000.0 + Ea: 13.667 + b: 0.0 +- equation: O(7) + C2H6(38) <=> OH(6) + C2H5(29) + note: |- + Reaction index: Chemkin #3100; RMG #227 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); O(7), OH(6); + rate-constant: + A: 180000.0 + Ea: 5.8 + b: 2.8 +- equation: OH(6) + C2H6(38) <=> H2O(8) + C2H5(29) + note: |- + Reaction index: Chemkin #3101; RMG #228 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); OH(6), H2O(8); + rate-constant: + A: 1600000.0 + Ea: 0.741 + b: 2.224 +- equation: HO2(9) + C2H6(38) <=> H2O2(10) + C2H5(29) + note: |- + Reaction index: Chemkin #3102; RMG #229 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); HO2(9), H2O2(10); + rate-constant: + A: 87000.0 + Ea: 18.9 + b: 2.65 +- equation: O2(2) + C2H6(38) <=> HO2(9) + C2H5(29) + note: |- + Reaction index: Chemkin #3103; RMG #230 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); O2(2), HO2(9); + rate-constant: + A: 29000000.0 + Ea: 49.548 + b: 1.9 +- equation: CH3(17) + C2H6(38) <=> CH4(18) + C2H5(29) + note: |- + Reaction index: Chemkin #3104; RMG #231 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); CH3(17), CH4(18); + rate-constant: + A: 35.0 + Ea: 10.384 + b: 3.44 +- equation: CH3OO(27) + C2H6(38) <=> CH3OOH(34) + C2H5(29) + note: |- + Reaction index: Chemkin #3105; RMG #233 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); CH3OO(27), CH3OOH(34); + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- Troe: + A: 0.8422 + T1: 2220.0 + T2: 6880.0 + T3: 125.0 + efficiencies: + Ar: 0.7 + C2H6(38): 3.0 + CH4(18): 2.0 + CO(12): 1.5 + CO2(13): 2.0 + H2(4): 2.0 + H2O(8): 6.0 + N2: 1.0 + equation: H(3) + C2H5(29) (+M) <=> C2H6(38) (+M) + high-P-rate-constant: + A: 5.2e+17 + Ea: 1.58 + b: -0.99 + low-P-rate-constant: + A: 1.99e+41 + Ea: 6.685 + b: -7.08 + note: |- + Reaction index: Chemkin #3106; RMG #235 + Library reaction: NOx2018 + Flux pairs: H(3), C2H6(38); C2H5(29), C2H6(38); + Reaction library: 'NOx2018' + type: falloff +- equation: C2H5(29) + C2H5(29) <=> C2H4(22) + C2H6(38) + note: |- + Reaction index: Chemkin #3107; RMG #251 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H6(38); C2H5(29), C2H4(22); + rate-constant: + A: 1500000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C2H6(38) <=> C2H5(29) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #3108; RMG #532 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); C2H6(38), C2H5(29); + rate-constant: + A: 8.6 + Ea: 17.2 + b: 3.76 +- equation: C2H5(29) + C3H8(243) <=> C2H6(38) + IC3H7(245) + note: |- + Reaction index: Chemkin #3109; RMG #1662 + Library reaction: CurranPentane + Flux pairs: C3H8(243), IC3H7(245); C2H5(29), C2H6(38); + rate-constant: + A: 100000000000.0 + Ea: 10.4 + b: 0.0 +- equation: C2H5(29) + C3H8(243) <=> C2H6(38) + NC3H7(244) + note: |- + Reaction index: Chemkin #3110; RMG #1663 + Library reaction: CurranPentane + Flux pairs: C3H8(243), NC3H7(244); C2H5(29), C2H6(38); + rate-constant: + A: 100000000000.0 + Ea: 10.4 + b: 0.0 +- equation: C2H5(29) + C3H6(247) <=> C2H6(38) + C3H5-A(246) + note: |- + Reaction index: Chemkin #3111; RMG #1813 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C3H5-A(246); C2H5(29), C2H6(38); + rate-constant: + A: 100000000000.0 + Ea: 9.8 + b: 0.0 +- equation: C2H6(38) + NC3H7O2(248) <=> C2H5(29) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3112; RMG #2057 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); C2H6(38), C2H5(29); + rate-constant: + A: 17000000000000.0 + Ea: 20.46 + b: 0.0 +- equation: C2H5(29) + C4H71-3(336) <=> C2H6(38) + BD(149) + note: |- + Reaction index: Chemkin #3113; RMG #2204 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), BD(149); C2H5(29), C2H6(38); + rate-constant: + A: 3980000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H6(38) + PC4H9O2(330) <=> C2H5(29) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3114; RMG #2379 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); C2H6(38), C2H5(29); + rate-constant: + A: 17000000000000.0 + Ea: 20.46 + b: 0.0 +- duplicate: true + equation: H(3) + C2H6(38) <=> H2(4) + C2H5(29) + note: |- + Reaction index: Chemkin #3115; RMG #4274 + Library reaction: NOx2018 + rate-constant: + A: 7400.0 + Ea: 5.34 + b: 3.1 +- duplicate: true + equation: H(3) + C2H6(38) <=> H2(4) + C2H5(29) + note: |- + Reaction index: Chemkin #3116; RMG #4274 + Library reaction: NOx2018 + rate-constant: + A: 330000000000000.0 + Ea: 13.667 + b: 0.0 +- equation: C2H5(29) + n-heptane(1) <=> C2H6(38) + CC[CH]CCCC(871) + note: |- + Reaction index: Chemkin #3117; RMG #4677 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); n-heptane(1), CC[CH]CCCC(871); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + n-heptane(1) <=> C2H6(38) + CCC[CH]CCC(872) + note: |- + Reaction index: Chemkin #3118; RMG #4678 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); n-heptane(1), CCC[CH]CCC(872); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + n-heptane(1) <=> C2H6(38) + C[CH]CCCCC(874) + note: |- + Reaction index: Chemkin #3119; RMG #4679 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); n-heptane(1), C[CH]CCCCC(874); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + n-heptane(1) <=> C2H6(38) + [CH2]CCCCCC(875) + note: |- + Reaction index: Chemkin #3120; RMG #4680 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); n-heptane(1), [CH2]CCCCCC(875); + Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00552 + Ea: 9.2 + b: 4.34 +- equation: C2H5(29) + PC4H9(328) <=> C2H6(38) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3121; RMG #4683 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + NC3H7(244) <=> C2H6(38) + C3H6(247) + note: |- + Reaction index: Chemkin #3122; RMG #4690 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); C2H5(29), C2H6(38); + Matched reaction 21 C3H7-2 + C2H5-2 <=> C2H6 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-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] + family: Disproportionation + rate-constant: + A: 2900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C5H11-1(562) <=> C2H6(38) + C5H10-1(565) + note: |- + Reaction index: Chemkin #3123; RMG #4695 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + [CH2]CCCCC(873) <=> C2H6(38) + C6H12(898) + note: |- + Reaction index: Chemkin #3124; RMG #4799 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: CH2(19) + C2H6(38) <=> CH3(17) + C2H5(29) + note: |- + Reaction index: Chemkin #3125; RMG #4840 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); CH2(19), CH3(17); + Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 115724500000.0 + Ea: 12.427 + b: 0.933 +- equation: C2H5(29) + C[CH]CCCC(904) <=> C2H6(38) + C6H12(898) + note: |- + Reaction index: Chemkin #3126; RMG #4944 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); C2H5(29), C2H6(38); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C5H11-2(563) <=> C2H6(38) + C5H10-1(565) + note: |- + Reaction index: Chemkin #3127; RMG #5572 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); C2H5(29), C2H6(38); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + SC4H9(329) <=> C2H6(38) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3128; RMG #6819 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + SC4H9(329) <=> C2H6(38) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3129; RMG #6820 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); C2H5(29), C2H6(38); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H6(38) + C4H71-3(336) <=> C2H5(29) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3130; RMG #7043 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C4H71-3(336), C4H8-1(334); + Matched reaction 871 C4H7-4 + C2H6 <=> C4H8-4 + C2H5 in H_Abstraction/training + This reaction matched rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs\H3] + family: H_Abstraction + rate-constant: + A: 0.054 + Ea: 21.3 + b: 4.34 +- equation: C2H6(38) + C4H71-4(337) <=> C2H5(29) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3131; RMG #7044 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C4H71-4(337), C4H8-1(334); + 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 + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H5(29) + IC3H7(245) <=> C2H6(38) + C3H6(247) + note: |- + Reaction index: Chemkin #3132; RMG #7551 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); C2H5(29), C2H6(38); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H6(38) + C4H71-3(336) <=> C2H5(29) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3133; RMG #8468 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C4H71-3(336), C4H8-2(335); + From training reaction 870 used for C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0876 + Ea: 19.7 + b: 4.34 +- equation: C2H5(29) + C[CH]CCCCC(874) <=> C2H6(38) + C7H14(1101) + note: |- + Reaction index: Chemkin #3134; RMG #9566 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + C[CH]CCCCC(874) <=> C2H6(38) + C7H14(1099) + note: |- + Reaction index: Chemkin #3135; RMG #9567 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); C2H5(29), C2H6(38); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + CC[CH]CCCC(871) <=> C2H6(38) + C7H14(1160) + note: |- + Reaction index: Chemkin #3136; RMG #9958 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + CC[CH]CCCC(871) <=> C2H6(38) + C7H14(1101) + note: |- + Reaction index: Chemkin #3137; RMG #9959 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + CCC[CH]CCC(872) <=> C2H6(38) + C7H14(1160) + note: |- + Reaction index: Chemkin #3138; RMG #11320 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 7883400000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + [CH2]CCCCCC(875) <=> C2H6(38) + C7H14(1099) + note: |- + Reaction index: Chemkin #3139; RMG #11656 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + C7H15O2(1558) <=> C2H6(38) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #3140; RMG #17083 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H6(38) + C7H15O2(1247) <=> C2H5(29) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3141; RMG #18830 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C7H15O2(1247), C7H16O2(1246); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + C7H16O2(1246) <=> C2H6(38) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #3142; RMG #18833 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1246), C7H15O2(1445); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + NC3H7O2H(249) <=> C2H6(38) + C3H6OOH1-2(259) + note: |- + Reaction index: Chemkin #3143; RMG #23054 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); NC3H7O2H(249), C3H6OOH1-2(259); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H6(38) + C3H6OOH1-3(260) <=> C2H5(29) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3144; RMG #23056 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C3H6OOH1-3(260), NC3H7O2H(249); + 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 + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H5(29) + NC3H7O(325) <=> C2H6(38) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3145; RMG #23329 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C2H6(38) + C7H15O2(1256) <=> C2H5(29) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3146; RMG #30261 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C7H15O2(1256), C7H16O2(1255); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + C7H16O2(1255) <=> C2H6(38) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3147; RMG #30264 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1255), C7H15O2(1463); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H16O2(1255) <=> C2H6(38) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #3148; RMG #30266 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1255), C7H15O2(1465); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H6(38) + C7H15O2(1464) <=> C2H5(29) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3149; RMG #30268 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C7H15O2(1464), C7H16O2(1255); + Estimated using template [C/H3/Cs\H3;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H6(38) + C7H15O2(1294) <=> C2H5(29) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3150; RMG #32421 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C7H15O2(1294), C7H16O2(1293); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + C7H16O2(1293) <=> C2H6(38) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #3151; RMG #32424 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1293), C7H15O2(1558); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C4H71-4(337) <=> C2H6(38) + BD(149) + note: |- + Reaction index: Chemkin #3152; RMG #32850 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + CH3CH2O(40) <=> CH3CHO(39) + C2H6(38) + note: |- + Reaction index: Chemkin #3153; RMG #34797 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C2H5(29) + C7H15O(1245) <=> C2H6(38) + C7H14O(2126) + note: |- + Reaction index: Chemkin #3154; RMG #41316 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1245), C7H14O(2126); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H15O(1245) <=> C2H6(38) + C7H14O(2586) + note: |- + Reaction index: Chemkin #3155; RMG #41317 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1245), C7H14O(2586); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CHO(39) + C2H5(29) <=> CH2CHO(44) + C2H6(38) + note: |- + Reaction index: Chemkin #3156; RMG #42275 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); CH3CHO(39), CH2CHO(44); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs\H3] for rate rule [C/H3/CO;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001192077 + Ea: 5.475 + b: 4.34 +- equation: C2H5(29) + C7H14O(1601) <=> C2H6(38) + C7H13O(2881) + note: |- + Reaction index: Chemkin #3157; RMG #44098 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: C2H5(29) + PC4H9O2H(331) <=> C2H6(38) + C4H8OOH1-3(363) + note: |- + Reaction index: Chemkin #3158; RMG #46070 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); PC4H9O2H(331), C4H8OOH1-3(363); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H6(38) + C4H8OOH1-4(364) <=> C2H5(29) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3159; RMG #46072 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated using template [C/H3/Cs\H3;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H5(29) + PC4H9O(360) <=> C2H6(38) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #3160; RMG #46498 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C2H5(29) + PC4H9O(360) <=> C2H6(38) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #3161; RMG #46501 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); PC4H9O(360), C[CH]CC[O](996); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H15O(1254) <=> C2H6(38) + C7H14O(2330) + note: |- + Reaction index: Chemkin #3162; RMG #48112 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1254), C7H14O(2330); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C2H5(29) <=> OCHO(66) + C2H6(38)' + note: |- + Reaction index: Chemkin #3163; RMG #52863 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C2H5(29) <=> CO2(13) + C2H6(38) + note: |- + Reaction index: Chemkin #3164; RMG #54857 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: C2H6(38) + C7H15O2(1283) <=> C2H5(29) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3165; RMG #65253 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C7H15O2(1283), CCCCCCCOO(1115); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + CCCCCCCOO(1115) <=> C2H6(38) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #3166; RMG #65256 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); CCCCCCCOO(1115), C7H15O2(1633); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- data: + - - -14.12 + - -0.5887 + - -0.1259 + - 0.001545 + - - 13.81 + - 0.5833 + - 0.07446 + - -0.02201 + - - 0.2898 + - 0.0362 + - 0.05017 + - 0.01055 + - - -0.003868 + - -0.03624 + - -0.0002539 + - 0.007123 + - - -0.01392 + - -0.01529 + - -0.0076 + - -0.0001641 + - - -0.00488 + - -0.002245 + - -0.002986 + - -0.001296 + equation: CH2O(15) + C2H4(22) <=> CO(12) + C2H6(38) + note: |- + Reaction index: Chemkin #3167; RMG #71062 + PDep reaction: PDepNetwork #144 + Flux pairs: C2H4(22), C2H6(38); CH2O(15), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -6.624 + - -0.6003 + - -0.1233 + - 0.005738 + - - 12.08 + - 1.126 + - -0.06321 + - -0.01685 + - - -0.265 + - 0.3443 + - 0.04085 + - -0.007476 + - - -0.1879 + - 0.02689 + - 0.02314 + - 0.003855 + - - -0.05094 + - -0.02177 + - 0.0001366 + - 0.002116 + - - -0.004846 + - -0.01146 + - -0.002669 + - -0.000431 + equation: C3H6O1-2(262) <=> CO(12) + C2H6(38) + note: |- + Reaction index: Chemkin #3168; RMG #71068 + PDep reaction: PDepNetwork #238 + Flux pairs: C3H6O1-2(262), CO(12); C3H6O1-2(262), C2H6(38); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.814 + - -0.9893 + - -0.07558 + - 0.002857 + - - 2.242 + - 0.6591 + - -0.04331 + - -0.01251 + - - 0.123 + - 0.2059 + - 0.03347 + - -0.008824 + - - -0.05066 + - 0.01038 + - 0.02573 + - 0.001882 + - - -0.02798 + - -0.02122 + - 0.005004 + - 0.003179 + - - -0.009623 + - -0.01191 + - -0.001977 + - 0.0009098 + equation: CH3(17) + CH2CHO(44) <=> CO(12) + C2H6(38) + note: |- + Reaction index: Chemkin #3169; RMG #71074 + PDep reaction: PDepNetwork #898 + Flux pairs: CH2CHO(44), C2H6(38); CH3(17), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -7.461 + - 0.2596 + - -0.04637 + - 0.002358 + - - 13.53 + - 0.4093 + - -0.05788 + - -0.001958 + - - -0.2408 + - 0.2139 + - -0.009871 + - -0.006051 + - - -0.1283 + - 0.07323 + - 0.009646 + - -0.003123 + - - -0.05205 + - 0.01178 + - 0.008019 + - 0.0002358 + - - -0.01667 + - -0.00405 + - 0.002548 + - 0.001012 + equation: C2H5CHO(228) <=> CO(12) + C2H6(38) + note: |- + Reaction index: Chemkin #3170; RMG #72520 + PDep reaction: PDepNetwork #1217 + Flux pairs: C2H5CHO(228), CO(12); C2H5CHO(228), C2H6(38); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C2H5(29) + CCCCCCC[O](1296) <=> C2H6(38) + C7H14O(2673) + note: |- + Reaction index: Chemkin #3171; RMG #72710 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); CCCCCCC[O](1296), C7H14O(2673); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H6(38) + CCCCCCO[O](909) <=> C2H5(29) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3172; RMG #74054 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); CCCCCCO[O](909), CCCCCCOO(908); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + C7H15O(3066) <=> C2H6(38) + C7H14O(2673) + note: |- + Reaction index: Chemkin #3173; RMG #75006 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(3066), C7H14O(2673); + From training reaction 389 used for O/H/NonDeC;C_rad/H2/Cs\H3 + Exact match found for rate rule [O/H/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 14.4 + Ea: 8.94 + b: 3.1 +- equation: C2H5(29) + C7H15O(1292) <=> C2H6(38) + C7H14O(1601) + note: |- + Reaction index: Chemkin #3174; RMG #76495 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1292), C7H14O(1601); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H15O(1292) <=> C2H6(38) + C7H14O(2885) + note: |- + Reaction index: Chemkin #3175; RMG #76496 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1292), C7H14O(2885); + Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.00552 + Ea: 9.2 + b: 4.34 +- equation: C2H6(38) + C5H11O2-1(577) <=> C2H5(29) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3176; RMG #82785 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); C5H11O2-1(577), C5H11O2H-1(578); + From training reaction 216 used for C/H3/Cs\H3;OOC + Exact match found for rate rule [C/H3/Cs\H3;OOC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 19.0 + Ea: 17.1 + b: 3.64 +- equation: C2H5(29) + C5H11O2H-1(578) <=> C2H6(38) + C5H10OOH1-3(584) + note: |- + Reaction index: Chemkin #3177; RMG #82786 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C5H11O2H-1(578), C5H10OOH1-3(584); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C5H11O2H-1(578) <=> C2H6(38) + C5H10OOH1-4(585) + note: |- + Reaction index: Chemkin #3178; RMG #82788 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C5H11O2H-1(578), C5H10OOH1-4(585); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3OOH(34) + C2H5(29) <=> CH2OOH(35) + C2H6(38) + note: |- + Reaction index: Chemkin #3179; RMG #83405 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); CH3OOH(34), CH2OOH(35); + Estimated using template [C_pri;C_rad/H2/Cs\H3] for rate rule [C/H3/O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001291012 + Ea: 7.025 + b: 4.34 +- equation: CH3O(25) + C2H5(29) <=> CH2O(15) + C2H6(38) + note: |- + Reaction index: Chemkin #3180; RMG #84050 + Template reaction: Disproportionation + Flux pairs: CH3O(25), CH2O(15); C2H5(29), C2H6(38); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C2H5(29) + C5H11O-1(574) <=> C2H6(38) + C5H10O(953) + note: |- + Reaction index: Chemkin #3181; RMG #93675 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C7H15O2(1444) <=> C7H15O2(1247) + note: |- + Reaction index: Chemkin #3182; RMG #13688 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1444), C7H15O2(1247); + Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;O_H_out] + Euclidian distance = 1.0 + family: intra_H_migration + rate-constant: + A: 0.03784917 + Ea: 6.425 + b: 3.26 +- equation: H(3) + C7H15O2(1444) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #3183; RMG #18766 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1444), C7H16O2(1246); H(3), C7H16O2(1246); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1246) <=> H2(4) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3184; RMG #18774 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1246), C7H15O2(1444); + Estimated using average of templates [C/H2/NonDeC;H_rad] + [C/H2/Cs/Cs\Cs|O;Y_rad] for rate rule [C/H2/Cs/Cs\Cs|O;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 40.73635 + Ea: 1.129 + b: 3.56 +- equation: OH(6) + C7H16O2(1246) <=> H2O(8) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3185; RMG #18781 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;O_pri_rad] for rate rule [C/H2/Cs/Cs\Cs|O;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H16O2(1246) <=> OH(6) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3186; RMG #18788 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1246), C7H15O2(1444); + From training reaction 784 used for C/H2/Cs/Cs\Cs|O;O_atom_triplet + Exact match found for rate rule [C/H2/Cs/Cs\Cs|O;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 169.0 + Ea: 13.72 + b: 3.43 +- equation: H2O2(10) + C7H15O2(1444) <=> HO2(9) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3187; RMG #18795 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H15O2(1444) <=> O2(2) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3188; RMG #18802 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1444), C7H16O2(1246); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3189; RMG #18818 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H16O2(1246) <=> C2H6(38) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3190; RMG #18834 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H16O2(1246) <=> CH4(18) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3191; RMG #18850 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_methyl] for rate rule [C/H2/Cs/Cs\Cs|O;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H15O2(1444) <=> C2H4(22) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3192; RMG #18865 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H15O2(1444) <=> NC3H7O2(248) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3193; RMG #18873 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H15O2(1444) <=> PC4H9O2(330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3194; RMG #18881 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1444) <=> C5H11O2-1(577) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3195; RMG #18889 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H15O2(1444) <=> CH3CH2OO(41) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3196; RMG #18897 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3197; RMG #18921 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O2(1444) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3198; RMG #18928 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H15O2(1444) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3199; RMG #18935 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H15O2(1444) <=> C5H10OOH1-3(584) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3200; RMG #18943 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1444), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCOO(908) + C7H15O2(1444) <=> CCCCCCO[O](909) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3201; RMG #18951 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1444) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3202; RMG #18966 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1444) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3203; RMG #18973 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3204; RMG #18981 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3205; RMG #18989 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H15O2(1444) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3206; RMG #19004 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H15O2(1444) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3207; RMG #19011 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1444) <=> C4H8-2(335) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3208; RMG #19018 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H15O2(1444) <=> C6H12(898) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3209; RMG #19033 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H15O2(1444) <=> C6H12(898) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3210; RMG #19040 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1444) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3211; RMG #19047 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1444) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3212; RMG #19054 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H15O2(1444) <=> C5H10OOH1-4(585) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3213; RMG #19062 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1444) <=> C7H14(1099) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3214; RMG #19069 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1444) <=> C7H14(1099) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3215; RMG #19076 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1444) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3216; RMG #19083 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1246) <=> C7H15O2(1444) + n-heptane(1)' + note: |- + Reaction index: Chemkin #3217; RMG #19090 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3218; RMG #19106 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3O(25) + C7H15O2(1444) <=> CH2O(15) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3219; RMG #19122 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C7H15O2(1444) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3220; RMG #19129 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1444) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3221; RMG #19137 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + C7H15O2(1444) <=> CH3OO(27) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3222; RMG #19153 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: C7H15O2(1444) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3223; RMG #19161 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1444) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3224; RMG #19177 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1444), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1444) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3225; RMG #19193 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H15O2(1444) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3226; RMG #20103 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1444) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3227; RMG #20104 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3228; RMG #20623 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1444) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3229; RMG #21623 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1444) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3230; RMG #21624 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H15O2(1444) <=> C3H5-A(246) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3231; RMG #22621 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O(360) + C7H15O2(1444) <=> C[CH]CC[O](996) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3232; RMG #24524 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1444) <=> C7H15O2(1445) + note: |- + Reaction index: Chemkin #3233; RMG #27033 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1444), C7H15O2(1445); + Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: C7H15O2(1444) + C7H16O2(1246) <=> C7H15O2(1445) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3234; RMG #27697 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H15O2(1444) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3235; RMG #29552 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1444) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3236; RMG #29566 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H15O2(1444), C7H16O2(1246); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H15O2(1444) + C7H16O2(1255) <=> C7H15O2(1465) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3237; RMG #31497 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H16O2(1246) <=> CH3(17) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3238; RMG #32237 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H16O2(1246), C7H15O2(1444); + Estimated using average of templates [C/H2/NonDeC;CH2_triplet] + [C/H2/Cs/Cs\Cs|O;Y_1centerbirad] for rate rule [C/H2/Cs/Cs\Cs|O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 15.97467 + Ea: 10.595 + b: 3.445 +- equation: C4H71-4(337) + C7H16O2(1246) <=> C4H8-1(334) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3239; RMG #33729 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O(1254) + C7H15O2(1444) <=> C7H14O(2330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3240; RMG #35979 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1444) <=> C7H14O(2126) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3241; RMG #36873 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2OOH(35) + C7H16O2(1246) <=> CH3OOH(34) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3242; RMG #37521 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/O] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: C7H15O2(1444) + CCCCCCCOO(1115) <=> C7H15O2(1633) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3243; RMG #39176 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1464) + C7H16O2(1246) <=> C7H15O2(1444) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3244; RMG #40246 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + C7H15O2(1444) <=> CH3CHO(39) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3245; RMG #42873 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H15O2(1444) <=> OH(6) + C7H14O(1597) + note: |- + Reaction index: Chemkin #3246; RMG #43337 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1444), OH(6); C7H15O2(1444), C7H14O(1597); + From training reaction 9 used for R3OO_SS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R3OO_SS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 204000000000.0 + Ea: 18.13 + b: 0.0 +- equation: C7H15O(1292) + C7H15O2(1444) <=> C7H14O(1601) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3247; RMG #44632 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: OH(6) + C7H14O(2586) <=> C7H15O2(1444) + note: |- + Reaction index: Chemkin #3248; RMG #45049 + Template reaction: R_Recombination + Flux pairs: C7H14O(2586), C7H15O2(1444); OH(6), C7H15O2(1444); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O(1245) + C7H15O2(1444) <=> C7H14O(2586) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3249; RMG #45618 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2586); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O-1(574) + C7H15O2(1444) <=> C5H10O(953) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3250; RMG #49943 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2673) + C7H16O2(1246) <=> C7H15O(3066) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3251; RMG #51174 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;O_rad/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;O_rad/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: CCCCCCC[O](1296) + C7H15O2(1444) <=> C7H14O(2673) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3252; RMG #51175 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H15O2(1444), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + C7H16O2(1246) <=> C7H15O(1292) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3253; RMG #52233 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1246), C7H15O2(1444); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H15O2(1444) <=> OCHO(66) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3254; RMG #55612 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1444) <=> CO2(13) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3255; RMG #57140 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + C7H15O2(1444) <=> CH2CHO(44) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3256; RMG #60750 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); C7H15O2(1444), C7H16O2(1246); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: C4H71-4(337) + C7H15O2(1444) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3257; RMG #64507 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1444) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3258; RMG #64508 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1444) + C7H15O2(1558) <=> C7H14O2(1598) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3259; RMG #67983 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H16O2(1246); C7H15O2(1444), C7H14O2(1598); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7O(325) + C7H15O2(1444) <=> C2H5CHO(228) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3260; RMG #71774 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); NC3H7O(325), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1444) <=> NC3H7CHO(408) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3261; RMG #78288 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); PC4H9O(360), NC3H7CHO(408); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(1601) + C7H15O2(1444) <=> C7H13O(2881) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3262; RMG #87350 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1444) + C7H16O2(1255) <=> C7H15O2(1463) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3263; RMG #92574 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1463); C7H15O2(1444), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- data: + - - 8.608 + - 2.368 + - -0.0765 + - 0.0008993 + - - -2.005 + - 0.5231 + - 0.04173 + - -0.005489 + - - -0.6662 + - 0.04769 + - 0.01704 + - 0.002197 + - - -0.1663 + - -0.01385 + - -8.59e-05 + - 0.0003713 + - - -0.02073 + - -0.007558 + - -0.0009498 + - -0.0001008 + - - 0.008343 + - -0.002398 + - -0.0003381 + - -8.013e-06 + equation: C3H6O(1009) <=> C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3264; RMG #98610 + PDep reaction: PDepNetwork #1477 + Flux pairs: C3H6O(1009), C3H6O1-2(262); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.2 + - -4.501e-06 + - -2.758e-06 + - -1.294e-06 + - - 15.41 + - 2.053e-06 + - 1.258e-06 + - 5.902e-07 + - - 0.01857 + - 2.506e-08 + - 1.536e-08 + - 7.207e-09 + - - -0.002236 + - 1.256e-08 + - 7.699e-09 + - 3.611e-09 + - - -0.001174 + - 3.086e-09 + - 1.892e-09 + - 8.874e-10 + - - -2.215e-05 + - 1.109e-09 + - 6.798e-10 + - 3.189e-10 + equation: O2(2) + C3H6O1-2(262) <=> O2(2) + C3H6O(1009) + note: |- + Reaction index: Chemkin #3265; RMG #22966 + PDep reaction: PDepNetwork #243 + Flux pairs: C3H6O1-2(262), C3H6O(1009); O2(2), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.65 + - -0.003191 + - -0.00195 + - -0.0009104 + - - -0.3963 + - -0.001456 + - -0.0008887 + - -0.0004135 + - - -0.2164 + - 0.001281 + - 0.0007822 + - 0.0003643 + - - -0.04585 + - 0.0009782 + - 0.000596 + - 0.0002766 + - - 0.01269 + - 0.0001565 + - 9.51e-05 + - 4.392e-05 + - - 0.01506 + - -0.0001468 + - -8.927e-05 + - -4.129e-05 + equation: CH2(19) + C3H6O(1009) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #3266; RMG #98633 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), C3H6(247); CH2(19), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.055 + - 1.497 + - -0.002096 + - -0.0009779 + - - 0.129 + - -0.001844 + - -0.001125 + - -0.0005231 + - - -0.2667 + - 0.001111 + - 0.0006782 + - 0.0003159 + - - -0.07253 + - 0.0009811 + - 0.0005976 + - 0.0002772 + - - 0.01258 + - 0.0002117 + - 0.0001285 + - 5.929e-05 + - - 0.028 + - -0.0001128 + - -6.862e-05 + - -3.177e-05 + equation: CH2(19) + C3H6O(1009) <=> C4H8O1-3(358) + note: |- + Reaction index: Chemkin #3267; RMG #98629 + PDep reaction: PDepNetwork #1499 + Flux pairs: CH2(19), C4H8O1-3(358); C3H6O(1009), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.06 + - 1.497 + - -0.001959 + - -0.0009143 + - - 0.3599 + - -0.001478 + - -0.0009016 + - -0.0004195 + - - -0.1821 + - 0.001247 + - 0.0007613 + - 0.0003546 + - - -0.08719 + - 0.0009465 + - 0.0005767 + - 0.0002677 + - - -0.0157 + - 0.0001425 + - 8.657e-05 + - 3.995e-05 + - - 0.002647 + - -0.0001441 + - -8.766e-05 + - -4.056e-05 + equation: CH2(19) + C3H6O(1009) <=> C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #3268; RMG #98630 + PDep reaction: PDepNetwork #1499 + Flux pairs: CH2(19), C[CH]CC[O](996); C3H6O(1009), C[CH]CC[O](996); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.055 + - 1.497 + - -0.001917 + - -0.0008947 + - - 0.5499 + - -0.001522 + - -0.0009289 + - -0.0004323 + - - -0.1527 + - 0.001253 + - 0.0007648 + - 0.0003562 + - - -0.08924 + - 0.0009473 + - 0.0005772 + - 0.0002679 + - - -0.01635 + - 0.0001411 + - 8.57e-05 + - 3.955e-05 + - - 0.002669 + - -0.0001446 + - -8.796e-05 + - -4.07e-05 + equation: CH2(19) + C3H6O(1009) <=> C4H8O(1487) + note: |- + Reaction index: Chemkin #3269; RMG #98628 + PDep reaction: PDepNetwork #1499 + Flux pairs: CH2(19), C4H8O(1487); C3H6O(1009), C4H8O(1487); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H6O(1009) + C4H8-1(334) <=> C7H14O(2126) + note: |- + Reaction index: Chemkin #3270; RMG #36243 + Template reaction: R_Addition_MultipleBond + Flux pairs: C4H8-1(334), C7H14O(2126); C3H6O(1009), C7H14O(2126); + From training reaction 2913 used for Cds-HH_Cds-CsH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 7.15 + Ea: 6.26 + b: 2.992 +- equation: C3H6O(1009) + PC4H9(328) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #3271; RMG #41222 + Template reaction: R_Recombination + Flux pairs: C3H6O(1009), C7H15O(1245); PC4H9(328), C7H15O(1245); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- data: + - - 12.74 + - -0.003257 + - -0.001991 + - -0.0009293 + - - -0.5859 + - -0.001567 + - -0.0009561 + - -0.0004448 + - - -0.3462 + - 0.001227 + - 0.0007489 + - 0.0003488 + - - -0.1204 + - 0.0009735 + - 0.0005931 + - 0.0002752 + - - -0.01865 + - 0.0001738 + - 0.0001056 + - 4.875e-05 + - - 0.006262 + - -0.0001299 + - -7.897e-05 + - -3.653e-05 + equation: CH2(19) + C3H6O(1009) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3272; RMG #98632 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), CH3CHO(39); CH2(19), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -24.58 + - -1.143e-05 + - -7.006e-06 + - -3.287e-06 + - - 18.6 + - -1.096e-06 + - -6.716e-07 + - -3.151e-07 + - - 0.1861 + - -3.997e-07 + - -2.45e-07 + - -1.149e-07 + - - 0.02102 + - -1.353e-07 + - -8.293e-08 + - -3.89e-08 + - - 0.002341 + - -4.257e-08 + - -2.609e-08 + - -1.224e-08 + - - 0.000103 + - -1.222e-08 + - -7.492e-09 + - -3.514e-09 + equation: CO2(13) + C3H6(247) <=> CO(12) + C3H6O(1009) + note: |- + Reaction index: Chemkin #3273; RMG #59274 + PDep reaction: PDepNetwork #655 + Flux pairs: C3H6(247), C3H6O(1009); CO2(13), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.304 + - -0.004556 + - -0.002785 + - -0.001301 + - - 1.084 + - -0.001557 + - -0.0009484 + - -0.00044 + - - -0.1808 + - 0.0008954 + - 0.0005472 + - 0.0002554 + - - -0.1295 + - 0.0006952 + - 0.0004235 + - 0.0001965 + - - -0.03815 + - 0.0001173 + - 7.136e-05 + - 3.304e-05 + - - -0.01288 + - -0.0001115 + - -6.764e-05 + - -3.115e-05 + equation: CH2(19) + C3H6O(1009) <=> CH2CHO(44) + C2H5(29) + note: |- + Reaction index: Chemkin #3274; RMG #98635 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), CH2CHO(44); CH2(19), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.614 + - -0.004374 + - -0.002675 + - -0.001249 + - - 1.694 + - -0.001319 + - -0.0008035 + - -0.0003727 + - - -0.07463 + - 0.001001 + - 0.0006116 + - 0.0002852 + - - -0.1106 + - 0.0007148 + - 0.0004355 + - 0.0002021 + - - -0.03408 + - 0.000106 + - 6.446e-05 + - 2.982e-05 + - - -0.0122 + - -0.0001186 + - -7.201e-05 + - -3.32e-05 + equation: CH2(19) + C3H6O(1009) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #3275; RMG #98634 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), C3H8(243); CH2(19), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 7.635 + - 1.495 + - -0.003074 + - -0.001434 + - - 0.7148 + - -0.002177 + - -0.001326 + - -0.0006146 + - - -0.06119 + - 0.0006096 + - 0.0003736 + - 0.0001752 + - - -0.02742 + - 0.000628 + - 0.0003829 + - 0.0001779 + - - -0.02108 + - 0.0001358 + - 8.283e-05 + - 3.85e-05 + - - -0.0224 + - -9.597e-05 + - -5.805e-05 + - -2.658e-05 + equation: CH2(19) + C3H6O(1009) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #3276; RMG #98631 + PDep reaction: PDepNetwork #1499 + Flux pairs: CH2(19), NC3H7CHO(408); C3H6O(1009), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H6(247) + C3H6O(1009) <=> C6H12O(2550) + note: |- + Reaction index: Chemkin #3277; RMG #84783 + Template reaction: R_Addition_MultipleBond + Flux pairs: C3H6(247), C6H12O(2550); C3H6O(1009), C6H12O(2550); + From training reaction 2911 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 5.808 + Ea: 6.156 + b: 2.985 +- data: + - - -36.94 + - -4.964e-06 + - -3.042e-06 + - -1.427e-06 + - - 27.98 + - 2.286e-06 + - 1.401e-06 + - 6.573e-07 + - - 0.2131 + - 2.32e-08 + - 1.422e-08 + - 6.673e-09 + - - 0.05153 + - 1.385e-08 + - 8.487e-09 + - 3.981e-09 + - - 0.01249 + - 3.254e-09 + - 1.994e-09 + - 9.355e-10 + - - 0.002654 + - 1.196e-09 + - 7.328e-10 + - 3.438e-10 + equation: CH2O(15) + CH3CHO(39) <=> O(7) + C3H6O(1009) + note: |- + Reaction index: Chemkin #3278; RMG #95020 + PDep reaction: PDepNetwork #456 + Flux pairs: CH3CHO(39), C3H6O(1009); CH2O(15), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -3.885 + - -0.5449 + - -0.1818 + - -0.01457 + - - 10.77 + - 0.2785 + - 0.06015 + - -0.01594 + - - 0.1185 + - 0.1194 + - 0.03347 + - -0.002525 + - - 0.005372 + - 0.02652 + - 0.01342 + - 0.002669 + - - -0.02424 + - -0.01838 + - 0.001342 + - 0.003991 + - - -0.01355 + - -0.01414 + - -0.002058 + - 0.001694 + equation: HO2(9) + C3H6O1-2(262) <=> HO2(9) + C3H6O(1009) + note: |- + Reaction index: Chemkin #3279; RMG #96993 + PDep reaction: PDepNetwork #241 + Flux pairs: C3H6O1-2(262), C3H6O(1009); HO2(9), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.413 + - 1.5 + - -4.038e-05 + - -1.885e-05 + - - 0.3008 + - 7.634e-05 + - 4.663e-05 + - 2.174e-05 + - - 0.061 + - -9.325e-06 + - -5.652e-06 + - -2.598e-06 + - - 0.01389 + - -5.608e-06 + - -3.442e-06 + - -1.619e-06 + - - 0.003331 + - -4.186e-08 + - -2.968e-08 + - -1.732e-08 + - - 0.000818 + - 5.592e-07 + - 3.43e-07 + - 1.611e-07 + equation: O(7) + C3H6(247) <=> C3H6O(1009) + note: |- + Reaction index: Chemkin #3280; RMG #97139 + PDep reaction: PDepNetwork #83 + Flux pairs: O(7), C3H6O(1009); C3H6(247), C3H6O(1009); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.13 + - -2.296e-05 + - -1.406e-05 + - -6.587e-06 + - - 2.454 + - 2.516e-05 + - 1.541e-05 + - 7.214e-06 + - - 0.3101 + - -4.893e-06 + - -2.992e-06 + - -1.397e-06 + - - 0.04986 + - -8.728e-07 + - -5.368e-07 + - -2.533e-07 + - - 0.01032 + - 1.749e-07 + - 1.071e-07 + - 5.022e-08 + - - 0.002563 + - 9.281e-08 + - 5.698e-08 + - 2.681e-08 + equation: O(7) + C3H6(247) <=> CH2(19) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3281; RMG #97141 + PDep reaction: PDepNetwork #83 + Flux pairs: C3H6(247), CH3CHO(39); O(7), CH2(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 7.862 + - -5.392e-05 + - -3.297e-05 + - -1.54e-05 + - - 0.8636 + - 6.39e-05 + - 3.905e-05 + - 1.822e-05 + - - 0.1687 + - -1.077e-05 + - -6.55e-06 + - -3.03e-06 + - - 0.03198 + - -3.742e-06 + - -2.301e-06 + - -1.086e-06 + - - 0.005422 + - 4.225e-07 + - 2.567e-07 + - 1.185e-07 + - - 0.0006112 + - 4.01e-07 + - 2.464e-07 + - 1.161e-07 + equation: O(7) + C3H6(247) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3282; RMG #97142 + PDep reaction: PDepNetwork #83 + Flux pairs: C3H6(247), CH2CHO(44); O(7), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.725 + - 1.499 + - -0.0005238 + - -0.0002451 + - - 1.636 + - 0.001033 + - 0.0006319 + - 0.0002955 + - - -0.2304 + - -0.0001571 + - -9.593e-05 + - -4.47e-05 + - - -0.03886 + - -4.822e-05 + - -2.957e-05 + - -1.388e-05 + - - 0.01259 + - -2.624e-06 + - -1.623e-06 + - -7.736e-07 + - - 0.01575 + - 3.318e-06 + - 2.031e-06 + - 9.502e-07 + equation: CH2(19) + CH3CHO(39) <=> C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3283; RMG #97172 + PDep reaction: PDepNetwork #474 + Flux pairs: CH2(19), C3H6O1-2(262); CH3CHO(39), C3H6O1-2(262); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 1.118 + - 1.5 + - -2.919e-05 + - -1.365e-05 + - - 2.663 + - 5.194e-05 + - 3.176e-05 + - 1.484e-05 + - - 0.08844 + - -4.455e-06 + - -2.705e-06 + - -1.247e-06 + - - 0.02001 + - -3.959e-06 + - -2.428e-06 + - -1.14e-06 + - - 0.00488 + - -3.461e-07 + - -2.139e-07 + - -1.018e-07 + - - 0.001239 + - 3.275e-07 + - 2.007e-07 + - 9.407e-08 + equation: CH2(19) + CH3CHO(39) <=> C3H6O(1009) + note: |- + Reaction index: Chemkin #3284; RMG #97171 + PDep reaction: PDepNetwork #474 + Flux pairs: CH2(19), C3H6O(1009); CH3CHO(39), C3H6O(1009); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 2.607 + - -4.059e-05 + - -2.484e-05 + - -1.162e-05 + - - 3.176 + - 4.53e-05 + - 2.771e-05 + - 1.296e-05 + - - 0.1928 + - -5.834e-06 + - -3.554e-06 + - -1.649e-06 + - - 0.03933 + - -3.002e-06 + - -1.842e-06 + - -8.662e-07 + - - 0.007511 + - 4.054e-08 + - 2.363e-08 + - 1.006e-08 + - - 0.001188 + - 2.832e-07 + - 1.737e-07 + - 8.162e-08 + equation: CH2(19) + CH3CHO(39) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3285; RMG #97174 + PDep reaction: PDepNetwork #474 + Flux pairs: CH3CHO(39), CH2CHO(44); CH2(19), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.238 + - 1.498 + - -0.0008029 + - -0.000266 + - - 1.422 + - 0.001998 + - 0.0009945 + - 0.0002993 + - - -0.01626 + - -0.0003282 + - -0.0001081 + - 1.415e-05 + - - -0.008502 + - -0.0001743 + - -0.0001154 + - -5.772e-05 + - - -0.002763 + - 2.837e-05 + - 1.046e-05 + - -8.916e-07 + - - -0.001156 + - 2.285e-05 + - 1.501e-05 + - 7.631e-06 + equation: C3H6O(1009) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3286; RMG #98605 + PDep reaction: PDepNetwork #1477 + Flux pairs: C3H6O(1009), CH3(17); C3H6O(1009), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.92 + - 0.8709 + - -0.1084 + - -0.007101 + - - -0.3252 + - 0.5124 + - 0.03203 + - -0.01436 + - - -0.08104 + - 0.03058 + - 0.02427 + - 0.00337 + - - -0.01518 + - -0.006707 + - 0.004037 + - 0.001801 + - - -0.01861 + - 0.001946 + - 0.002297 + - 0.0006101 + - - -0.01467 + - 0.001115 + - 0.001491 + - 0.0005526 + equation: O2(2) + C3H5-A(246) <=> C3H5O2(1740) + note: |- + Reaction index: Chemkin #3287; RMG #30157 + PDep reaction: PDepNetwork #227 + Flux pairs: O2(2), C3H5O2(1740); C3H5-A(246), C3H5O2(1740); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O3(5519) <=> C7H15O3(5307) + note: |- + Reaction index: Chemkin #3288; RMG #79335 + Template reaction: intra_H_migration + Flux pairs: C7H15O3(5519), C7H15O3(5307); + Estimated using template [R6H_SSSSS;C_rad_out_1H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeO;O_H_out] + Euclidian distance = 1.4142135623730951 + family: intra_H_migration + rate-constant: + A: 46.1 + Ea: 14.53 + b: 3.21 +- equation: C7H15O3(5516) <=> C7H15O3(5519) + note: |- + Reaction index: Chemkin #3289; RMG #80979 + Template reaction: intra_H_migration + Flux pairs: C7H15O3(5516), C7H15O3(5519); + Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 92.2 + Ea: 14.53 + b: 3.21 +- equation: H(3) + C7H14O3(6606) <=> C7H15O3(5519) + note: |- + Reaction index: Chemkin #3290; RMG #101000 + Template reaction: R_Addition_MultipleBond + Flux pairs: C7H14O3(6606), C7H15O3(5519); H(3), C7H15O3(5519); + From training reaction 2818 used for Od_CO-CsH;HJ + Exact match found for rate rule [Od_CO-CsH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 4000000000.0 + Ea: 8.577 + b: 1.39 +- equation: H(3) + C7H15O3(5519) <=> H2(4) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3291; RMG #101030 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); H(3), H2(4); + Estimated from node Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_1R!H->O_2R!H->C + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C7H15O3(5519) <=> H2O(8) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3292; RMG #101041 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); OH(6), H2O(8); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_N-4CNOS->C + rate-constant: + A: 24100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C7H15O3(5519) <=> OH(6) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3293; RMG #101051 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); O(7), OH(6); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_N-4CNOS->C_2R!H->C + rate-constant: + A: 90400000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C7H15O3(5519) <=> H2O2(10) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3294; RMG #101061 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); HO2(9), H2O2(10); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C + rate-constant: + A: 12100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + C7H15O3(5519) <=> HO2(9) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3295; RMG #101076 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); O2(2), HO2(9); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_N-5R!H-u0 + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11441800000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + C7H15O3(5519) <=> C3H8(243) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3296; RMG #101098 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); NC3H7(244), C3H8(243); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C2H5(29) + C7H15O3(5519) <=> C2H6(38) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3297; RMG #101124 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C2H5(29), C2H6(38); + Estimated from 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 + rate-constant: + A: 2410000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3(17) + C7H15O3(5519) <=> CH4(18) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3298; RMG #101150 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH3(17), CH4(18); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C + rate-constant: + A: 84900000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7O2(248) + C7H15O3(5519) <=> NC3H7O2H(249) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3299; RMG #101185 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: PC4H9O2(330) + C7H15O3(5519) <=> PC4H9O2H(331) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3300; RMG #101197 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2-1(577) + C7H15O3(5519) <=> C5H11O2H-1(578) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3301; RMG #101210 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3CH2OO(41) + C7H15O3(5519) <=> CH3CH2OOH(63) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3302; RMG #101224 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-3(363) + C7H15O3(5519) <=> PC4H9O2H(331) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3303; RMG #101264 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C5H10OOH1-3(584) + C7H15O3(5519) <=> C5H11O2H-1(578) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3304; RMG #101299 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: CCCCCCO[O](909) + C7H15O3(5519) <=> CCCCCCOO(908) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3305; RMG #101314 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H15O3(5519) <=> NC3H7O2H(249) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3306; RMG #101364 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: IC3H7(245) + C7H15O3(5519) <=> C3H8(243) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3307; RMG #101377 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); IC3H7(245), C3H8(243); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C[CH]CCCCC(874) + C7H15O3(5519) <=> C7H14O3(6606) + n-heptane(1) + note: |- + Reaction index: Chemkin #3308; RMG #101475 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: CC[CH]CCCC(871) + C7H15O3(5519) <=> C7H14O3(6606) + n-heptane(1) + note: |- + Reaction index: Chemkin #3309; RMG #101491 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C5H10OOH1-4(585) + C7H15O3(5519) <=> C5H11O2H-1(578) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3310; RMG #101507 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: CCC[CH]CCC(872) + C7H15O3(5519) <=> C7H14O3(6606) + n-heptane(1) + note: |- + Reaction index: Chemkin #3311; RMG #101547 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: '[CH2]CCCCCC(875) + C7H15O3(5519) <=> C7H14O3(6606) + n-heptane(1)' + note: |- + Reaction index: Chemkin #3312; RMG #101560 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H8OOH1-4(364) + C7H15O3(5519) <=> PC4H9O2H(331) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3313; RMG #101596 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1247) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3314; RMG #101629 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1256) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3315; RMG #101645 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH3OO(27) + C7H15O3(5519) <=> CH3OOH(34) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3316; RMG #101680 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH3OO(27), CH3OOH(34); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1294) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3317; RMG #101690 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1558) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3318; RMG #101719 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H15O2(1283) + C7H15O3(5519) <=> C7H14O3(6606) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3319; RMG #101749 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-2(259) + C7H15O3(5519) <=> NC3H7O2H(249) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3320; RMG #101798 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C3H5-A(246) + C7H15O3(5519) <=> C3H6(247) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3321; RMG #101836 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C3H5-A(246), C3H6(247); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 36200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C[CH]CC[O](996) + C7H15O3(5519) <=> PC4H9O(360) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3322; RMG #101888 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H15O2(1445) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3323; RMG #101958 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C4H71-3(336) + C7H15O3(5519) <=> C4H8-1(334) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3324; RMG #101977 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C4H71-3(336), C4H8-1(334); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.342 + b: -0.375 +- equation: C4H71-3(336) + C7H15O3(5519) <=> C4H8-2(335) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3325; RMG #101999 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C4H71-3(336), C4H8-2(335); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1465) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3326; RMG #102036 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: CH2(19) + C7H15O3(5519) <=> CH3(17) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3327; RMG #102056 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH2(19), CH3(17); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C + rate-constant: + A: 1210000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C4H71-4(337) + C7H15O3(5519) <=> C4H8-1(334) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3328; RMG #102070 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C4H71-4(337), C4H8-1(334); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2330) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3329; RMG #102121 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2330), C7H15O(1254); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H14O(2126) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3330; RMG #102142 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2126), C7H15O(1245); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: CH2OOH(35) + C7H15O3(5519) <=> CH3OOH(34) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3331; RMG #102161 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH2OOH(35), CH3OOH(34); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1633) + C7H15O3(5519) <=> C7H14O3(6606) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3332; RMG #102184 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H15O2(1464) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3333; RMG #102201 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1601) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3334; RMG #102269 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(1601), C7H15O(1292); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H14O(2586) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3335; RMG #102290 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2586), C7H15O(1245); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H14O(2673) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3336; RMG #102373 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2673), C7H15O(3066); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2673) + C7H15O3(5519) <=> C7H14O3(6606) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #3337; RMG #102375 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H14O(2885) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3338; RMG #102396 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(2885), C7H15O(1292); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2CHO(44) + C7H15O3(5519) <=> CH3CHO(39) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3339; RMG #102510 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); CH2CHO(44), CH3CHO(39); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1463) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3340; RMG #102923 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1463), C7H16O2(1255); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: C7H15O2(1444) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3341; RMG #102955 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1444), C7H16O2(1246); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: OH(6) + C7H13O2(6671) <=> C7H14O3(6606) + note: |- + Reaction index: Chemkin #3342; RMG #103211 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H14O3(6606); C7H13O2(6671), C7H14O3(6606); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: NC3H7(244) + OC4H6O(478) <=> C7H13O2(6671) + note: |- + Reaction index: Chemkin #3343; RMG #105787 + Template reaction: R_Addition_MultipleBond + Flux pairs: OC4H6O(478), C7H13O2(6671); NC3H7(244), C7H13O2(6671); + Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-CsH_O;CsJ-CsHH] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond + rate-constant: + A: 158800000000.0 + Ea: 6.7 + b: 0.0 +- data: + - - 12.51 + - 0.0881 + - -0.02241 + - 0.001906 + - - -0.3304 + - 0.1506 + - -0.03621 + - 0.002272 + - - -0.1189 + - 0.09373 + - -0.01834 + - -0.0003549 + - - -0.04975 + - 0.0411 + - -0.004262 + - -0.001454 + - - -0.0174 + - 0.01152 + - 0.001144 + - -0.0009256 + - - -0.004898 + - 0.001645 + - 0.001133 + - -0.0001355 + equation: CH2CHO(44) + CH2CHO(44) <=> OC4H6O(478) + note: |- + Reaction index: Chemkin #3344; RMG #108706 + PDep reaction: PDepNetwork #1000 + Flux pairs: CH2CHO(44), OC4H6O(478); CH2CHO(44), OC4H6O(478); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.233 + - -1.1 + - -0.06956 + - 0.002325 + - - 3.374 + - 0.5366 + - -0.06359 + - -0.007264 + - - 0.03283 + - 0.1623 + - 0.009478 + - -0.007638 + - - -0.08428 + - -0.004102 + - 0.01503 + - -0.0001604 + - - -0.008472 + - -0.01728 + - 0.001672 + - 0.001571 + - - 0.01269 + - -0.0005927 + - -0.002023 + - 0.0001004 + equation: CH2CHO(44) + CH2CHO(44) <=> CO(12) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3345; RMG #108707 + PDep reaction: PDepNetwork #1000 + Flux pairs: CH2CHO(44), C2H5CHO(228); CH2CHO(44), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -8.836 + - 0.1751 + - -0.03996 + - 0.003014 + - - 13.7 + - 0.2745 + - -0.05464 + - 0.001138 + - - -0.1087 + - 0.1352 + - -0.01546 + - -0.0034 + - - -0.04618 + - 0.0381 + - 0.003245 + - -0.002522 + - - -0.01143 + - 0.003238 + - 0.003737 + - -0.000228 + - - -0.002461 + - -0.0002531 + - 0.0003932 + - 0.0004645 + equation: OC4H6O(478) <=> CO(12) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3346; RMG #110331 + PDep reaction: PDepNetwork #1571 + Flux pairs: OC4H6O(478), CO(12); OC4H6O(478), C2H5CHO(228); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -10.91 + - -0.01159 + - -0.006806 + - -0.002957 + - - 13.11 + - 0.01252 + - 0.007208 + - 0.00301 + - - 0.1652 + - -0.004681 + - -0.002623 + - -0.001037 + - - 0.03564 + - 0.001461 + - 0.0008061 + - 0.0003089 + - - 0.007417 + - 0.0002552 + - 0.0001718 + - 9.19e-05 + - - 0.001669 + - -3.935e-05 + - -2.244e-05 + - -8.883e-06 + equation: CH2O(15) + CH3CHO(39) <=> CH3O(25) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3347; RMG #110384 + PDep reaction: PDepNetwork #461 + Flux pairs: CH3CHO(39), CH2CHO(44); CH2O(15), CH3O(25); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: OH(6) + C5H10O3(2603) <=> C5H11O4(618) + note: |- + Reaction index: Chemkin #3348; RMG #37143 + Template reaction: R_Recombination + Flux pairs: C5H10O3(2603), C5H11O4(618); OH(6), C5H11O4(618); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- equation: C5H10O3(2603) <=> C5H10O3(643) + note: |- + Reaction index: Chemkin #3349; RMG #40647 + Template reaction: Birad_recombination + Flux pairs: C5H10O3(2603), C5H10O3(643); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- data: + - - -7.591 + - 1.027 + - -0.1509 + - -0.01407 + - - 14.01 + - 0.1371 + - 0.04985 + - 0.001363 + - - -0.2267 + - 0.08736 + - 0.01612 + - -0.002885 + - - -0.04992 + - -0.004679 + - 0.001053 + - 0.001812 + - - -0.003424 + - -0.01168 + - -0.0001088 + - 0.001032 + - - -0.003105 + - -0.0007237 + - 0.0002658 + - 8.736e-05 + equation: C5H10O1-3(594) <=> [CH2][O](1697) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3350; RMG #20691 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), [CH2][O](1697); C5H10O1-3(594), C4H8-1(334); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.65 + - -0.00053 + - -0.0003247 + - -0.0001522 + - - 0.1327 + - -1.342e-05 + - -8.196e-06 + - -3.82e-06 + - - 0.003703 + - -0.0001409 + - -8.63e-05 + - -4.042e-05 + - - -0.002551 + - -6.206e-05 + - -3.8e-05 + - -1.78e-05 + - - -0.000907 + - -1.304e-05 + - -7.981e-06 + - -3.732e-06 + - - -0.0002013 + - -7.112e-07 + - -4.299e-07 + - -1.967e-07 + equation: '[CH2][O](1697) + CH3(17) <=> CH2O(15) + CH3(17)' + note: |- + Reaction index: Chemkin #3351; RMG #112274 + PDep reaction: PDepNetwork #1605 + Flux pairs: [CH2][O](1697), CH2O(15); CH3(17), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.85 + - -4.344e-06 + - -2.662e-06 + - -1.249e-06 + - - 14.48 + - 1.97e-06 + - 1.208e-06 + - 5.664e-07 + - - 0.2696 + - 2.67e-08 + - 1.636e-08 + - 7.672e-09 + - - 0.0566 + - 1.263e-08 + - 7.733e-09 + - 3.624e-09 + - - 0.01176 + - 3.286e-09 + - 2.013e-09 + - 9.432e-10 + - - 0.00222 + - 1.141e-09 + - 7.005e-10 + - 3.294e-10 + equation: CH2O(15) + C2H4(22) <=> [CH2][O](1697) + C2H4(22) + note: |- + Reaction index: Chemkin #3352; RMG #23249 + PDep reaction: PDepNetwork #144 + Flux pairs: C2H4(22), C2H4(22); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.356 + - -0.02025 + - -0.01216 + - -0.005492 + - - 1.574 + - 0.01578 + - 0.009364 + - 0.004136 + - - 0.2491 + - -0.004847 + - -0.002823 + - -0.001203 + - - 0.02038 + - 0.001338 + - 0.0007684 + - 0.000318 + - - -0.003608 + - 0.0007509 + - 0.0004598 + - 0.0002151 + - - -0.00256 + - 0.0002064 + - 0.0001244 + - 5.669e-05 + equation: O(7) + NC3H7(244) <=> [CH2][O](1697) + C2H5(29) + note: |- + Reaction index: Chemkin #3353; RMG #23269 + PDep reaction: PDepNetwork #42 + Flux pairs: NC3H7(244), C2H5(29); O(7), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.37 + - 1.441 + - -0.03441 + - -0.0147 + - - -0.2965 + - 0.02087 + - 0.01188 + - 0.004832 + - - 0.02907 + - -0.01005 + - -0.005467 + - -0.002007 + - - -0.02611 + - 0.002854 + - 0.001558 + - 0.0005766 + - - -0.03587 + - 0.003122 + - 0.001791 + - 0.0007401 + - - -0.01699 + - 0.001417 + - 0.0007909 + - 0.0003091 + equation: '[CH2][O](1697) + C2H5(29) <=> NC3H7O(325)' + note: |- + Reaction index: Chemkin #3354; RMG #112261 + PDep reaction: PDepNetwork #1603 + Flux pairs: [CH2][O](1697), NC3H7O(325); C2H5(29), NC3H7O(325); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.393 + - -0.08062 + - -0.04362 + - -0.01613 + - - 1.173 + - 0.02765 + - 0.01514 + - 0.005619 + - - 0.018 + - 0.01661 + - 0.008045 + - 0.002268 + - - -0.05441 + - -0.002241 + - -0.0009107 + - -7.869e-05 + - - -0.03895 + - -0.001465 + - -0.0004167 + - 0.0001115 + - - -0.01749 + - -5.517e-05 + - 9.5e-05 + - 0.0001181 + equation: '[CH2][O](1697) + C3H6(247) <=> CH2O(15) + C3H6(247)' + note: |- + Reaction index: Chemkin #3355; RMG #112283 + PDep reaction: PDepNetwork #1612 + Flux pairs: C3H6(247), C3H6(247); [CH2][O](1697), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.407 + - 1.345 + - -0.07668 + - -0.0236 + - - 0.9504 + - -0.0006841 + - 0.005216 + - 0.004803 + - - -0.09671 + - 0.02692 + - 0.01244 + - 0.00273 + - - -0.02869 + - -0.002189 + - -0.001004 + - -0.0002456 + - - -0.004144 + - -0.006695 + - -0.002165 + - 5.737e-05 + - - 0.003702 + - -0.004131 + - -0.001185 + - 0.00011 + equation: '[CH2][O](1697) + C3H6(247) <=> C4H8O1-3(358)' + note: |- + Reaction index: Chemkin #3356; RMG #112280 + PDep reaction: PDepNetwork #1612 + Flux pairs: [CH2][O](1697), C4H8O1-3(358); C3H6(247), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.607 + - 1.423 + - -0.04197 + - -0.01557 + - - 2.123 + - 0.02613 + - 0.01421 + - 0.005192 + - - 0.1759 + - 0.01475 + - 0.007181 + - 0.002055 + - - -0.04415 + - -0.003791 + - -0.001692 + - -0.0003282 + - - -0.05233 + - -0.002079 + - -0.000749 + - -1.137e-05 + - - -0.02902 + - -0.0002564 + - -1.955e-05 + - 7.247e-05 + equation: '[CH2][O](1697) + C3H6(247) <=> C[CH]CC[O](996)' + note: |- + Reaction index: Chemkin #3357; RMG #112279 + PDep reaction: PDepNetwork #1612 + Flux pairs: [CH2][O](1697), C[CH]CC[O](996); C3H6(247), C[CH]CC[O](996); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.538 + - 1.422 + - -0.04211 + - -0.01568 + - - 2.356 + - 0.02767 + - 0.01509 + - 0.005563 + - - 0.1974 + - 0.014 + - 0.006766 + - 0.001896 + - - -0.04422 + - -0.003773 + - -0.001676 + - -0.0003181 + - - -0.05365 + - -0.001967 + - -0.0006984 + - 1.062e-06 + - - -0.02912 + - -0.0002237 + - -8.845e-06 + - 7.202e-05 + equation: '[CH2][O](1697) + C3H6(247) <=> C4H8O(1487)' + note: |- + Reaction index: Chemkin #3358; RMG #112281 + PDep reaction: PDepNetwork #1612 + Flux pairs: [CH2][O](1697), C4H8O(1487); C3H6(247), C4H8O(1487); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -15.34 + - -4.751e-06 + - -2.912e-06 + - -1.366e-06 + - - 14.7 + - 2.172e-06 + - 1.331e-06 + - 6.244e-07 + - - 0.2901 + - 2.51e-08 + - 1.539e-08 + - 7.219e-09 + - - 0.05331 + - 1.333e-08 + - 8.17e-09 + - 3.833e-09 + - - 0.01191 + - 3.266e-09 + - 2.002e-09 + - 9.392e-10 + - - 0.002926 + - 1.175e-09 + - 7.201e-10 + - 3.378e-10 + duplicate: true + equation: CH2O(15) + C4H8-1(334) <=> [CH2][O](1697) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3359; RMG #26413 + PDep reaction: PDepNetwork #160 + Flux pairs: C4H8-1(334), C4H8-1(334); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -9.43 + - -0.2661 + - -0.1061 + - -0.02014 + - - 13.62 + - 0.167 + - 0.05979 + - 0.005923 + - - 0.03363 + - 0.04621 + - 0.01465 + - 0.001484 + - - -0.05557 + - -0.0116 + - -0.001101 + - 0.001562 + - - -0.03258 + - -0.005719 + - -0.0009389 + - 0.0004174 + - - -0.006928 + - 0.002193 + - 0.0005933 + - 6.99e-05 + duplicate: true + equation: CH2O(15) + C4H8-1(334) <=> [CH2][O](1697) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3360; RMG #26513 + PDep reaction: PDepNetwork #158 + Flux pairs: C4H8-1(334), C4H8-1(334); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: OH(6) + [CH2][O](1697) <=> CH2OOH(35) + note: |- + Reaction index: Chemkin #3361; RMG #27876 + Template reaction: R_Recombination + Flux pairs: OH(6), CH2OOH(35); [CH2][O](1697), CH2OOH(35); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - -26.69 + - -0.1577 + - -0.08011 + - -0.02535 + - - 24.54 + - 0.132 + - 0.06307 + - 0.01669 + - - -0.07128 + - 0.00702 + - 0.005782 + - 0.003541 + - - -0.02644 + - -0.002657 + - -0.001072 + - -6.911e-05 + - - -0.005736 + - -0.001088 + - -0.0005932 + - -0.0002116 + - - -0.0005012 + - -0.0002788 + - -0.000167 + - -7.331e-05 + duplicate: true + equation: CH2O(15) + CH2O(15) <=> [CH2][O](1697) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3362; RMG #27886 + PDep reaction: PDepNetwork #176 + Flux pairs: CH2O(15), [CH2][O](1697); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -30.15 + - -3.796e-06 + - -2.327e-06 + - -1.091e-06 + - - 24.92 + - 1.915e-06 + - 1.174e-06 + - 5.506e-07 + - - 0.0953 + - 6.205e-08 + - 3.803e-08 + - 1.784e-08 + - - 0.01725 + - 2.25e-08 + - 1.379e-08 + - 6.469e-09 + - - 0.002267 + - 5.847e-09 + - 3.584e-09 + - 1.681e-09 + - - 0.0003627 + - 1.65e-09 + - 1.011e-09 + - 4.745e-10 + duplicate: true + equation: CH2O(15) + CH2O(15) <=> CH2O(15) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3363; RMG #27973 + PDep reaction: PDepNetwork #175 + Flux pairs: CH2O(15), [CH2][O](1697); CH2O(15), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.71 + - -4.751e-06 + - -2.912e-06 + - -1.366e-06 + - - 14.51 + - 2.172e-06 + - 1.331e-06 + - 6.244e-07 + - - 0.2852 + - 2.511e-08 + - 1.539e-08 + - 7.221e-09 + - - 0.05134 + - 1.333e-08 + - 8.172e-09 + - 3.834e-09 + - - 0.009538 + - 3.267e-09 + - 2.002e-09 + - 9.394e-10 + - - 0.001458 + - 1.175e-09 + - 7.201e-10 + - 3.378e-10 + equation: CH2O(15) + C4H8-2(335) <=> [CH2][O](1697) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3364; RMG #28046 + PDep reaction: PDepNetwork #169 + Flux pairs: C4H8-2(335), C4H8-2(335); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -30.43 + - -4.756e-06 + - -2.915e-06 + - -1.368e-06 + - - 24.94 + - 2.182e-06 + - 1.337e-06 + - 6.274e-07 + - - 0.1248 + - 2.415e-08 + - 1.48e-08 + - 6.944e-09 + - - 0.0384 + - 1.343e-08 + - 8.232e-09 + - 3.862e-09 + - - 0.009788 + - 3.257e-09 + - 1.996e-09 + - 9.364e-10 + - - 0.00136 + - 1.187e-09 + - 7.273e-10 + - 3.412e-10 + duplicate: true + equation: CH2O(15) + CH2O(15) <=> CH2O(15) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3365; RMG #30182 + PDep reaction: PDepNetwork #174 + Flux pairs: CH2O(15), [CH2][O](1697); CH2O(15), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.007 + - -0.0005509 + - -0.0003375 + - -0.0001582 + - - 1.513 + - 0.0003474 + - 0.0002127 + - 9.965e-05 + - - 0.2987 + - -0.0001365 + - -8.359e-05 + - -3.914e-05 + - - 0.04581 + - -2.293e-05 + - -1.406e-05 + - -6.602e-06 + - - 0.00527 + - 3.182e-06 + - 1.95e-06 + - 9.143e-07 + - - 0.0001562 + - 1.545e-06 + - 9.483e-07 + - 4.459e-07 + equation: O(7) + C2H5(29) <=> [CH2][O](1697) + CH3(17) + note: |- + Reaction index: Chemkin #3366; RMG #34758 + PDep reaction: PDepNetwork #48 + Flux pairs: C2H5(29), [CH2][O](1697); O(7), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.079 + - 1.499 + - -0.0003396 + - -0.0001592 + - - -0.002089 + - -4.25e-05 + - -2.6e-05 + - -1.216e-05 + - - 0.1146 + - -0.0001584 + - -9.698e-05 + - -4.542e-05 + - - 0.05101 + - -7.149e-05 + - -4.377e-05 + - -2.05e-05 + - - 0.003045 + - -1.721e-05 + - -1.053e-05 + - -4.923e-06 + - - -0.006189 + - -2.192e-06 + - -1.335e-06 + - -6.192e-07 + equation: '[CH2][O](1697) + CH3(17) <=> CH3CH2O(40)' + note: |- + Reaction index: Chemkin #3367; RMG #112271 + PDep reaction: PDepNetwork #1605 + Flux pairs: [CH2][O](1697), CH3CH2O(40); CH3(17), CH3CH2O(40); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.724 + - -3.832e-05 + - -2.349e-05 + - -1.102e-05 + - - 3.288 + - 2.336e-05 + - 1.431e-05 + - 6.714e-06 + - - 0.1541 + - 1.167e-06 + - 7.155e-07 + - 3.357e-07 + - - 0.03672 + - -8.822e-09 + - -5.391e-09 + - -2.516e-09 + - - 0.02542 + - -8.773e-08 + - -5.377e-08 + - -2.522e-08 + - - -0.003424 + - -1.495e-08 + - -9.164e-09 + - -4.299e-09 + equation: O2(2) + CH2(19) <=> O(7) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3368; RMG #40644 + PDep reaction: PDepNetwork #340 + Flux pairs: CH2(19), [CH2][O](1697); O2(2), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.87 + - -0.000517 + - -0.0003167 + - -0.0001485 + - - -0.08858 + - 1.372e-06 + - 8.613e-07 + - 4.212e-07 + - - -0.01555 + - -0.0001323 + - -8.104e-05 + - -3.796e-05 + - - -0.001655 + - -5.757e-05 + - -3.526e-05 + - -1.651e-05 + - - 6.596e-06 + - -1.119e-05 + - -6.846e-06 + - -3.202e-06 + - - -4.143e-06 + - -1.329e-07 + - -7.654e-08 + - -3.179e-08 + equation: '[CH2][O](1697) + CH3(17) <=> H(3) + CH3CHO(39)' + note: |- + Reaction index: Chemkin #3369; RMG #112273 + PDep reaction: PDepNetwork #1605 + Flux pairs: [CH2][O](1697), CH3CHO(39); CH3(17), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.876 + - -0.08989 + - -0.04809 + - -0.01739 + - - 0.9974 + - 0.02444 + - 0.01365 + - 0.005218 + - - -0.04488 + - 0.01644 + - 0.007806 + - 0.002065 + - - -0.09214 + - -0.003739 + - -0.001647 + - -0.0002969 + - - -0.0615 + - -0.002811 + - -0.001002 + - -1.352e-05 + - - -0.03034 + - -0.0007568 + - -0.0001997 + - 6.011e-05 + equation: '[CH2][O](1697) + C3H6(247) <=> C2H4(22) + CH3CHO(39)' + note: |- + Reaction index: Chemkin #3370; RMG #112284 + PDep reaction: PDepNetwork #1612 + Flux pairs: C3H6(247), CH3CHO(39); [CH2][O](1697), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.352 + - -0.07991 + - -0.04579 + - -0.01889 + - - 2.298 + - 0.03007 + - 0.01687 + - 0.00665 + - - 0.381 + - 0.02461 + - 0.01355 + - 0.005138 + - - 0.03955 + - 0.009851 + - 0.005509 + - 0.00216 + - - -0.001097 + - -0.003851 + - -0.001893 + - -0.0005218 + - - 0.0001587 + - -0.004948 + - -0.002596 + - -0.0008736 + equation: O(7) + PC4H9(328) <=> [CH2][O](1697) + NC3H7(244) + note: |- + Reaction index: Chemkin #3371; RMG #46422 + PDep reaction: PDepNetwork #38 + Flux pairs: PC4H9(328), NC3H7(244); O(7), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.71 + - -0.07099 + - -0.04102 + - -0.01722 + - - 1.687 + - 0.0246 + - 0.01399 + - 0.00567 + - - 0.3341 + - 0.02273 + - 0.01265 + - 0.004906 + - - 0.03386 + - 0.00924 + - 0.005205 + - 0.002072 + - - -0.001612 + - -0.003418 + - -0.001721 + - -0.0005113 + - - 0.001443 + - -0.00452 + - -0.002407 + - -0.0008407 + equation: H(3) + C[CH]CC[O](996) <=> [CH2][O](1697) + NC3H7(244) + note: |- + Reaction index: Chemkin #3372; RMG #46436 + PDep reaction: PDepNetwork #259 + Flux pairs: C[CH]CC[O](996), NC3H7(244); H(3), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.47 + - 1.427 + - -0.04203 + - -0.01734 + - - 0.01953 + - -0.0191 + - -0.01013 + - -0.003509 + - - -0.2014 + - 0.02751 + - 0.01496 + - 0.005507 + - - -0.1028 + - 0.01842 + - 0.00965 + - 0.003244 + - - -0.009354 + - 0.0003379 + - 0.0001523 + - 3.471e-05 + - - 0.01221 + - -0.004731 + - -0.002348 + - -0.0006739 + equation: '[CH2][O](1697) + NC3H7(244) <=> PC4H9O(360)' + note: |- + Reaction index: Chemkin #3373; RMG #112247 + PDep reaction: PDepNetwork #1601 + Flux pairs: [CH2][O](1697), PC4H9O(360); NC3H7(244), PC4H9O(360); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.02 + - -5.451e-06 + - -3.341e-06 + - -1.567e-06 + - - 0.1986 + - 9.754e-07 + - 5.978e-07 + - 2.804e-07 + - - 0.05469 + - 1.759e-09 + - 1.078e-09 + - 5.061e-10 + - - 0.01175 + - -1.992e-09 + - -1.221e-09 + - -5.728e-10 + - - 0.002939 + - 1.798e-08 + - 1.102e-08 + - 5.171e-09 + - - 0.0004455 + - 3.056e-08 + - 1.873e-08 + - 8.786e-09 + equation: O(7) + [CH2][O](1697) <=> O(7) + CH2O(15) + note: |- + Reaction index: Chemkin #3374; RMG #112241 + PDep reaction: PDepNetwork #1595 + Flux pairs: [CH2][O](1697), CH2O(15); O(7), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.471 + - 1.5 + - -3.476e-06 + - -1.631e-06 + - - 0.5525 + - 7.629e-07 + - 4.676e-07 + - 2.193e-07 + - - 0.1681 + - -8.369e-08 + - -5.129e-08 + - -2.406e-08 + - - 0.06656 + - -3.073e-08 + - -1.883e-08 + - -8.834e-09 + - - 0.01743 + - 1.095e-08 + - 6.71e-09 + - 3.148e-09 + - - 0.002096 + - 3.076e-08 + - 1.886e-08 + - 8.845e-09 + equation: O(7) + [CH2][O](1697) <=> C1OO1(2702) + note: |- + Reaction index: Chemkin #3375; RMG #112239 + PDep reaction: PDepNetwork #1595 + Flux pairs: O(7), C1OO1(2702); [CH2][O](1697), C1OO1(2702); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 6.557 + - 1.5 + - -3.401e-06 + - -1.596e-06 + - - 0.2375 + - 8.588e-07 + - 5.264e-07 + - 2.469e-07 + - - 0.04869 + - -4.586e-08 + - -2.811e-08 + - -1.319e-08 + - - 0.01106 + - -1.75e-08 + - -1.073e-08 + - -5.033e-09 + - - 0.0009581 + - 1.465e-08 + - 8.978e-09 + - 4.212e-09 + - - -0.002111 + - 3.131e-08 + - 1.919e-08 + - 9.002e-09 + equation: O(7) + [CH2][O](1697) <=> [O]C[O](1343) + note: |- + Reaction index: Chemkin #3376; RMG #112238 + PDep reaction: PDepNetwork #1595 + Flux pairs: O(7), [O]C[O](1343); [CH2][O](1697), [O]C[O](1343); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.81 + - -5.475e-06 + - -3.356e-06 + - -1.574e-06 + - - 0.3412 + - 9.486e-07 + - 5.814e-07 + - 2.727e-07 + - - 0.06815 + - -8.154e-09 + - -4.998e-09 + - -2.344e-09 + - - 0.01075 + - -4.702e-09 + - -2.882e-09 + - -1.352e-09 + - - 0.002138 + - 1.769e-08 + - 1.084e-08 + - 5.087e-09 + - - 0.0001745 + - 3.096e-08 + - 1.897e-08 + - 8.9e-09 + equation: O(7) + [CH2][O](1697) <=> H(3) + OCHO(66) + note: |- + Reaction index: Chemkin #3377; RMG #112240 + PDep reaction: PDepNetwork #1595 + Flux pairs: [CH2][O](1697), OCHO(66); O(7), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2][O](1697) + [CH2]CCCCC(873) <=> CCCCCCC[O](1296)' + note: |- + Reaction index: Chemkin #3378; RMG #72621 + Template reaction: R_Recombination + Flux pairs: [CH2][O](1697), CCCCCCC[O](1296); [CH2]CCCCC(873), CCCCCCC[O](1296); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- data: + - - 4.817 + - -0.4733 + - -0.1375 + - -0.01477 + - - 3.933 + - 0.4222 + - 0.07894 + - -0.01032 + - - 0.2399 + - -0.04308 + - 0.01043 + - 0.007635 + - - -0.07425 + - -0.0394 + - -0.01127 + - 0.0006942 + - - -0.05012 + - 0.002904 + - -0.00232 + - -0.001012 + - - -0.02746 + - 0.006066 + - 0.002011 + - 5.065e-05 + equation: '[CH2][O](1697) + C3H6(247) <=> CH2CHO(44) + C2H5(29)' + note: |- + Reaction index: Chemkin #3379; RMG #112287 + PDep reaction: PDepNetwork #1612 + Flux pairs: C3H6(247), CH2CHO(44); [CH2][O](1697), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.5 + - -0.4263 + - -0.1283 + - -0.01499 + - - 4.732 + - 0.4103 + - 0.08568 + - -0.007237 + - - 0.3716 + - -0.05072 + - 0.007479 + - 0.008011 + - - -0.0543 + - -0.03567 + - -0.01175 + - 0.0001061 + - - -0.04835 + - 0.005251 + - -0.001434 + - -0.001092 + - - -0.02702 + - 0.00605 + - 0.002301 + - 0.000162 + equation: '[CH2][O](1697) + C3H6(247) <=> CO(12) + C3H8(243)' + note: |- + Reaction index: Chemkin #3380; RMG #112286 + PDep reaction: PDepNetwork #1612 + Flux pairs: C3H6(247), C3H8(243); [CH2][O](1697), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.395 + - 0.813 + - -0.1693 + - -0.01133 + - - 2.703 + - 0.4394 + - 0.04604 + - -0.01758 + - - 0.2285 + - -0.002034 + - 0.01989 + - 0.005004 + - - 0.01696 + - -0.04599 + - -0.006358 + - 0.0024 + - - -0.02455 + - -0.007021 + - -0.004395 + - -0.0002412 + - - -0.03268 + - 0.003907 + - 0.0004278 + - -0.0001564 + equation: '[CH2][O](1697) + C3H6(247) <=> NC3H7CHO(408)' + note: |- + Reaction index: Chemkin #3381; RMG #112282 + PDep reaction: PDepNetwork #1612 + Flux pairs: [CH2][O](1697), NC3H7CHO(408); C3H6(247), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 12.22 + - -0.06561 + - -0.03785 + - -0.01585 + - - -0.1595 + - -0.01248 + - -0.006621 + - -0.002293 + - - -0.02168 + - 0.02641 + - 0.0145 + - 0.005461 + - - -0.00157 + - 0.01613 + - 0.008602 + - 0.003023 + - - -0.004407 + - -0.0004365 + - -0.0002144 + - -5.582e-05 + - - -0.004465 + - -0.004557 + - -0.002303 + - -0.0006991 + equation: '[CH2][O](1697) + NC3H7(244) <=> H(3) + NC3H7CHO(408)' + note: |- + Reaction index: Chemkin #3382; RMG #112249 + PDep reaction: PDepNetwork #1601 + Flux pairs: NC3H7(244), NC3H7CHO(408); [CH2][O](1697), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.291 + - -0.0002763 + - -0.0001693 + - -7.937e-05 + - - 0.6312 + - 0.0002574 + - 0.0001577 + - 7.392e-05 + - - 0.1527 + - -2.984e-05 + - -1.827e-05 + - -8.555e-06 + - - 0.02888 + - -1.05e-05 + - -6.439e-06 + - -3.021e-06 + - - 0.006165 + - -1.011e-06 + - -6.199e-07 + - -2.912e-07 + - - 0.0034 + - 1.679e-06 + - 1.029e-06 + - 4.822e-07 + equation: H(3) + [CH2][O](1697) <=> O(7) + CH3(17) + note: |- + Reaction index: Chemkin #3383; RMG #112235 + PDep reaction: PDepNetwork #1592 + Flux pairs: [CH2][O](1697), CH3(17); H(3), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.33 + - -0.0003123 + - -0.0001913 + - -8.971e-05 + - - 0.08713 + - 0.0002709 + - 0.000166 + - 7.78e-05 + - - 0.01336 + - -2.679e-05 + - -1.64e-05 + - -7.676e-06 + - - 0.00263 + - -1.182e-05 + - -7.243e-06 + - -3.398e-06 + - - 0.0006658 + - -1.677e-06 + - -1.028e-06 + - -4.827e-07 + - - 0.0002639 + - 1.8e-06 + - 1.103e-06 + - 5.17e-07 + equation: H(3) + [CH2][O](1697) <=> H(3) + CH2O(15) + note: |- + Reaction index: Chemkin #3384; RMG #112236 + PDep reaction: PDepNetwork #1592 + Flux pairs: [CH2][O](1697), CH2O(15); H(3), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2][O](1697) + C2H5(29) <=> CH3O(25) + C2H4(22)' + note: |- + Reaction index: Chemkin #3385; RMG #84070 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 8670000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + NC3H7(244) <=> CH3O(25) + C3H6(247)' + note: |- + Reaction index: Chemkin #3386; RMG #84111 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + IC3H7(245) <=> CH3O(25) + C3H6(247)' + note: |- + Reaction index: Chemkin #3387; RMG #84112 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + PC4H9(328) <=> CH3O(25) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #3388; RMG #84137 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + SC4H9(329) <=> CH3O(25) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #3389; RMG #84138 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C5H11-1(562) <=> CH3O(25) + C5H10-1(565)' + note: |- + Reaction index: Chemkin #3390; RMG #84159 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C5H11-2(563) <=> CH3O(25) + C5H10-1(565)' + note: |- + Reaction index: Chemkin #3391; RMG #84160 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + SC4H9(329) <=> CH3O(25) + C4H8-2(335)' + note: |- + Reaction index: Chemkin #3392; RMG #84165 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + [CH2]CCCCC(873) <=> CH3O(25) + C6H12(898)' + note: |- + Reaction index: Chemkin #3393; RMG #84175 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C[CH]CCCC(904) <=> CH3O(25) + C6H12(898)' + note: |- + Reaction index: Chemkin #3394; RMG #84176 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + [CH2]CCCCCC(875) <=> CH3O(25) + C7H14(1099)' + note: |- + Reaction index: Chemkin #3395; RMG #84208 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C[CH]CCCCC(874) <=> CH3O(25) + C7H14(1099)' + note: |- + Reaction index: Chemkin #3396; RMG #84209 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + CH3O(25) <=> CH2O(15) + CH3O(25)' + note: |- + Reaction index: Chemkin #3397; RMG #84254 + Template reaction: Disproportionation + Flux pairs: CH3O(25), CH3O(25); [CH2][O](1697), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: '[CH2][O](1697) + CCC[CH]CCC(872) <=> CH3O(25) + C7H14(1160)' + note: |- + Reaction index: Chemkin #3398; RMG #84330 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 1928000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + CC[CH]CCCC(871) <=> CH3O(25) + C7H14(1160)' + note: |- + Reaction index: Chemkin #3399; RMG #84331 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C[CH]CCCCC(874) <=> CH3O(25) + C7H14(1101)' + note: |- + Reaction index: Chemkin #3400; RMG #84346 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + CC[CH]CCCC(871) <=> CH3O(25) + C7H14(1101)' + note: |- + Reaction index: Chemkin #3401; RMG #84347 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + CH3CH2O(40) <=> CH3O(25) + CH3CHO(39)' + note: |- + Reaction index: Chemkin #3402; RMG #84523 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C5H11O-1(574) <=> CH3O(25) + C5H10O(953)' + note: |- + Reaction index: Chemkin #3403; RMG #84577 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + [O]C[O](1343) <=> OCHO(66) + CH3O(25)' + note: |- + Reaction index: Chemkin #3404; RMG #84613 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + [CH2][O](1697) <=> CO2(13) + CH3O(25) + note: |- + Reaction index: Chemkin #3405; RMG #84620 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: '[CH2][O](1697) + C4H71-4(337) <=> CH3O(25) + BD(149)' + note: |- + Reaction index: Chemkin #3406; RMG #84649 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C4H71-3(336) <=> CH3O(25) + BD(149)' + note: |- + Reaction index: Chemkin #3407; RMG #84650 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C7H15O2(1558) <=> CH3O(25) + C7H14O2(1598)' + note: |- + Reaction index: Chemkin #3408; RMG #84665 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C7H15O2(1558), C7H14O2(1598); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + NC3H7O(325) <=> CH3O(25) + C2H5CHO(228)' + note: |- + Reaction index: Chemkin #3409; RMG #84687 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + PC4H9O(360) <=> CH3O(25) + NC3H7CHO(408)' + note: |- + Reaction index: Chemkin #3410; RMG #84725 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 9.052 + - 1.5 + - -0.0001942 + - -9.106e-05 + - - -0.361 + - 0.0002702 + - 0.0001655 + - 7.759e-05 + - - -0.04357 + - -2.688e-05 + - -1.646e-05 + - -7.703e-06 + - - 0.01502 + - -1.206e-05 + - -7.389e-06 + - -3.466e-06 + - - 0.01156 + - -1.826e-06 + - -1.12e-06 + - -5.257e-07 + - - 0.002007 + - 1.766e-06 + - 1.082e-06 + - 5.072e-07 + equation: H(3) + [CH2][O](1697) <=> CH3O(25) + note: |- + Reaction index: Chemkin #3411; RMG #112234 + PDep reaction: PDepNetwork #1592 + Flux pairs: H(3), CH3O(25); [CH2][O](1697), CH3O(25); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -17.27 + - -2.723e-06 + - -1.669e-06 + - -7.83e-07 + - - 17.55 + - 1.24e-06 + - 7.601e-07 + - 3.566e-07 + - - 0.1616 + - 1.989e-08 + - 1.219e-08 + - 5.72e-09 + - - 0.03435 + - 2.305e-09 + - 1.413e-09 + - 6.626e-10 + - - 0.006784 + - 5.236e-10 + - 3.209e-10 + - 1.506e-10 + - - 0.001529 + - 4.478e-10 + - 2.745e-10 + - 1.288e-10 + duplicate: true + equation: CO2(13) + CH2O(15) <=> CO2(13) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3412; RMG #86218 + PDep reaction: PDepNetwork #706 + Flux pairs: CO2(13), CO2(13); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2][O](1697) + C7H14O(1601) <=> CH3O(25) + C7H13O(2881)' + note: |- + Reaction index: Chemkin #3413; RMG #88751 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + PC4H9(328) <=> C5H11O-1(574)' + note: |- + Reaction index: Chemkin #3414; RMG #93607 + Template reaction: R_Recombination + Flux pairs: [CH2][O](1697), C5H11O-1(574); PC4H9(328), C5H11O-1(574); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- data: + - - -20.23 + - -2.389e-06 + - -1.464e-06 + - -6.869e-07 + - - 18.24 + - 1.109e-06 + - 6.8e-07 + - 3.19e-07 + - - 0.1496 + - 8.836e-09 + - 5.416e-09 + - 2.541e-09 + - - 0.0387 + - 6.44e-09 + - 3.947e-09 + - 1.852e-09 + - - 0.00929 + - 1.397e-09 + - 8.562e-10 + - 4.016e-10 + - - 0.001756 + - 5.17e-10 + - 3.169e-10 + - 1.487e-10 + duplicate: true + equation: CO2(13) + CH2O(15) <=> CO2(13) + [CH2][O](1697) + note: |- + Reaction index: Chemkin #3415; RMG #94969 + PDep reaction: PDepNetwork #705 + Flux pairs: CO2(13), CO2(13); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.37 + - -4.277e-06 + - -2.622e-06 + - -1.23e-06 + - - 15.0 + - 2.124e-06 + - 1.302e-06 + - 6.107e-07 + - - 0.1953 + - 6.631e-08 + - 4.065e-08 + - 1.907e-08 + - - 0.01957 + - 1.926e-08 + - 1.181e-08 + - 5.538e-09 + - - 0.00117 + - 2.156e-09 + - 1.322e-09 + - 6.2e-10 + - - 0.0002042 + - -1.221e-10 + - -7.485e-11 + - -3.51e-11 + duplicate: true + equation: CH2O(15) + CH3CHO(39) <=> [CH2][O](1697) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3416; RMG #94993 + PDep reaction: PDepNetwork #457 + Flux pairs: CH3CHO(39), CH3CHO(39); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -17.74 + - -4.967e-06 + - -3.044e-06 + - -1.428e-06 + - - 16.11 + - 2.286e-06 + - 1.401e-06 + - 6.572e-07 + - - 0.2653 + - 2.277e-08 + - 1.396e-08 + - 6.549e-09 + - - 0.04598 + - 1.372e-08 + - 8.411e-09 + - 3.946e-09 + - - 0.008948 + - 3.212e-09 + - 1.969e-09 + - 9.235e-10 + - - 0.001663 + - 1.181e-09 + - 7.241e-10 + - 3.397e-10 + duplicate: true + equation: CH2O(15) + CH3CHO(39) <=> [CH2][O](1697) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3417; RMG #95027 + PDep reaction: PDepNetwork #456 + Flux pairs: CH3CHO(39), CH3CHO(39); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.56 + - -4.571e-06 + - -2.802e-06 + - -1.314e-06 + - - 14.73 + - 2.09e-06 + - 1.281e-06 + - 6.008e-07 + - - 0.2819 + - 2.414e-08 + - 1.48e-08 + - 6.943e-09 + - - 0.05685 + - 1.282e-08 + - 7.859e-09 + - 3.687e-09 + - - 0.01432 + - 3.142e-09 + - 1.926e-09 + - 9.034e-10 + - - 0.004145 + - 1.131e-09 + - 6.93e-10 + - 3.251e-10 + duplicate: true + equation: CH2O(15) + BD(149) <=> [CH2][O](1697) + BD(149) + note: |- + Reaction index: Chemkin #3418; RMG #97041 + PDep reaction: PDepNetwork #1031 + Flux pairs: BD(149), BD(149); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.02 + - -2.308e-06 + - -1.415e-06 + - -6.636e-07 + - - 13.88 + - 1.056e-06 + - 6.475e-07 + - 3.038e-07 + - - 0.2776 + - 1.185e-08 + - 7.264e-09 + - 3.408e-09 + - - 0.05748 + - 6.447e-09 + - 3.952e-09 + - 1.854e-09 + - - 0.01245 + - 1.563e-09 + - 9.583e-10 + - 4.495e-10 + - - 0.0028 + - 5.653e-10 + - 3.465e-10 + - 1.626e-10 + duplicate: true + equation: CH2O(15) + BD(149) <=> [CH2][O](1697) + BD(149) + note: |- + Reaction index: Chemkin #3419; RMG #97113 + PDep reaction: PDepNetwork #1030 + Flux pairs: BD(149), BD(149); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 11.77 + - -0.003016 + - -0.001844 + - -0.0008612 + - - 1.032 + - -0.001186 + - -0.0007239 + - -0.0003369 + - - -0.01676 + - 0.001336 + - 0.0008154 + - 0.0003798 + - - -0.04213 + - 0.000893 + - 0.0005443 + - 0.0002528 + - - -0.001196 + - 7.482e-05 + - 4.544e-05 + - 2.097e-05 + - - 0.006372 + - -0.0001676 + - -0.0001019 + - -4.716e-05 + equation: CH2(19) + C3H6O(1009) <=> [CH2][O](1697) + C3H6(247) + note: |- + Reaction index: Chemkin #3420; RMG #98667 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), C3H6(247); CH2(19), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2][O](1697) + C7H15O3(5519) <=> CH3O(25) + C7H14O3(6606)' + note: |- + Reaction index: Chemkin #3421; RMG #105305 + Template reaction: Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); C7H15O3(5519), C7H14O3(6606); + Estimated from 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 + rate-constant: + A: 4820000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - -13.46 + - -4.583e-06 + - -2.809e-06 + - -1.318e-06 + - - 15.08 + - 2.119e-06 + - 1.299e-06 + - 6.093e-07 + - - 0.2155 + - 3.225e-08 + - 1.977e-08 + - 9.273e-09 + - - 0.0213 + - 1.506e-08 + - 9.23e-09 + - 4.33e-09 + - - 0.0003 + - 3.453e-09 + - 2.116e-09 + - 9.927e-10 + - - -0.0005284 + - 1.042e-09 + - 6.389e-10 + - 2.997e-10 + duplicate: true + equation: CH2O(15) + C2H5CHO(228) <=> [CH2][O](1697) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3422; RMG #105733 + PDep reaction: PDepNetwork #1233 + Flux pairs: C2H5CHO(228), C2H5CHO(228); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -18.02 + - -5.184e-06 + - -3.178e-06 + - -1.491e-06 + - - 16.25 + - 2.394e-06 + - 1.467e-06 + - 6.882e-07 + - - 0.2693 + - 2.179e-08 + - 1.336e-08 + - 6.267e-09 + - - 0.04322 + - 1.413e-08 + - 8.662e-09 + - 4.063e-09 + - - 0.007909 + - 3.204e-09 + - 1.964e-09 + - 9.213e-10 + - - 0.00124 + - 1.184e-09 + - 7.258e-10 + - 3.405e-10 + duplicate: true + equation: CH2O(15) + C2H5CHO(228) <=> [CH2][O](1697) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3423; RMG #105773 + PDep reaction: PDepNetwork #1232 + Flux pairs: C2H5CHO(228), C2H5CHO(228); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.97 + - 1.285 + - -0.3969 + - 0.02855 + - - -0.5359 + - 0.4267 + - -0.007817 + - -0.03801 + - - -0.1833 + - 0.08154 + - 0.01795 + - -0.005957 + - - -0.06437 + - 0.01256 + - 0.006074 + - 0.0003039 + - - -0.0217 + - 0.001074 + - 0.001095 + - 0.0003143 + - - -0.006881 + - 4.39e-06 + - 6.483e-05 + - 2.395e-05 + duplicate: true + equation: '[CH2][O](1697) <=> CH2O(15)' + note: |- + Reaction index: Chemkin #3424; RMG #112206 + PDep reaction: PDepNetwork #1590 + Flux pairs: [CH2][O](1697), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HO2(9) + C3H5-A(246) <=> OH(6) + C3H5O(274) + note: |- + Reaction index: Chemkin #3425; RMG #1789 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C3H5O(274); HO2(9), OH(6); + rate-constants: + - A: 10200000000000.0 + Ea: -1.417 + P: 0.01 atm + b: -0.158 + - A: 498000000000000.0 + Ea: -0.349 + P: 0.1 atm + b: -0.642 + - A: 7.77e+17 + Ea: 2.379 + P: 1.0 atm + b: -1.52 + - A: 2930000000000000.0 + Ea: 3.615 + P: 10.0 atm + b: -0.684 + - A: 16400.0 + Ea: 1.144 + P: 100.0 atm + b: 2.74 + type: pressure-dependent-Arrhenius +- equation: CH3OO(27) + C3H5-A(246) <=> CH3O(25) + C3H5O(274) + note: |- + Reaction index: Chemkin #3426; RMG #1910 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C3H5O(274); CH3OO(27), CH3O(25); + rate-constants: + - A: 3330000000000.0 + Ea: -1.417 + P: 0.01 atm + b: -0.158 + - A: 166000000000000.0 + Ea: -0.349 + P: 0.1 atm + b: -0.642 + - A: 2.595e+17 + Ea: 2.379 + P: 1.0 atm + b: -1.52 + - A: 978000000000000.0 + Ea: 3.615 + P: 10.0 atm + b: -0.684 + - A: 5470.0 + Ea: 1.144 + P: 100.0 atm + b: 2.74 + type: pressure-dependent-Arrhenius +- equation: C3H5-A(246) + NC3H7O2(248) <=> C3H5O(274) + NC3H7O(325) + note: |- + Reaction index: Chemkin #3427; RMG #2076 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O(325); C3H5-A(246), C3H5O(274); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: C3H5-A(246) + PC4H9O2(330) <=> C3H5O(274) + PC4H9O(360) + note: |- + Reaction index: Chemkin #3428; RMG #2420 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O(360); C3H5-A(246), C3H5O(274); + rate-constant: + A: 7000000000000.0 + Ea: -1.0 + b: 0.0 +- equation: C5H10O3(643) => OH(6) + CH3CHO(39) + C3H5O(274) + note: |- + Reaction index: Chemkin #3429; RMG #3634 + Library reaction: CurranPentane + Flux pairs: C5H10O3(643), OH(6); C5H10O3(643), CH3CHO(39); C5H10O3(643), C3H5O(274); + Ea raised from 174.1 to 188.2 kJ/mol to match endothermicity of reaction. + rate-constant: + A: 1.05e+16 + Ea: 44.983 + b: 0.0 +- data: + - - -17.42 + - -4.343e-06 + - -2.662e-06 + - -1.249e-06 + - - 16.36 + - 1.97e-06 + - 1.208e-06 + - 5.665e-07 + - - 0.2902 + - 2.682e-08 + - 1.643e-08 + - 7.7e-09 + - - 0.06575 + - 1.269e-08 + - 7.773e-09 + - 3.644e-09 + - - 0.01478 + - 3.294e-09 + - 2.021e-09 + - 9.492e-10 + - - 0.003006 + - 1.13e-09 + - 6.945e-10 + - 3.272e-10 + equation: CH2O(15) + C2H4(22) <=> H(3) + C3H5O(274) + note: |- + Reaction index: Chemkin #3430; RMG #23247 + PDep reaction: PDepNetwork #144 + Flux pairs: C2H4(22), C3H5O(274); CH2O(15), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -17.11 + - -5.926e-06 + - -3.617e-06 + - -1.684e-06 + - - 15.78 + - -1.61e-07 + - -7.468e-08 + - -1.503e-08 + - - 0.3043 + - -1.029e-06 + - -6.211e-07 + - -2.835e-07 + - - 0.06375 + - -1.335e-08 + - -1.113e-08 + - -7.683e-09 + - - 0.01411 + - 4.258e-07 + - 2.532e-07 + - 1.123e-07 + - - 0.003181 + - 3.872e-07 + - 2.31e-07 + - 1.032e-07 + equation: CH2O(15) + C3H6(247) <=> CH3(17) + C3H5O(274) + note: |- + Reaction index: Chemkin #3431; RMG #25575 + PDep reaction: PDepNetwork #150 + Flux pairs: C3H6(247), C3H5O(274); CH2O(15), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -17.9 + - -4.751e-06 + - -2.912e-06 + - -1.366e-06 + - - 15.59 + - 2.172e-06 + - 1.331e-06 + - 6.244e-07 + - - 0.3181 + - 2.511e-08 + - 1.539e-08 + - 7.222e-09 + - - 0.06234 + - 1.334e-08 + - 8.173e-09 + - 3.834e-09 + - - 0.01412 + - 3.268e-09 + - 2.003e-09 + - 9.398e-10 + - - 0.003431 + - 1.176e-09 + - 7.206e-10 + - 3.381e-10 + equation: CH2O(15) + C4H8-1(334) <=> C2H5(29) + C3H5O(274) + note: |- + Reaction index: Chemkin #3432; RMG #26412 + PDep reaction: PDepNetwork #160 + Flux pairs: C4H8-1(334), C3H5O(274); CH2O(15), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -12.45 + - 1.1 + - -0.1339 + - -0.01175 + - - 15.41 + - 0.4142 + - 0.1121 + - -0.006465 + - - -0.3473 + - 0.003484 + - 0.02552 + - 0.01414 + - - -0.08518 + - -0.02886 + - -0.008594 + - 0.002189 + - - 0.0006252 + - -0.009725 + - -0.006162 + - -0.001926 + - - 0.01374 + - -0.0002149 + - -0.001135 + - -0.001042 + equation: C3H6O1-2(262) <=> H(3) + C3H5O(274) + note: |- + Reaction index: Chemkin #3433; RMG #26453 + PDep reaction: PDepNetwork #238 + Flux pairs: C3H6O1-2(262), H(3); C3H6O1-2(262), C3H5O(274); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 13.26 + - -0.02011 + - -0.01214 + - -0.005539 + - - 0.3987 + - 0.006107 + - 0.003641 + - 0.001623 + - - 0.05736 + - -0.002751 + - -0.001629 + - -0.0007171 + - - 0.01028 + - 0.001294 + - 0.0007666 + - 0.0003375 + - - 0.001404 + - 0.001315 + - 0.0007884 + - 0.0003552 + - - -0.0001784 + - 0.000719 + - 0.0004298 + - 0.0001925 + equation: O(7) + C3H5O(274) <=> O2(2) + C3H5-A(246) + note: |- + Reaction index: Chemkin #3434; RMG #114909 + PDep reaction: PDepNetwork #1691 + Flux pairs: C3H5O(274), C3H5-A(246); O(7), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.87 + - 1.479 + - -0.01273 + - -0.0058 + - - 0.2751 + - 0.005729 + - 0.003413 + - 0.00152 + - - 0.1147 + - -0.002812 + - -0.001664 + - -0.0007309 + - - -0.01232 + - 0.00139 + - 0.0008226 + - 0.0003616 + - - -0.03453 + - 0.001427 + - 0.0008539 + - 0.0003832 + - - -0.02 + - 0.0007872 + - 0.0004693 + - 0.0002092 + equation: O(7) + C3H5O(274) <=> C3H5O2(1740) + note: |- + Reaction index: Chemkin #3435; RMG #114908 + PDep reaction: PDepNetwork #1691 + Flux pairs: O(7), C3H5O2(1740); C3H5O(274), C3H5O2(1740); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.65 + - 1.463 + - -0.02192 + - -0.009754 + - - 0.2074 + - 0.005351 + - 0.003194 + - 0.001426 + - - 0.06946 + - -0.002882 + - -0.00164 + - -0.000666 + - - -0.03971 + - 0.003809 + - 0.00221 + - 0.0009345 + - - -0.04426 + - 0.003246 + - 0.001883 + - 0.0007961 + - - -0.02617 + - 0.001936 + - 0.001112 + - 0.0004605 + equation: O(7) + C3H5-A(246) <=> C3H5O(274) + note: |- + Reaction index: Chemkin #3436; RMG #112222 + PDep reaction: PDepNetwork #222 + Flux pairs: O(7), C3H5O(274); C3H5-A(246), C3H5O(274); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.924 + - -0.06199 + - -0.3868 + - 0.0201 + - - 0.1353 + - 0.4918 + - 0.02749 + - -0.03632 + - - -0.06852 + - 0.07146 + - 0.02759 + - -0.0006825 + - - -0.04685 + - 0.003686 + - 0.005444 + - 0.001687 + - - -0.01728 + - -0.0006231 + - 6.304e-05 + - 0.0001715 + - - -0.004756 + - 0.0001812 + - -0.0001523 + - -0.0001001 + equation: '[CH2][O](1697) <=> H2(4) + CO(12)' + note: |- + Reaction index: Chemkin #3437; RMG #112232 + PDep reaction: PDepNetwork #1590 + Flux pairs: [CH2][O](1697), H2(4); [CH2][O](1697), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + C3H6O1-2(262) <=> H2(4) + [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3438; RMG #22722 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C3H6O1-2(262), [CH2]C1CO1(1811); + From training reaction 749 used for C/H3/Cs\H\Cs\O;H_rad + Exact match found for rate rule [C/H3/Cs\H\Cs\O;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 5670000.0 + Ea: 7.5 + b: 2.21 +- equation: OH(6) + C3H6O1-2(262) <=> H2O(8) + [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3439; RMG #22725 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C3H6O1-2(262), [CH2]C1CO1(1811); + Estimated using average of templates [C/H3/Cs;O_pri_rad] + [C/H3/Cs\H\Cs\O;Y_rad] for rate rule [C/H3/Cs\H\Cs\O;O_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 61.88113 + Ea: 3.189 + b: 3.357 +- equation: O(7) + C3H6O1-2(262) <=> OH(6) + [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3440; RMG #22730 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C3H6O1-2(262), [CH2]C1CO1(1811); + Estimated using average of templates [C/H3/Cs;O_atom_triplet] + [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule + [C/H3/Cs\H\Cs\O;O_atom_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 5148.076 + Ea: 7.252 + b: 2.96 +- equation: H2O2(10) + [CH2]C1CO1(1811) <=> HO2(9) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3441; RMG #22735 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.773899 + Ea: 1.143 + b: 3.328 +- equation: HO2(9) + [CH2]C1CO1(1811) <=> O2(2) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3442; RMG #22740 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 3.062323 + Ea: 9.354 + b: 3.295 +- equation: '[CH2]C1CO1(1811) + C3H8(243) <=> C3H6O1-2(262) + NC3H7(244)' + note: |- + Reaction index: Chemkin #3443; RMG #22746 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), NC3H7(244); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: C2H6(38) + [CH2]C1CO1(1811) <=> C2H5(29) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3444; RMG #22752 + Template reaction: H_Abstraction + Flux pairs: C2H6(38), C2H5(29); [CH2]C1CO1(1811), C3H6O1-2(262); + 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 + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: CH3(17) + C3H6O1-2(262) <=> CH4(18) + [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3445; RMG #22758 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C3H6O1-2(262), [CH2]C1CO1(1811); + From training reaction 751 used for C/H3/Cs\H\Cs\O;C_methyl + Exact match found for rate rule [C/H3/Cs\H\Cs\O;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 1.419 + Ea: 11.05 + b: 3.6 +- equation: C2H5(29) + [CH2]C1CO1(1811) <=> C2H4(22) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3446; RMG #22764 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 93581100000000.0 + Ea: 0.0 + b: -0.389 +- equation: '[CH2]C1CO1(1811) + NC3H7O2H(249) <=> C3H6O1-2(262) + NC3H7O2(248)' + note: |- + Reaction index: Chemkin #3447; RMG #22767 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + PC4H9O2H(331) <=> C3H6O1-2(262) + PC4H9O2(330)' + note: |- + Reaction index: Chemkin #3448; RMG #22772 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + C5H11O2H-1(578) <=> C3H6O1-2(262) + C5H11O2-1(577)' + note: |- + Reaction index: Chemkin #3449; RMG #22777 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + [CH2]C1CO1(1811) <=> CH3CH2OO(41) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3450; RMG #22782 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + PC4H9O2H(331) <=> C3H6O1-2(262) + C4H8OOH1-3(363)' + note: |- + Reaction index: Chemkin #3451; RMG #22791 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-3(363); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + NC3H7(244) <=> C3H6(247) + C3H6O1-2(262)' + note: |- + Reaction index: Chemkin #3452; RMG #22794 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + IC3H7(245) <=> C3H6(247) + C3H6O1-2(262)' + note: |- + Reaction index: Chemkin #3453; RMG #22797 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + C5H11O2H-1(578) <=> C3H6O1-2(262) + C5H10OOH1-3(584)' + note: |- + Reaction index: Chemkin #3454; RMG #22800 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + CCCCCCOO(908) <=> C3H6O1-2(262) + CCCCCCO[O](909)' + note: |- + Reaction index: Chemkin #3455; RMG #22803 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + PC4H9(328) <=> C3H6O1-2(262) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #3456; RMG #22809 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + SC4H9(329) <=> C3H6O1-2(262) + C4H8-1(334)' + note: |- + Reaction index: Chemkin #3457; RMG #22812 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + NC3H7O2H(249) <=> C3H6O1-2(262) + C3H6OOH1-3(260)' + note: |- + Reaction index: Chemkin #3458; RMG #22815 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-3(260); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs\OneNonDe;Cs_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs] + Euclidian distance = 2.8284271247461903 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2.0 + Ea: 7.717 + b: 3.57 +- equation: '[CH2]C1CO1(1811) + C3H8(243) <=> C3H6O1-2(262) + IC3H7(245)' + note: |- + Reaction index: Chemkin #3459; RMG #22818 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/Cs\H3/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.00184 + Ea: 7.0 + b: 4.34 +- equation: '[CH2]C1CO1(1811) + C5H11-1(562) <=> C3H6O1-2(262) + C5H10-1(565)' + note: |- + Reaction index: Chemkin #3460; RMG #22824 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C5H11-2(563) <=> C3H6O1-2(262) + C5H10-1(565)' + note: |- + Reaction index: Chemkin #3461; RMG #22827 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + SC4H9(329) <=> C3H6O1-2(262) + C4H8-2(335)' + note: |- + Reaction index: Chemkin #3462; RMG #22830 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + [CH2]CCCCC(873) <=> C3H6O1-2(262) + C6H12(898)' + note: |- + Reaction index: Chemkin #3463; RMG #22836 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C[CH]CCCC(904) <=> C3H6O1-2(262) + C6H12(898)' + note: |- + Reaction index: Chemkin #3464; RMG #22839 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + n-heptane(1) <=> C3H6O1-2(262) + C[CH]CCCCC(874)' + note: |- + Reaction index: Chemkin #3465; RMG #22842 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + n-heptane(1) <=> C3H6O1-2(262) + CC[CH]CCCC(871)' + note: |- + Reaction index: Chemkin #3466; RMG #22845 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C5H11O2H-1(578) <=> C3H6O1-2(262) + C5H10OOH1-4(585)' + note: |- + Reaction index: Chemkin #3467; RMG #22848 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + [CH2]CCCCCC(875) <=> C3H6O1-2(262) + C7H14(1099)' + note: |- + Reaction index: Chemkin #3468; RMG #22851 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C[CH]CCCCC(874) <=> C3H6O1-2(262) + C7H14(1099)' + note: |- + Reaction index: Chemkin #3469; RMG #22854 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + n-heptane(1) <=> C3H6O1-2(262) + CCC[CH]CCC(872)' + note: |- + Reaction index: Chemkin #3470; RMG #22857 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + n-heptane(1) <=> C3H6O1-2(262) + [CH2]CCCCCC(875)' + note: |- + Reaction index: Chemkin #3471; RMG #22860 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), [CH2]CCCCCC(875); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: '[CH2]C1CO1(1811) + PC4H9O2H(331) <=> C3H6O1-2(262) + C4H8OOH1-4(364)' + note: |- + Reaction index: Chemkin #3472; RMG #22866 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), C4H8OOH1-4(364); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: CH3O(25) + [CH2]C1CO1(1811) <=> CH2O(15) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3473; RMG #22872 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1246) <=> C3H6O1-2(262) + C7H15O2(1247)' + note: |- + Reaction index: Chemkin #3474; RMG #22875 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1255) <=> C3H6O1-2(262) + C7H15O2(1256)' + note: |- + Reaction index: Chemkin #3475; RMG #22878 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + [CH2]C1CO1(1811) <=> CH3OO(27) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3476; RMG #22886 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -7.3 to -7.3 kJ/mol. + rate-constant: + A: 0.0006391396 + Ea: -1.737 + b: 4.352 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1293) <=> C3H6O1-2(262) + C7H15O2(1294)' + note: |- + Reaction index: Chemkin #3477; RMG #22889 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_sec;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1293) <=> C3H6O1-2(262) + C7H15O2(1558)' + note: |- + Reaction index: Chemkin #3478; RMG #22897 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + CCCCCCCOO(1115) <=> C3H6O1-2(262) + C7H15O2(1283)' + note: |- + Reaction index: Chemkin #3479; RMG #22905 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [ROOH_pri;C_rad/H2/Cs] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: '[CH2]C1CO1(1811) + CCC[CH]CCC(872) <=> C3H6O1-2(262) + C7H14(1160)' + note: |- + Reaction index: Chemkin #3480; RMG #22908 + Template reaction: Disproportionation + Flux pairs: CCC[CH]CCC(872), C7H14(1160); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 7883400000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + CC[CH]CCCC(871) <=> C3H6O1-2(262) + C7H14(1160)' + note: |- + Reaction index: Chemkin #3481; RMG #22911 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + NC3H7O2H(249) <=> C3H6O1-2(262) + C3H6OOH1-2(259)' + note: |- + Reaction index: Chemkin #3482; RMG #22914 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), C3H6OOH1-2(259); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C[CH]CCCCC(874) <=> C3H6O1-2(262) + C7H14(1101)' + note: |- + Reaction index: Chemkin #3483; RMG #22917 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1101); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + CC[CH]CCCC(871) <=> C3H6O1-2(262) + C7H14(1101)' + note: |- + Reaction index: Chemkin #3484; RMG #22920 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C3H6(247) <=> C3H5-A(246) + C3H6O1-2(262)' + note: |- + Reaction index: Chemkin #3485; RMG #22929 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002961351 + Ea: 4.565 + b: 4.545 +- data: + - - 9.187 + - 1.5 + - -7.603e-05 + - -3.566e-05 + - - -0.9932 + - 0.0001441 + - 8.829e-05 + - 4.14e-05 + - - -0.2819 + - -1.781e-05 + - -1.091e-05 + - -5.114e-06 + - - -0.04931 + - -7.539e-06 + - -4.621e-06 + - -2.168e-06 + - - 0.009208 + - -7.901e-07 + - -4.846e-07 + - -2.276e-07 + - - 0.01459 + - 3.608e-07 + - 2.211e-07 + - 1.037e-07 + equation: H(3) + [CH2]C1CO1(1811) <=> C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3486; RMG #116130 + PDep reaction: PDepNetwork #1776 + Flux pairs: H(3), C3H6O1-2(262); [CH2]C1CO1(1811), C3H6O1-2(262); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2]C1CO1(1811) + PC4H9O(360) <=> C3H6O1-2(262) + C[CH]CC[O](996)' + note: |- + Reaction index: Chemkin #3487; RMG #24590 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1246) <=> C3H6O1-2(262) + C7H15O2(1445)' + note: |- + Reaction index: Chemkin #3488; RMG #27788 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C4H8-1(334) <=> C3H6O1-2(262) + C4H71-3(336)' + note: |- + Reaction index: Chemkin #3489; RMG #29728 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001806 + Ea: 3.5 + b: 4.34 +- equation: '[CH2]C1CO1(1811) + C4H8-2(335) <=> C3H6O1-2(262) + C4H71-3(336)' + note: |- + Reaction index: Chemkin #3490; RMG #29734 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0002688723 + Ea: 4.527 + b: 4.649 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1255) <=> C3H6O1-2(262) + C7H15O2(1465)' + note: |- + Reaction index: Chemkin #3491; RMG #31588 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH2(19) + C3H6O1-2(262) <=> CH3(17) + [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3492; RMG #32270 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C3H6O1-2(262), [CH2]C1CO1(1811); + Estimated using template [C/H3/Cs\H\Cs\O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H\Cs\O;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2836.5 + Ea: 9.275 + b: 2.905 +- equation: '[CH2]C1CO1(1811) + C4H8-1(334) <=> C3H6O1-2(262) + C4H71-4(337)' + note: |- + Reaction index: Chemkin #3493; RMG #33845 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-4(337); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H3/Cs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0001630301 + Ea: 8.49 + b: 4.81 +- equation: '[CH2]C1CO1(1811) + C7H15O(1254) <=> C3H6O1-2(262) + C7H14O(2330)' + note: |- + Reaction index: Chemkin #3494; RMG #36039 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H15O(1245) <=> C3H6O1-2(262) + C7H14O(2126)' + note: |- + Reaction index: Chemkin #3495; RMG #36933 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3OOH(34) + [CH2]C1CO1(1811) <=> CH2OOH(35) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3496; RMG #37571 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH2OOH(35); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0002746363 + Ea: 6.621 + b: 4.602 +- equation: '[CH2]C1CO1(1811) + CCCCCCCOO(1115) <=> C3H6O1-2(262) + C7H15O2(1633)' + note: |- + Reaction index: Chemkin #3497; RMG #39267 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1255) <=> C3H6O1-2(262) + C7H15O2(1464)' + note: |- + Reaction index: Chemkin #3498; RMG #40337 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1464); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs\OneNonDe;Cs_rad] for rate rule [C/H3/Cs\H2\Cs|O;C_rad/H2/Cs] + Euclidian distance = 2.8284271247461903 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 2.0 + Ea: 7.717 + b: 3.57 +- equation: CH3CH2O(40) + [CH2]C1CO1(1811) <=> CH3CHO(39) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3499; RMG #42950 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: '[CH2]C1CO1(1811) + C7H15O(1292) <=> C3H6O1-2(262) + C7H14O(1601)' + note: |- + Reaction index: Chemkin #3500; RMG #44692 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.004327734 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H15O(1245) <=> C3H6O1-2(262) + C7H14O(2586)' + note: |- + Reaction index: Chemkin #3501; RMG #45678 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2586); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C5H11O-1(574) <=> C3H6O1-2(262) + C5H10O(953)' + note: |- + Reaction index: Chemkin #3502; RMG #50042 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H6O1-2(262) + C7H14O(2673) <=> [CH2]C1CO1(1811) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3503; RMG #51234 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C3H6O1-2(262), [CH2]C1CO1(1811); + Estimated using template [C/H3/Cs;O_rad/NonDeC] for rate rule [C/H3/Cs\H\Cs\O;O_rad/NonDeC] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 49037.75 + Ea: 4.67 + b: 2.26 +- equation: '[CH2]C1CO1(1811) + CCCCCCC[O](1296) <=> C3H6O1-2(262) + C7H14O(2673)' + note: |- + Reaction index: Chemkin #3504; RMG #51235 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H15O(1292) <=> C3H6O1-2(262) + C7H14O(2885)' + note: |- + Reaction index: Chemkin #3505; RMG #52291 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(2885); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.0003260601 + Ea: 8.49 + b: 4.81 +- equation: '[O]C[O](1343) + [CH2]C1CO1(1811) <=> OCHO(66) + C3H6O1-2(262)' + note: |- + Reaction index: Chemkin #3506; RMG #55727 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + [CH2]C1CO1(1811) <=> CO2(13) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3507; RMG #57279 + Template reaction: Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + [CH2]C1CO1(1811) <=> CH2CHO(44) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3508; RMG #60905 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.000515365 + Ea: 5.188 + b: 4.471 +- equation: '[CH2]C1CO1(1811) + C4H71-4(337) <=> C3H6O1-2(262) + BD(149)' + note: |- + Reaction index: Chemkin #3509; RMG #64581 + Template reaction: Disproportionation + Flux pairs: C4H71-4(337), BD(149); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C4H71-3(336) <=> C3H6O1-2(262) + BD(149)' + note: |- + Reaction index: Chemkin #3510; RMG #64582 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2]C1CO1(1811) + C7H15O2(1558) <=> C3H6O1-2(262) + C7H14O2(1598)' + note: |- + Reaction index: Chemkin #3511; RMG #68101 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + NC3H7O(325) <=> C2H5CHO(228) + C3H6O1-2(262)' + note: |- + Reaction index: Chemkin #3512; RMG #71858 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C3H6O1-2(262); [CH2]C1CO1(1811), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: '[CH2]C1CO1(1811) + PC4H9O(360) <=> C3H6O1-2(262) + NC3H7CHO(408)' + note: |- + Reaction index: Chemkin #3513; RMG #78381 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: '[CH2]C1CO1(1811) + C7H14O(1601) <=> C3H6O1-2(262) + C7H13O(2881)' + note: |- + Reaction index: Chemkin #3514; RMG #87489 + Template reaction: Disproportionation + Flux pairs: C7H14O(1601), C7H13O(2881); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 3941700000000.0 + Ea: 0.0 + b: -0.039 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1255) <=> C3H6O1-2(262) + C7H15O2(1463)' + note: |- + Reaction index: Chemkin #3515; RMG #92665 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1463); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1246) <=> C3H6O1-2(262) + C7H15O2(1444)' + note: |- + Reaction index: Chemkin #3516; RMG #95899 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1444); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- data: + - - 7.61 + - -7.411e-05 + - -4.542e-05 + - -2.13e-05 + - - 1.107 + - 9.489e-05 + - 5.815e-05 + - 2.727e-05 + - - 0.2379 + - -2.407e-05 + - -1.475e-05 + - -6.915e-06 + - - 0.0386 + - -1.772e-06 + - -1.087e-06 + - -5.104e-07 + - - 0.005632 + - 1.049e-06 + - 6.427e-07 + - 3.014e-07 + - - 0.0007792 + - 2.546e-07 + - 1.561e-07 + - 7.326e-08 + equation: H(3) + [CH2]C1CO1(1811) <=> O(7) + C3H6(247) + note: |- + Reaction index: Chemkin #3517; RMG #116133 + PDep reaction: PDepNetwork #1776 + Flux pairs: [CH2]C1CO1(1811), C3H6(247); H(3), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 7.007 + - -7.272e-05 + - -4.457e-05 + - -2.09e-05 + - - 1.462 + - 9.26e-05 + - 5.675e-05 + - 2.661e-05 + - - 0.2712 + - -2.327e-05 + - -1.426e-05 + - -6.686e-06 + - - 0.04509 + - -1.638e-06 + - -1.005e-06 + - -4.72e-07 + - - 0.008718 + - 9.373e-07 + - 5.744e-07 + - 2.694e-07 + - - 0.002084 + - 2.275e-07 + - 1.395e-07 + - 6.548e-08 + equation: H(3) + [CH2]C1CO1(1811) <=> CH2(19) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3518; RMG #116132 + PDep reaction: PDepNetwork #1776 + Flux pairs: [CH2]C1CO1(1811), CH3CHO(39); H(3), CH2(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.013 + - -9.665e-05 + - -5.923e-05 + - -2.778e-05 + - - 0.4969 + - 0.0001197 + - 7.334e-05 + - 3.439e-05 + - - 0.1036 + - -2.416e-05 + - -1.48e-05 + - -6.939e-06 + - - 0.01975 + - -4.681e-06 + - -2.87e-06 + - -1.347e-06 + - - 0.002988 + - 7.504e-07 + - 4.597e-07 + - 2.154e-07 + - - 6.5e-05 + - 4.93e-07 + - 3.022e-07 + - 1.418e-07 + equation: H(3) + [CH2]C1CO1(1811) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3519; RMG #116134 + PDep reaction: PDepNetwork #1776 + Flux pairs: [CH2]C1CO1(1811), CH2CHO(44); H(3), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 7.297 + - 1.5 + - -6.411e-05 + - -3.007e-05 + - - 0.1165 + - 0.0001276 + - 7.817e-05 + - 3.666e-05 + - - 0.01699 + - -2.324e-05 + - -1.424e-05 + - -6.675e-06 + - - 3.146e-05 + - -5.691e-06 + - -3.489e-06 + - -1.637e-06 + - - -0.0005152 + - 4.595e-07 + - 2.814e-07 + - 1.318e-07 + - - -9.218e-05 + - 5.444e-07 + - 3.337e-07 + - 1.565e-07 + equation: H(3) + [CH2]C1CO1(1811) <=> C3H6O(1009) + note: |- + Reaction index: Chemkin #3520; RMG #116131 + PDep reaction: PDepNetwork #1776 + Flux pairs: H(3), C3H6O(1009); [CH2]C1CO1(1811), C3H6O(1009); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: '[CH2]C1CO1(1811) + C7H15O3(5519) <=> C3H6O1-2(262) + C7H14O3(6606)' + note: |- + Reaction index: Chemkin #3521; RMG #104248 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 9.203 + - 1.461 + - -0.0232 + - -0.01036 + - - 0.2309 + - 0.004836 + - 0.002879 + - 0.001279 + - - -0.08217 + - -0.002659 + - -0.001503 + - -0.0006008 + - - -0.1071 + - 0.004247 + - 0.002481 + - 0.001063 + - - -0.0414 + - 0.003404 + - 0.001982 + - 0.000844 + - - 0.004614 + - 0.001829 + - 0.001048 + - 0.0004323 + equation: O(7) + C3H5-A(246) <=> [CH2]C1CO1(1811) + note: |- + Reaction index: Chemkin #3522; RMG #112224 + PDep reaction: PDepNetwork #222 + Flux pairs: O(7), [CH2]C1CO1(1811); C3H5-A(246), [CH2]C1CO1(1811); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.791 + - 1.721 + - -0.1536 + - -0.01115 + - - 0.2959 + - 0.5471 + - -0.0003161 + - -0.006116 + - - -0.2689 + - 0.1317 + - -0.0003385 + - -0.003295 + - - -0.1358 + - 0.04411 + - 0.00356 + - 0.0001663 + - - -0.0586 + - 0.01551 + - 0.002856 + - -0.0001153 + - - -0.01088 + - 0.005673 + - 0.001722 + - -0.0006782 + equation: '[CH2]C1CO1(1811) <=> C3H5O(274)' + note: |- + Reaction index: Chemkin #3523; RMG #116101 + PDep reaction: PDepNetwork #1775 + Flux pairs: [CH2]C1CO1(1811), C3H5O(274); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.9 + - 1.337 + - -0.09194 + - -0.03673 + - - 11.86 + - 0.01999 + - 0.0112 + - 0.004374 + - - -0.03704 + - -0.01025 + - -0.005001 + - -0.001372 + - - -0.06598 + - 0.01491 + - 0.007831 + - 0.002664 + - - -0.04828 + - 0.01253 + - 0.006572 + - 0.002233 + - - -0.02603 + - 0.007127 + - 0.003642 + - 0.001161 + equation: C3H5O(274) <=> CH2(19) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3524; RMG #116115 + PDep reaction: PDepNetwork #1685 + Flux pairs: C3H5O(274), CH2(19); C3H5O(274), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O2(2) + C3H5O(274) <=> HO2(9) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3525; RMG #1748 + Library reaction: CurranPentane + Flux pairs: C3H5O(274), C2H3CHO(226); O2(2), HO2(9); + rate-constant: + A: 1000000000000.0 + Ea: 6.0 + b: 0.0 +- equation: HO2(9) + C3H5-A(246) <=> H2O(8) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3526; RMG #1791 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C2H3CHO(226); HO2(9), H2O(8); + rate-constants: + - A: 1.09 + Ea: -3.421 + P: 0.01 atm + b: 3.01 + - A: 63.5 + Ea: -2.341 + P: 0.1 atm + b: 2.5 + - A: 605000.0 + Ea: 0.595 + P: 1.0 atm + b: 1.39 + - A: 310000.0 + Ea: 2.678 + P: 10.0 atm + b: 1.59 + - A: 5.07e-05 + Ea: 0.928 + P: 100.0 atm + b: 4.59 + type: pressure-dependent-Arrhenius +- equation: C3H5O(274) <=> H(3) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3527; RMG #1797 + Library reaction: CurranPentane + Flux pairs: C3H5O(274), H(3); C3H5O(274), C2H3CHO(226); + rate-constants: + - A: 3000000000000000.0 + Ea: 14.668 + P: 0.001 atm + b: -2.31 + - A: 1.5e+22 + Ea: 18.283 + P: 0.01 atm + b: -3.96 + - A: 1.95e+23 + Ea: 19.143 + P: 0.1 atm + b: -3.99 + - A: 1.15e+25 + Ea: 20.311 + P: 1.0 atm + b: -4.24 + - A: 1.76e+28 + Ea: 22.765 + P: 10.0 atm + b: -4.89 + - A: 1.41e+27 + Ea: 23.771 + P: 100.0 atm + b: -4.28 + - A: 2.57e+20 + Ea: 22.04 + P: 1000.0 atm + b: -2.06 + type: pressure-dependent-Arrhenius +- equation: O(7) + C3H5-A(246) <=> H(3) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3528; RMG #1914 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C2H3CHO(226); O(7), H(3); + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + C3H5-A(246) => H(3) + H(3) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3529; RMG #1915 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C2H3CHO(226); OH(6), H(3); OH(6), H(3); + rate-constants: + - A: 5.3e+37 + Ea: 29.306 + P: 0.1 atm + b: -6.71 + - A: 4.2e+32 + Ea: 30.126 + P: 1.0 atm + b: -5.16 + - A: 1.6e+20 + Ea: 26.33 + P: 10.0 atm + b: -1.56 + type: pressure-dependent-Arrhenius +- equation: O2(2) + C3H5-A(246) <=> OH(6) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3530; RMG #1923 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C2H3CHO(226); O2(2), OH(6); + rate-constants: + - A: 18200000000000.0 + Ea: 22.859 + P: 1.0 atm + b: -0.41 + - A: 24700000000000.0 + Ea: 23.017 + P: 10.0 atm + b: -0.45 + type: pressure-dependent-Arrhenius +- equation: O(7) + C4H71-3(336) <=> CH3(17) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3531; RMG #2198 + Library reaction: CurranPentane + Flux pairs: C4H71-3(336), C2H3CHO(226); O(7), CH3(17); + rate-constant: + A: 60300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + BD(149) <=> CH3(17) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3532; RMG #2226 + Library reaction: CurranPentane + Flux pairs: BD(149), C2H3CHO(226); OH(6), CH3(17); + rate-constant: + A: 1370000000000.0 + Ea: -1.04 + b: 0.0 +- equation: H(3) + CH3CHCHCHO(355) <=> CH3(17) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3533; RMG #2295 + Library reaction: CurranPentane + Flux pairs: CH3CHCHCHO(355), C2H3CHO(226); H(3), CH3(17); + rate-constant: + A: 4.0e+21 + Ea: 11.18 + b: -2.39 +- data: + - - 0.07511 + - 1.442 + - -0.03363 + - -0.01424 + - - 6.428 + - 0.03366 + - 0.01883 + - 0.007385 + - - 0.08806 + - -0.006055 + - -0.00315 + - -0.001032 + - - -0.01069 + - 0.003415 + - 0.001846 + - 0.0006696 + - - -0.03107 + - 0.002734 + - 0.001585 + - 0.000668 + - - -0.01837 + - 0.001055 + - 0.0006202 + - 0.0002696 + equation: C3H5O2(1740) <=> OH(6) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3534; RMG #100995 + PDep reaction: PDepNetwork #1527 + Flux pairs: C3H5O2(1740), OH(6); C3H5O2(1740), C2H3CHO(226); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: H(3) + C3H5O(274) <=> H2(4) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3535; RMG #112336 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: OH(6) + C3H5O(274) <=> H2O(8) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3536; RMG #112343 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: O(7) + C3H5O(274) <=> OH(6) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3537; RMG #112351 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: HO2(9) + C3H5O(274) <=> H2O2(10) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3538; RMG #112359 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + NC3H7(244) <=> C2H3CHO(226) + C3H8(243) + note: |- + Reaction index: Chemkin #3539; RMG #112406 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); NC3H7(244), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C2H5(29) + C3H5O(274) <=> C2H6(38) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3540; RMG #112442 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C2H5(29), C2H6(38); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH3(17) + C3H5O(274) <=> CH4(18) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3541; RMG #112474 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH3(17), CH4(18); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: C3H5O(274) + NC3H7O2(248) <=> C2H3CHO(226) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3542; RMG #112511 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); NC3H7O2(248), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + PC4H9O2(330) <=> C2H3CHO(226) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3543; RMG #112526 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); PC4H9O2(330), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C5H11O2-1(577) <=> C2H3CHO(226) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3544; RMG #112544 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C5H11O2-1(577), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3CH2OO(41) + C3H5O(274) <=> CH3CH2OOH(63) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3545; RMG #112562 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH3CH2OO(41), CH3CH2OOH(63); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C4H8OOH1-3(363) <=> C2H3CHO(226) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3546; RMG #112616 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C4H8OOH1-3(363), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C5H10OOH1-3(584) <=> C2H3CHO(226) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3547; RMG #112658 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C5H10OOH1-3(584), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + CCCCCCO[O](909) <=> C2H3CHO(226) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3548; RMG #112679 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CCCCCCO[O](909), CCCCCCOO(908); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C3H6OOH1-3(260) <=> C2H3CHO(226) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3549; RMG #112742 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C3H6OOH1-3(260), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + IC3H7(245) <=> C2H3CHO(226) + C3H8(243) + note: |- + Reaction index: Chemkin #3550; RMG #112760 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); IC3H7(245), C3H8(243); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C[CH]CCCCC(874) <=> C2H3CHO(226) + n-heptane(1) + note: |- + Reaction index: Chemkin #3551; RMG #112875 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C[CH]CCCCC(874), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + CC[CH]CCCC(871) <=> C2H3CHO(226) + n-heptane(1) + note: |- + Reaction index: Chemkin #3552; RMG #112899 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CC[CH]CCCC(871), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C5H10OOH1-4(585) <=> C2H3CHO(226) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3553; RMG #112923 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C5H10OOH1-4(585), C5H11O2H-1(578); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + CCC[CH]CCC(872) <=> C2H3CHO(226) + n-heptane(1) + note: |- + Reaction index: Chemkin #3554; RMG #112971 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CCC[CH]CCC(872), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + [CH2]CCCCCC(875) <=> C2H3CHO(226) + n-heptane(1) + note: |- + Reaction index: Chemkin #3555; RMG #112986 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); [CH2]CCCCCC(875), n-heptane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C4H8OOH1-4(364) <=> C2H3CHO(226) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3556; RMG #113048 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C4H8OOH1-4(364), PC4H9O2H(331); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C7H15O2(1247) <=> C2H3CHO(226) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3557; RMG #113084 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1247), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C7H15O2(1256) <=> C2H3CHO(226) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3558; RMG #113108 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1256), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: CH3OO(27) + C3H5O(274) <=> CH3OOH(34) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3559; RMG #113167 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH3OO(27), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C7H15O2(1294) <=> C2H3CHO(226) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3560; RMG #113176 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1294), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C7H15O2(1558) <=> C2H3CHO(226) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3561; RMG #113220 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1558), C7H16O2(1293); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H15O2(1283) <=> C2H3CHO(226) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3562; RMG #113265 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1283), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C3H6OOH1-2(259) <=> C2H3CHO(226) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3563; RMG #113340 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C3H6OOH1-2(259), NC3H7O2H(249); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5-A(246) + C3H5O(274) <=> C2H3CHO(226) + C3H6(247) + note: |- + Reaction index: Chemkin #3564; RMG #113385 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C3H5-A(246), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 25244360000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C[CH]CC[O](996) <=> C2H3CHO(226) + PC4H9O(360) + note: |- + Reaction index: Chemkin #3565; RMG #113451 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C[CH]CC[O](996), PC4H9O(360); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H15O2(1445) <=> C2H3CHO(226) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3566; RMG #113493 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1445), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C4H71-3(336) <=> C2H3CHO(226) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3567; RMG #113526 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C4H71-3(336), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C4H71-3(336) <=> C2H3CHO(226) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3568; RMG #113543 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C4H71-3(336), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C7H15O2(1465) <=> C2H3CHO(226) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3569; RMG #113599 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1465), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2(19) + C3H5O(274) <=> CH3(17) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3570; RMG #113636 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH2(19), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 11916920000.0 + Ea: 0.0 + b: 0.568 +- equation: C3H5O(274) + C4H71-4(337) <=> C2H3CHO(226) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3571; RMG #113654 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C4H71-4(337), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C7H14O(2330) <=> C2H3CHO(226) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3572; RMG #113718 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2330), C7H15O(1254); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H14O(2126) <=> C2H3CHO(226) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3573; RMG #113727 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2126), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2OOH(35) + C3H5O(274) <=> CH3OOH(34) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3574; RMG #113735 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH2OOH(35), CH3OOH(34); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H5O(274) + C7H15O2(1633) <=> C2H3CHO(226) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3575; RMG #113762 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1633), CCCCCCCOO(1115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H15O2(1464) <=> C2H3CHO(226) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3576; RMG #113789 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1464), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C7H14O(1601) <=> C2H3CHO(226) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3577; RMG #113900 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(1601), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H14O(2586) <=> C2H3CHO(226) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3578; RMG #113909 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2586), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H14O(2673) <=> C2H3CHO(226) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3579; RMG #114024 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2673), C7H15O(3066); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 18890160000.0 + Ea: 0.0 + b: 0.509 +- equation: C3H5O(274) + C7H14O(2673) <=> C2H3CHO(226) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #3580; RMG #114025 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2673), CCCCCCC[O](1296); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H14O(2885) <=> C2H3CHO(226) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3581; RMG #114034 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H14O(2885), C7H15O(1292); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: CH2CHO(44) + C3H5O(274) <=> CH3CHO(39) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3582; RMG #114139 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); CH2CHO(44), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- equation: C3H5O(274) + C7H15O2(1463) <=> C2H3CHO(226) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3583; RMG #114615 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1463), C7H16O2(1255); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C3H5O(274) + C7H15O2(1444) <=> C2H3CHO(226) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3584; RMG #114666 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); C7H15O2(1444), C7H16O2(1246); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: '[CH2][O](1697) + C3H5O(274) <=> CH3O(25) + C2H3CHO(226)' + note: |- + Reaction index: Chemkin #3585; RMG #114848 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); [CH2][O](1697), CH3O(25); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 10.21 + - -0.01713 + - -0.01036 + - -0.004744 + - - 1.363 + - 0.006635 + - 0.003967 + - 0.001778 + - - 0.2443 + - -0.002598 + - -0.001543 + - -0.0006831 + - - 0.04045 + - 0.001101 + - 0.0006544 + - 0.00029 + - - 0.003773 + - 0.001063 + - 0.0006414 + - 0.0002922 + - - -0.001491 + - 0.0005676 + - 0.0003414 + - 0.0001548 + equation: O(7) + C3H5O(274) <=> OH(6) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3586; RMG #114917 + PDep reaction: PDepNetwork #1691 + Flux pairs: C3H5O(274), C2H3CHO(226); O(7), OH(6); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C3H5O(274) + [CH2]C1CO1(1811) <=> C2H3CHO(226) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3587; RMG #116078 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); [CH2]C1CO1(1811), C3H6O1-2(262); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 12622180000000.0 + Ea: 0.0 + b: -0.199 +- data: + - - -6.207 + - 0.2669 + - -0.06378 + - 0.006591 + - - 12.12 + - 0.387 + - -0.07042 + - -0.001431 + - - -0.1978 + - 0.1757 + - -0.0097 + - -0.008013 + - - -0.07948 + - 0.04563 + - 0.01064 + - -0.003977 + - - -0.01961 + - -0.0008901 + - 0.007705 + - 0.0001664 + - - -0.0007318 + - -0.007282 + - 0.00187 + - 0.001056 + equation: C2H3CHO(226) <=> CO(12) + C2H4(22) + note: |- + Reaction index: Chemkin #3588; RMG #119483 + PDep reaction: PDepNetwork #1825 + Flux pairs: C2H3CHO(226), CO(12); C2H3CHO(226), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -4.24 + - -0.3418 + - -0.1413 + - -0.02719 + - - 10.72 + - 0.2097 + - 0.06896 + - 0.001172 + - - 0.07311 + - 0.05061 + - 0.0246 + - 0.006084 + - - 0.0166 + - 0.02818 + - 0.01229 + - 0.002693 + - - -0.004619 + - -0.002376 + - 0.001361 + - 0.001713 + - - -0.006938 + - -0.009224 + - -0.00285 + - 0.0002785 + equation: CH3OO(27) + C3H6O1-2(262) <=> CH3OO(27) + C3H6O(1009) + note: |- + Reaction index: Chemkin #3589; RMG #119769 + PDep reaction: PDepNetwork #245 + Flux pairs: C3H6O1-2(262), C3H6O(1009); CH3OO(27), CH3OO(27); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -12.44 + - -0.0353 + - -0.01836 + - -0.006636 + - - 13.89 + - 0.0395 + - 0.01905 + - 0.0059 + - - 0.1828 + - -0.01277 + - -0.005227 + - -0.001032 + - - 0.04153 + - 0.004569 + - 0.00192 + - 0.0004738 + - - 0.007547 + - 1.559e-06 + - 0.0001863 + - 0.0001558 + - - 0.001333 + - -0.0004255 + - -0.0002721 + - -0.0001212 + equation: CH3CHO(39) + CH3CHO(39) <=> CH2CHO(44) + CH3CH2O(40) + note: |- + Reaction index: Chemkin #3590; RMG #119849 + PDep reaction: PDepNetwork #481 + Flux pairs: CH3CHO(39), CH3CH2O(40); CH3CHO(39), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.95 + - 0.6947 + - -0.1302 + - -0.005069 + - - -0.09823 + - 0.5121 + - -0.01671 + - -0.02438 + - - -0.06637 + - 0.07474 + - 0.0292 + - -0.003816 + - - -0.04194 + - 0.02065 + - 0.01353 + - 0.0007094 + - - -0.02836 + - 0.01008 + - 0.00694 + - 0.0008543 + - - -0.01031 + - -0.0001803 + - 0.00277 + - 0.001123 + duplicate: true + equation: O2(2) + C4H71-3(336) <=> C4H7O2(2168) + note: |- + Reaction index: Chemkin #3591; RMG #31973 + PDep reaction: PDepNetwork #319 + Flux pairs: O2(2), C4H7O2(2168); C4H71-3(336), C4H7O2(2168); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.95 + - 0.6938 + - -0.1302 + - -0.005017 + - - -0.09789 + - 0.5119 + - -0.01679 + - -0.02437 + - - -0.06769 + - 0.07589 + - 0.02924 + - -0.003886 + - - -0.0427 + - 0.02114 + - 0.01365 + - 0.0006825 + - - -0.02828 + - 0.009944 + - 0.006967 + - 0.0008667 + - - -0.00991 + - -0.0004658 + - 0.002724 + - 0.001139 + duplicate: true + equation: O2(2) + C4H71-3(336) <=> C4H7O2(2168) + note: |- + Reaction index: Chemkin #3592; RMG #110359 + PDep reaction: PDepNetwork #320 + Flux pairs: O2(2), C4H7O2(2168); C4H71-3(336), C4H7O2(2168); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.05 + - -2.242e-06 + - -1.374e-06 + - -6.448e-07 + - - 14.52 + - 1.031e-06 + - 6.319e-07 + - 2.964e-07 + - - 0.2603 + - 1.414e-08 + - 8.666e-09 + - 4.066e-09 + - - 0.0419 + - 7.858e-09 + - 4.816e-09 + - 2.259e-09 + - - 0.006876 + - 2.418e-09 + - 1.482e-09 + - 6.952e-10 + - - 0.001716 + - 9.909e-10 + - 6.074e-10 + - 2.849e-10 + duplicate: true + equation: CH2O(15) + C2H3CHO(226) <=> [CH2][O](1697) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3593; RMG #122885 + PDep reaction: PDepNetwork #1862 + Flux pairs: C2H3CHO(226), C2H3CHO(226); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.23 + - -4.706e-06 + - -2.884e-06 + - -1.353e-06 + - - 14.14 + - 2.162e-06 + - 1.325e-06 + - 6.217e-07 + - - 0.2347 + - 2.225e-08 + - 1.364e-08 + - 6.399e-09 + - - 0.03125 + - 1.301e-08 + - 7.974e-09 + - 3.74e-09 + - - 0.00484 + - 3.072e-09 + - 1.883e-09 + - 8.832e-10 + - - 0.001481 + - 1.125e-09 + - 6.897e-10 + - 3.236e-10 + duplicate: true + equation: CH2O(15) + C2H3CHO(226) <=> [CH2][O](1697) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3594; RMG #122937 + PDep reaction: PDepNetwork #1861 + Flux pairs: C2H3CHO(226), C2H3CHO(226); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.26 + - 0.3505 + - -0.07233 + - 0.005095 + - - 11.35 + - 0.4555 + - -0.06327 + - -0.005935 + - - 0.05559 + - 0.1423 + - 0.005415 + - -0.007426 + - - -0.001932 + - 0.005676 + - 0.01244 + - -0.0006853 + - - 0.005617 + - -0.009475 + - 0.001991 + - 0.001285 + - - 0.0003287 + - 0.0009609 + - -0.001579 + - 0.0002293 + equation: CH2O(15) + C2H3CHO(226) <=> OC4H6O(478) + note: |- + Reaction index: Chemkin #3595; RMG #123053 + PDep reaction: PDepNetwork #1860 + Flux pairs: CH2O(15), OC4H6O(478); C2H3CHO(226), OC4H6O(478); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.74 + - -2.784e-06 + - -1.707e-06 + - -8.005e-07 + - - 13.76 + - 1.347e-06 + - 8.257e-07 + - 3.874e-07 + - - 0.2436 + - 1.084e-08 + - 6.642e-09 + - 3.116e-09 + - - 0.04067 + - 5.722e-09 + - 3.507e-09 + - 1.645e-09 + - - 0.007117 + - 1.36e-09 + - 8.333e-10 + - 3.909e-10 + - - 0.001903 + - 5.136e-10 + - 3.148e-10 + - 1.477e-10 + duplicate: true + equation: CH2O(15) + C2H3CHO(226) <=> [CH2][O](1697) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3596; RMG #123054 + PDep reaction: PDepNetwork #1860 + Flux pairs: C2H3CHO(226), C2H3CHO(226); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -18.35 + - -0.8161 + - -0.09976 + - 0.001926 + - - 13.84 + - 0.6518 + - -0.008773 + - -0.02002 + - - 0.2971 + - 0.06207 + - 0.04165 + - -0.002209 + - - 0.004899 + - -0.05124 + - 0.00673 + - 0.004697 + - - 0.0156 + - -0.01393 + - -0.005599 + - 0.0007766 + - - 0.0122 + - 0.006347 + - -0.001509 + - -0.0007246 + equation: CH2O(15) + C2H3CHO(226) <=> CO(12) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3597; RMG #123055 + PDep reaction: PDepNetwork #1860 + Flux pairs: C2H3CHO(226), C2H5CHO(228); CH2O(15), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -15.92 + - -0.9184 + - -0.09336 + - 0.002797 + - - 12.59 + - 0.6243 + - -0.03423 + - -0.01681 + - - 0.1158 + - 0.09939 + - 0.0333 + - -0.005628 + - - -0.04334 + - -0.03887 + - 0.01166 + - 0.003291 + - - 0.003601 + - -0.01678 + - -0.003348 + - 0.001306 + - - 0.01152 + - 0.004288 + - -0.002011 + - -0.0005206 + equation: CH2O(15) + C2H3CHO(226) <=> CH2CHO(44) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3598; RMG #123056 + PDep reaction: PDepNetwork #1860 + Flux pairs: C2H3CHO(226), CH2CHO(44); CH2O(15), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.34 + - -4.941e-06 + - -3.029e-06 + - -1.421e-06 + - - 15.13 + - 2.355e-06 + - 1.443e-06 + - 6.77e-07 + - - 0.1938 + - 4.133e-08 + - 2.533e-08 + - 1.188e-08 + - - 0.02542 + - 1.96e-08 + - 1.201e-08 + - 5.636e-09 + - - 0.004191 + - 4.487e-09 + - 2.75e-09 + - 1.29e-09 + - - 0.001419 + - 1.448e-09 + - 8.877e-10 + - 4.164e-10 + duplicate: true + equation: CH2O(15) + C2H3CHO(226) <=> [CH2][O](1697) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3599; RMG #123163 + PDep reaction: PDepNetwork #1859 + Flux pairs: C2H3CHO(226), C2H3CHO(226); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.18 + - -2.32e-06 + - -1.422e-06 + - -6.672e-07 + - - 14.61 + - 1.145e-06 + - 7.016e-07 + - 3.291e-07 + - - 0.2445 + - 4.987e-08 + - 3.057e-08 + - 1.434e-08 + - - 0.02985 + - 2.573e-08 + - 1.577e-08 + - 7.398e-09 + - - 0.002089 + - 9.08e-09 + - 5.565e-09 + - 2.611e-09 + - - -4.908e-05 + - 2.755e-09 + - 1.689e-09 + - 7.923e-10 + duplicate: true + equation: CH2O(15) + CH3CHCHCHO(355) <=> [CH2][O](1697) + CH3CHCHCHO(355) + note: |- + Reaction index: Chemkin #3600; RMG #123327 + PDep reaction: PDepNetwork #1402 + Flux pairs: CH3CHCHCHO(355), CH3CHCHCHO(355); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: O(7) + [CH2]CCCCC(873) <=> CCCCCC[O](907) + note: |- + Reaction index: Chemkin #3601; RMG #4741 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), CCCCCC[O](907); [CH2]CCCCC(873), CCCCCC[O](907); + Estimated using template [Y_rad;O_birad] for rate rule [C_rad/H2/Cs;O_birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination + Ea raised from -11.3 to -11.3 kJ/mol. + Ea raised from -11.3 to 0 kJ/mol. + rate-constant: + A: 2152248000.0 + Ea: 0.0 + b: 1.086 +- equation: O(7) + CCCCCC[O](907) <=> CCCCCCO[O](909) + note: |- + Reaction index: Chemkin #3602; RMG #6514 + Template reaction: Birad_R_Recombination + Flux pairs: CCCCCC[O](907), CCCCCCO[O](909); O(7), CCCCCCO[O](909); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. + rate-constant: + A: 1355705000.0 + Ea: 0.0 + b: 1.408 +- equation: CH2O(15) + C5H11-1(562) <=> CCCCCC[O](907) + note: |- + Reaction index: Chemkin #3603; RMG #13230 + Template reaction: R_Addition_MultipleBond + Flux pairs: C5H11-1(562), CCCCCC[O](907); CH2O(15), CCCCCC[O](907); + From training reaction 2759 used for CO-HH_O;CsJ-CsHH + Exact match found for rate rule [CO-HH_O;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 79400000000.0 + Ea: 6.7 + b: 0.0 +- equation: OH(6) + CCCCCC[O](907) <=> CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3604; RMG #73995 + Template reaction: R_Recombination + Flux pairs: OH(6), CCCCCCOO(908); CCCCCC[O](907), CCCCCCOO(908); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + rate-constant: + A: 20000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: '[CH2][O](1697) + C5H11-1(562) <=> CCCCCC[O](907)' + note: |- + Reaction index: Chemkin #3605; RMG #111835 + Template reaction: R_Recombination + Flux pairs: [CH2][O](1697), CCCCCC[O](907); C5H11-1(562), CCCCCC[O](907); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R + rate-constant: + A: 13674500000000.0 + Ea: 0.0 + b: -0.264 +- equation: C6H13O2(1144) <=> C6H13O2(1478) + note: |- + Reaction index: Chemkin #3606; RMG #14784 + Template reaction: intra_H_migration + Flux pairs: C6H13O2(1144), C6H13O2(1478); + From training reaction 261 used for R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC + Exact match found for rate rule [R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 67600000000.0 + Ea: 18.5 + b: 0.21 +- equation: CH2O(15) (+M) <=> H(3) + HCO(16) (+M) + high-P-rate-constant: + A: 8000000000000000.0 + Ea: 87.726 + b: 0.0 + low-P-rate-constant: + A: 1.3e+36 + Ea: 93.932 + b: -5.5 + note: |- + Reaction index: Chemkin #3607; RMG #64 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H(3); CH2O(15), HCO(16); + Reaction library: 'NOx2018' + type: falloff +- duplicate: true + equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) + note: |- + Reaction index: Chemkin #3608; RMG #66 + Library reaction: NOx2018 + rate-constants: + - A: 7.4e+23 + Ea: 16.379 + P: 0.04 atm + b: -2.732 + - A: 1.4e+23 + Ea: 17.519 + P: 1.0 atm + b: -2.355 + - A: 7.3e+23 + Ea: 17.634 + P: 10.0 atm + b: -2.665 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) + note: |- + Reaction index: Chemkin #3609; RMG #66 + Library reaction: NOx2018 + rate-constants: + - A: 21000000000.0 + Ea: 3.72 + P: 0.04 atm + b: 1.057 + - A: 1600000000000000.0 + Ea: 5.682 + P: 1.0 atm + b: -0.444 + - A: 4200000000.0 + Ea: 3.591 + P: 10.0 atm + b: 1.294 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) + note: |- + Reaction index: Chemkin #3610; RMG #68 + Library reaction: NOx2018 + rate-constant: + A: 5.6e+31 + Ea: 19.968 + b: -5.189 +- duplicate: true + equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) + note: |- + Reaction index: Chemkin #3611; RMG #68 + Library reaction: NOx2018 + rate-constant: + A: 1400000000000000.0 + Ea: 4.011 + b: -0.53 +- equation: OH(6) + CH2O(15) <=> H2O(8) + HCO(16) + note: |- + Reaction index: Chemkin #3612; RMG #70 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); OH(6), H2O(8); + rate-constants: + - A: 3600000000.0 + Ea: -0.206 + P: 0.04 atm + b: 1.167 + - A: 1900000000.0 + Ea: -0.302 + P: 1.0 atm + b: 1.256 + - A: 1100000000.0 + Ea: -0.392 + P: 10.0 atm + b: 1.33 + type: pressure-dependent-Arrhenius +- equation: HO2(9) + CH2O(15) <=> H2O2(10) + HCO(16) + note: |- + Reaction index: Chemkin #3613; RMG #72 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); HO2(9), H2O2(10); + rate-constant: + A: 440000000.0 + Ea: 12.129 + b: 1.298 +- duplicate: true + equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) + note: |- + Reaction index: Chemkin #3614; RMG #74 + Library reaction: NOx2018 + rate-constant: + A: 1.8e+16 + Ea: 45.4 + b: -0.639 +- duplicate: true + equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) + note: |- + Reaction index: Chemkin #3615; RMG #74 + Library reaction: NOx2018 + rate-constant: + A: 660000000.0 + Ea: 37.324 + b: 1.36 +- Troe: + A: 0.103 + T1: 10900.0 + T2: 4550.0 + T3: 139.0 + efficiencies: + CH4(18): 5.0 + CO(12): 1.5 + CO2(13): 3.0 + H2(4): 2.0 + H2O(8): 15.0 + He(5): 1.3 + N2: 1.5 + O2(2): 1.5 + equation: HCO(16) (+M) <=> H(3) + CO(12) (+M) + high-P-rate-constant: + A: 4.9e+16 + Ea: 19.724 + b: -0.93 + low-P-rate-constant: + A: 7.4e+21 + Ea: 19.383 + b: -2.36 + note: |- + Reaction index: Chemkin #3616; RMG #76 + Library reaction: NOx2018 + Flux pairs: HCO(16), H(3); HCO(16), CO(12); + Reaction library: 'NOx2018' + type: falloff +- equation: H(3) + HCO(16) <=> H2(4) + CO(12) + note: |- + Reaction index: Chemkin #3617; RMG #77 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); H(3), H2(4); + rate-constant: + A: 110000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + HCO(16) <=> OH(6) + CO(12) + note: |- + Reaction index: Chemkin #3618; RMG #78 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O(7), OH(6); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + HCO(16) <=> H(3) + CO2(13) + note: |- + Reaction index: Chemkin #3619; RMG #79 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); O(7), H(3); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: OH(6) + HCO(16) <=> H2O(8) + CO(12) + note: |- + Reaction index: Chemkin #3620; RMG #80 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); OH(6), H2O(8); + rate-constant: + A: 110000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + HCO(16) <=> HO2(9) + CO(12) + note: |- + Reaction index: Chemkin #3621; RMG #81 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O2(2), HO2(9); + rate-constant: + A: 6900000.0 + Ea: -1.369 + b: 1.9 +- equation: HO2(9) + HCO(16) <=> H(3) + OH(6) + CO2(13) + note: |- + Reaction index: Chemkin #3622; RMG #82 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); HO2(9), H(3); HO2(9), OH(6); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + HCO(16) <=> CO(12) + CH2O(15) + note: |- + Reaction index: Chemkin #3623; RMG #83 + Library reaction: NOx2018 + Flux pairs: HCO(16), CH2O(15); HCO(16), CO(12); + rate-constant: + A: 27000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + CH3(17) <=> HCO(16) + CH4(18) + note: |- + Reaction index: Chemkin #3624; RMG #110 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); CH3(17), CH4(18); + rate-constant: + A: 350000.0 + Ea: 6.234 + b: 2.157 +- equation: HCO(16) + CH3(17) <=> CO(12) + CH4(18) + note: |- + Reaction index: Chemkin #3625; RMG #112 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); CH3(17), CH4(18); + rate-constants: + - A: 2.9e+18 + Ea: 2.134 + P: 0.05 atm + b: -1.84 + - A: 8.7e+18 + Ea: 2.684 + P: 0.1 atm + b: -1.97 + - A: 1.8e+20 + Ea: 4.781 + P: 1.0 atm + b: -2.3 + - A: 1.1e+21 + Ea: 7.417 + P: 10.0 atm + b: -2.45 + type: pressure-dependent-Arrhenius +- equation: HCO(16) + CH3OO(27) <=> H(3) + CO2(13) + CH3O(25) + note: |- + Reaction index: Chemkin #3626; RMG #206 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CO2(13); HCO(16), H(3); HCO(16), CH3O(25); + rate-constant: + A: 30000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + CH3OO(27) <=> HCO(16) + CH3OOH(34) + note: |- + Reaction index: Chemkin #3627; RMG #208 + Library reaction: NOx2018 + Flux pairs: CH3OO(27), CH3OOH(34); CH2O(15), HCO(16); + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: HCO(16) + C2H6(38) <=> CH2O(15) + C2H5(29) + note: |- + Reaction index: Chemkin #3628; RMG #246 + Library reaction: NOx2018 + Flux pairs: C2H6(38), C2H5(29); HCO(16), CH2O(15); + rate-constant: + A: 2.3 + Ea: 16.933 + b: 3.74 +- equation: HCO(16) + C2H5(29) <=> CO(12) + C2H6(38) + note: |- + Reaction index: Chemkin #3629; RMG #247 + Library reaction: NOx2018 + Flux pairs: C2H5(29), C2H6(38); HCO(16), CO(12); + rate-constant: + A: 43000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C2H5(29) <=> CH3(17) + CH2CHO(44) + note: |- + Reaction index: Chemkin #3630; RMG #248 + Library reaction: NOx2018 + Flux pairs: C2H5(29), CH2CHO(44); HCO(16), CH3(17); + rate-constants: + - A: 9.2e+17 + Ea: 2.505 + P: 0.001 atm + b: -1.299 + - A: 1.1e+18 + Ea: 2.569 + P: 0.01 atm + b: -1.321 + - A: 5.7e+18 + Ea: 3.185 + P: 0.1 atm + b: -1.518 + - A: 6.5e+21 + Ea: 6.023 + P: 1.0 atm + b: -2.352 + - A: 1.9e+25 + Ea: 10.576 + P: 10.0 atm + b: -3.249 + - A: 6.5e+22 + Ea: 12.647 + P: 100.0 atm + b: -2.443 + type: pressure-dependent-Arrhenius +- equation: O(7) + C2H4(22) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3631; RMG #255 + Library reaction: NOx2018 + Flux pairs: C2H4(22), HCO(16); O(7), CH3(17); + rate-constant: + A: 5.9e+17 + Ea: 2.891 + b: -1.717 +- Troe: + A: 0.18 + T1: 168000.0 + T2: 1580000.0 + T3: 462.0 + efficiencies: + C2H6(38): 4.23 + CH4(18): 4.23 + CO(12): 2.14 + CO2(13): 2.86 + H2(4): 2.86 + H2O(8): 8.57 + N2: 1.43 + equation: CH3CHO(39) (+M) <=> HCO(16) + CH3(17) (+M) + high-P-rate-constant: + A: 2.7e+22 + Ea: 86.355 + b: -1.74 + low-P-rate-constant: + A: 1.1e+59 + Ea: 95.912 + b: -11.3 + note: |- + Reaction index: Chemkin #3632; RMG #380 + Library reaction: NOx2018 + Flux pairs: CH3CHO(39), HCO(16); CH3CHO(39), CH3(17); + Reaction library: 'NOx2018' + type: falloff +- duplicate: true + equation: H(3) + CH2CHO(44) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3633; RMG #458 + Library reaction: NOx2018 + rate-constants: + - A: 5.0e+20 + Ea: 3.994 + P: 0.01 atm + b: -2.063 + - A: 6.5e+21 + Ea: 4.936 + P: 0.1 atm + b: -2.371 + - A: 1.0e+33 + Ea: 17.064 + P: 1.0 atm + b: -5.363 + - A: 1.8e+40 + Ea: 24.518 + P: 10.0 atm + b: -7.368 + - A: 1.2e+32 + Ea: 22.682 + P: 100.0 atm + b: -4.93 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + CH2CHO(44) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3634; RMG #458 + Library reaction: NOx2018 + rate-constants: + - A: 3.0e+28 + Ea: 12.362 + P: 0.01 atm + b: -4.169 + - A: 4.0e+29 + Ea: 13.304 + P: 0.1 atm + b: -4.477 + - A: 1.2e+27 + Ea: 9.085 + P: 1.0 atm + b: -3.851 + - A: 2.7e+28 + Ea: 13.264 + P: 10.0 atm + b: -4.075 + - A: 1.97e+24 + Ea: 14.305 + P: 100.0 atm + b: -2.822 + type: pressure-dependent-Arrhenius +- equation: O(7) + CH2CHO(44) <=> HCO(16) + CH2O(15) + note: |- + Reaction index: Chemkin #3635; RMG #461 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CH2O(15); O(7), HCO(16); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + CH2CHO(44) <=> OH(6) + HCO(16) + CH2O(15) + note: |- + Reaction index: Chemkin #3636; RMG #466 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), CH2O(15); HO2(9), OH(6); HO2(9), HCO(16); + rate-constant: + A: 31000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2(19) + CH2CHO(44) <=> HCO(16) + C2H4(22) + note: |- + Reaction index: Chemkin #3637; RMG #468 + Library reaction: NOx2018 + Flux pairs: CH2CHO(44), C2H4(22); CH2(19), HCO(16); + rate-constant: + A: 50000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + CH3CH2OO(41) <=> HCO(16) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #3638; RMG #530 + Library reaction: NOx2018 + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); CH2O(15), HCO(16); + rate-constant: + A: 41000.0 + Ea: 10.206 + b: 2.5 +- equation: HCO(16) + HCO(16) => H2(4) + CO(12) + CO(12) + note: |- + Reaction index: Chemkin #3639; RMG #1456 + Library reaction: CurranPentane + Flux pairs: HCO(16), CO(12); HCO(16), H2(4); HCO(16), CO(12); + rate-constant: + A: 3000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + CH2(19) <=> OH(6) + HCO(16) + note: |- + Reaction index: Chemkin #3640; RMG #1485 + Library reaction: CurranPentane + Flux pairs: CH2(19), HCO(16); O2(2), OH(6); + rate-constant: + A: 10600000000000.0 + Ea: 1.5 + b: 0.0 +- equation: HCO(16) + C2H5(29) <=> C2H5CHO(228) + note: |- + Reaction index: Chemkin #3641; RMG #1566 + Library reaction: CurranPentane + Flux pairs: HCO(16), C2H5CHO(228); C2H5(29), C2H5CHO(228); + rate-constant: + A: 18100000000000.0 + Ea: 0.0 + b: 0.0 +- equation: O(7) + C3H6(247) <=> HCO(16) + C2H5(29) + note: |- + Reaction index: Chemkin #3642; RMG #1764 + Library reaction: CurranPentane + Flux pairs: C3H6(247), C2H5(29); O(7), HCO(16); + rate-constant: + A: 7450000.0 + Ea: 0.183 + b: 1.88 +- equation: C3H5O(274) <=> HCO(16) + C2H4(22) + note: |- + Reaction index: Chemkin #3643; RMG #1798 + Library reaction: CurranPentane + Flux pairs: C3H5O(274), HCO(16); C3H5O(274), C2H4(22); + rate-constants: + - A: 6.62e+16 + Ea: 13.197 + P: 0.001 atm + b: -2.84 + - A: 1.26e+20 + Ea: 15.469 + P: 0.01 atm + b: -3.53 + - A: 2.13e+21 + Ea: 16.585 + P: 0.1 atm + b: -3.64 + - A: 1.07e+24 + Ea: 18.985 + P: 1.0 atm + b: -4.16 + - A: 8.42e+25 + Ea: 22.383 + P: 10.0 atm + b: -4.4 + - A: 1.86e+21 + Ea: 23.659 + P: 100.0 atm + b: -2.73 + - A: 475000000.0 + Ea: 20.923 + P: 1000.0 atm + b: 1.14 + type: pressure-dependent-Arrhenius +- equation: HCO(16) + C3H5-A(246) <=> CO(12) + C3H6(247) + note: |- + Reaction index: Chemkin #3644; RMG #1924 + Library reaction: CurranPentane + Flux pairs: C3H5-A(246), C3H6(247); HCO(16), CO(12); + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + NC3H7O2(248) <=> HCO(16) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3645; RMG #2038 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(248), NC3H7O2H(249); CH2O(15), HCO(16); + rate-constant: + A: 5600000000000.0 + Ea: 13.6 + b: 0.0 +- equation: H(3) + CH3CHCHCHO(355) <=> HCO(16) + C3H6(247) + note: |- + Reaction index: Chemkin #3646; RMG #2296 + Library reaction: CurranPentane + Flux pairs: CH3CHCHCHO(355), C3H6(247); H(3), HCO(16); + rate-constant: + A: 4.0e+21 + Ea: 11.18 + b: -2.39 +- equation: CH2O(15) + PC4H9O2(330) <=> HCO(16) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3647; RMG #2390 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(330), PC4H9O2H(331); CH2O(15), HCO(16); + rate-constant: + A: 5600000000000.0 + Ea: 13.6 + b: 0.0 +- equation: OH(6) + C5H10O1-3(594) => H2O(8) + HCO(16) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3648; RMG #3524 + Library reaction: CurranPentane + Flux pairs: C5H10O1-3(594), C4H8-1(334); OH(6), H2O(8); OH(6), HCO(16); + rate-constant: + A: 2500000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + C5H10O1-3(594) => H2O2(10) + HCO(16) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3649; RMG #3536 + Library reaction: CurranPentane + Flux pairs: C5H10O1-3(594), C4H8-1(334); HO2(9), H2O2(10); HO2(9), HCO(16); + rate-constant: + A: 5000000000000.0 + Ea: 17.7 + b: 0.0 +- equation: CH2(19) + CH2O(15) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3650; RMG #4238 + Library reaction: FFCM1(-) + Flux pairs: CH2O(15), HCO(16); CH2(19), CH3(17); + rate-constant: + A: 0.074 + Ea: 1.12 + b: 4.21 +- duplicate: true + equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) + note: |- + Reaction index: Chemkin #3651; RMG #4266 + Library reaction: NOx2018 + rate-constants: + - A: 7.4e+23 + Ea: 16.379 + P: 0.04 atm + b: -2.732 + - A: 1.4e+23 + Ea: 17.519 + P: 1.0 atm + b: -2.355 + - A: 7.3e+23 + Ea: 17.634 + P: 10.0 atm + b: -2.665 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) + note: |- + Reaction index: Chemkin #3652; RMG #4266 + Library reaction: NOx2018 + rate-constants: + - A: 21000000000.0 + Ea: 3.72 + P: 0.04 atm + b: 1.057 + - A: 1600000000000000.0 + Ea: 5.682 + P: 1.0 atm + b: -0.444 + - A: 4200000000.0 + Ea: 3.591 + P: 10.0 atm + b: 1.294 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) + note: |- + Reaction index: Chemkin #3653; RMG #4267 + Library reaction: NOx2018 + rate-constant: + A: 5.6e+31 + Ea: 19.968 + b: -5.189 +- duplicate: true + equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) + note: |- + Reaction index: Chemkin #3654; RMG #4267 + Library reaction: NOx2018 + rate-constant: + A: 1400000000000000.0 + Ea: 4.011 + b: -0.53 +- duplicate: true + equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) + note: |- + Reaction index: Chemkin #3655; RMG #4268 + Library reaction: NOx2018 + rate-constant: + A: 1.8e+16 + Ea: 45.4 + b: -0.639 +- duplicate: true + equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) + note: |- + Reaction index: Chemkin #3656; RMG #4268 + Library reaction: NOx2018 + rate-constant: + A: 660000000.0 + Ea: 37.324 + b: 1.36 +- duplicate: true + equation: H(3) + CH2CHO(44) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3657; RMG #4310 + Library reaction: NOx2018 + rate-constants: + - A: 5.0e+20 + Ea: 3.994 + P: 0.01 atm + b: -2.063 + - A: 6.5e+21 + Ea: 4.936 + P: 0.1 atm + b: -2.371 + - A: 1.0e+33 + Ea: 17.064 + P: 1.0 atm + b: -5.363 + - A: 1.8e+40 + Ea: 24.518 + P: 10.0 atm + b: -7.368 + - A: 1.2e+32 + Ea: 22.682 + P: 100.0 atm + b: -4.93 + type: pressure-dependent-Arrhenius +- duplicate: true + equation: H(3) + CH2CHO(44) <=> HCO(16) + CH3(17) + note: |- + Reaction index: Chemkin #3658; RMG #4310 + Library reaction: NOx2018 + rate-constants: + - A: 3.0e+28 + Ea: 12.362 + P: 0.01 atm + b: -4.169 + - A: 4.0e+29 + Ea: 13.304 + P: 0.1 atm + b: -4.477 + - A: 1.2e+27 + Ea: 9.085 + P: 1.0 atm + b: -3.851 + - A: 2.7e+28 + Ea: 13.264 + P: 10.0 atm + b: -4.075 + - A: 1.97e+24 + Ea: 14.305 + P: 100.0 atm + b: -2.822 + type: pressure-dependent-Arrhenius +- equation: CH2O(15) + NC3H7(244) <=> HCO(16) + C3H8(243) + note: |- + Reaction index: Chemkin #3659; RMG #13216 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + C2H5(29) <=> CH2O(15) + C2H4(22) + note: |- + Reaction index: Chemkin #3660; RMG #13272 + Template reaction: Disproportionation + Flux pairs: C2H5(29), C2H4(22); HCO(16), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 8670000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C5H11O2H-1(578) <=> CH2O(15) + C5H11O2-1(577) + note: |- + Reaction index: Chemkin #3661; RMG #13301 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); HCO(16), CH2O(15); + Estimated using template [ROOH_pri;CO_rad] for rate rule [ROOH_pri;CO_pri_rad] + Euclidian distance = 1.0 + family: H_Abstraction + rate-constant: + A: 0.0009569 + Ea: 42.343 + b: 4.45 +- equation: CH2O(15) + C4H8OOH1-3(363) <=> HCO(16) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3662; RMG #13348 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: HCO(16) + NC3H7(244) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #3663; RMG #13363 + Template reaction: Disproportionation + Flux pairs: NC3H7(244), C3H6(247); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + IC3H7(245) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #3664; RMG #13364 + Template reaction: Disproportionation + Flux pairs: IC3H7(245), C3H6(247); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C5H10OOH1-3(584) <=> HCO(16) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3665; RMG #13379 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + CCCCCCO[O](909) <=> HCO(16) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3666; RMG #13394 + Template reaction: H_Abstraction + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); CH2O(15), HCO(16); + Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 41200.0 + Ea: 10.21 + b: 2.5 +- equation: HCO(16) + PC4H9(328) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3667; RMG #13418 + Template reaction: Disproportionation + Flux pairs: PC4H9(328), C4H8-1(334); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + SC4H9(329) <=> CH2O(15) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3668; RMG #13419 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-1(334); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C3H6OOH1-3(260) <=> HCO(16) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3669; RMG #13432 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + C3H8(243) <=> CH2O(15) + IC3H7(245) + note: |- + Reaction index: Chemkin #3670; RMG #13439 + Template reaction: H_Abstraction + Flux pairs: C3H8(243), IC3H7(245); HCO(16), CH2O(15); + Matched reaction 334 HCO_r3 + C3H8 <=> CH2O + C3H7 in H_Abstraction/training + This reaction matched rate rule [CO_pri;C_rad/H/Cs\H3/Cs\H3] + family: H_Abstraction + rate-constant: + A: 10800000.0 + Ea: 40.86 + b: 1.9 +- equation: HCO(16) + C5H11-1(562) <=> CH2O(15) + C5H10-1(565) + note: |- + Reaction index: Chemkin #3671; RMG #13470 + Template reaction: Disproportionation + Flux pairs: C5H11-1(562), C5H10-1(565); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C5H11-2(563) <=> CH2O(15) + C5H10-1(565) + note: |- + Reaction index: Chemkin #3672; RMG #13471 + Template reaction: Disproportionation + Flux pairs: C5H11-2(563), C5H10-1(565); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + SC4H9(329) <=> CH2O(15) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3673; RMG #13482 + Template reaction: Disproportionation + Flux pairs: SC4H9(329), C4H8-2(335); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + [CH2]CCCCC(873) <=> CH2O(15) + C6H12(898) + note: |- + Reaction index: Chemkin #3674; RMG #13515 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCC(873), C6H12(898); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C[CH]CCCC(904) <=> CH2O(15) + C6H12(898) + note: |- + Reaction index: Chemkin #3675; RMG #13516 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCC(904), C6H12(898); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C[CH]CCCCC(874) <=> HCO(16) + n-heptane(1) + note: |- + Reaction index: Chemkin #3676; RMG #13535 + Template reaction: H_Abstraction + Flux pairs: C[CH]CCCCC(874), n-heptane(1); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + CC[CH]CCCC(871) <=> HCO(16) + n-heptane(1) + note: |- + Reaction index: Chemkin #3677; RMG #13552 + Template reaction: H_Abstraction + Flux pairs: CC[CH]CCCC(871), n-heptane(1); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C5H10OOH1-4(585) <=> HCO(16) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3678; RMG #13567 + Template reaction: H_Abstraction + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: HCO(16) + [CH2]CCCCCC(875) <=> CH2O(15) + C7H14(1099) + note: |- + Reaction index: Chemkin #3679; RMG #13588 + Template reaction: Disproportionation + Flux pairs: [CH2]CCCCCC(875), C7H14(1099); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C[CH]CCCCC(874) <=> CH2O(15) + C7H14(1099) + note: |- + Reaction index: Chemkin #3680; RMG #13589 + Template reaction: Disproportionation + Flux pairs: C[CH]CCCCC(874), C7H14(1099); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + CCC[CH]CCC(872) <=> HCO(16) + n-heptane(1) + note: |- + Reaction index: Chemkin #3681; RMG #13602 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + [CH2]CCCCCC(875) <=> HCO(16) + n-heptane(1) + note: |- + Reaction index: Chemkin #3682; RMG #13619 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: CH2O(15) + C4H8OOH1-4(364) <=> HCO(16) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3683; RMG #13657 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_rad/H2/Cs] for rate rule [CO_pri;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + CH3O(25) <=> CH2O(15) + CH2O(15) + note: |- + Reaction index: Chemkin #3684; RMG #13664 + Template reaction: Disproportionation + Flux pairs: CH3O(25), CH2O(15); HCO(16), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: CH2O(15) + C7H15O2(1247) <=> HCO(16) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3685; RMG #14199 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1247), C7H16O2(1246); CH2O(15), HCO(16); + Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 41200.0 + Ea: 10.21 + b: 2.5 +- equation: CH2O(15) + C7H15O2(1256) <=> HCO(16) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3686; RMG #14741 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1256), C7H16O2(1255); CH2O(15), HCO(16); + Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 41200.0 + Ea: 10.21 + b: 2.5 +- equation: CH2O(15) + C7H15O2(1294) <=> HCO(16) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3687; RMG #16263 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1294), C7H16O2(1293); CH2O(15), HCO(16); + Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 41200.0 + Ea: 10.21 + b: 2.5 +- equation: CH2O(15) + C7H15O2(1558) <=> HCO(16) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3688; RMG #17549 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1558), C7H16O2(1293); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H15O2(1283) <=> HCO(16) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3689; RMG #18642 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); CH2O(15), HCO(16); + Estimated using template [CO_pri;O_rad/NonDeO] for rate rule [CO_pri;OOC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 41200.0 + Ea: 10.21 + b: 2.5 +- equation: HCO(16) + CCC[CH]CCC(872) <=> CH2O(15) + C7H14(1160) + note: |- + Reaction index: Chemkin #3690; RMG #19902 + Template reaction: Disproportionation + Flux pairs: HCO(16), C7H14(1160); CCC[CH]CCC(872), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 1928000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CC[CH]CCCC(871) <=> CH2O(15) + C7H14(1160) + note: |- + Reaction index: Chemkin #3691; RMG #19903 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1160); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C3H6OOH1-2(259) <=> HCO(16) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3692; RMG #20525 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: HCO(16) + C[CH]CCCCC(874) <=> CH2O(15) + C7H14(1101) + note: |- + Reaction index: Chemkin #3693; RMG #21420 + Template reaction: Disproportionation + Flux pairs: HCO(16), C7H14(1101); C[CH]CCCCC(874), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CC[CH]CCCC(871) <=> CH2O(15) + C7H14(1101) + note: |- + Reaction index: Chemkin #3694; RMG #21421 + Template reaction: Disproportionation + Flux pairs: CC[CH]CCCC(871), C7H14(1101); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C3H5-A(246) <=> HCO(16) + C3H6(247) + note: |- + Reaction index: Chemkin #3695; RMG #22400 + Template reaction: H_Abstraction + Flux pairs: C3H5-A(246), C3H6(247); CH2O(15), HCO(16); + Estimated using average of templates [CO_H;C_rad/H2/Cd\H_Cd\H2] + [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 305247.4 + Ea: 9.715 + b: 1.975 +- equation: CH2O(15) + C[CH]CC[O](996) <=> HCO(16) + PC4H9O(360) + note: |- + Reaction index: Chemkin #3696; RMG #24367 + Template reaction: H_Abstraction + Flux pairs: C[CH]CC[O](996), PC4H9O(360); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H15O2(1445) <=> HCO(16) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3697; RMG #27567 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: HCO(16) + C4H8-1(334) <=> CH2O(15) + C4H71-3(336) + note: |- + Reaction index: Chemkin #3698; RMG #29197 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); HCO(16), CH2O(15); + Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;CO_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.5122478 + Ea: 3.275 + b: 3.911 +- equation: HCO(16) + C4H8-2(335) <=> CH2O(15) + C4H71-3(336) + note: |- + Reaction index: Chemkin #3699; RMG #29203 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); HCO(16), CH2O(15); + Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;CO_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 7225.366 + Ea: 5.994 + b: 2.901 +- equation: CH2O(15) + C7H15O2(1465) <=> HCO(16) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3700; RMG #31367 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1465), C7H16O2(1255); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C4H71-4(337) <=> HCO(16) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3701; RMG #33494 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: CH2O(15) + C7H14O(2330) <=> HCO(16) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3702; RMG #35828 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2330), C7H15O(1254); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H14O(2126) <=> HCO(16) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3703; RMG #36722 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + CH2OOH(35) <=> HCO(16) + CH3OOH(34) + note: |- + Reaction index: Chemkin #3704; RMG #37441 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 12.98364 + Ea: 9.04 + b: 3.38 +- equation: CH2O(15) + C7H15O2(1633) <=> HCO(16) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3705; RMG #39044 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H15O2(1464) <=> HCO(16) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3706; RMG #40116 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_rad/H2/Cs] for rate rule [CO_pri;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + CH3CH2O(40) <=> CH2O(15) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3707; RMG #42729 + Template reaction: Disproportionation + Flux pairs: CH3CH2O(40), CH3CHO(39); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C7H14O(1601) <=> HCO(16) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3708; RMG #44481 + Template reaction: H_Abstraction + Flux pairs: C7H14O(1601), C7H15O(1292); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H14O(2586) <=> HCO(16) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3709; RMG #45469 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2586), C7H15O(1245); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- data: + - - -9.95 + - -1.359 + - -0.1569 + - -0.01105 + - - 13.58 + - 0.6854 + - -0.006647 + - 0.0005071 + - - -0.06841 + - 0.121 + - 0.008241 + - -0.004365 + - - -0.1518 + - -0.01525 + - 0.01099 + - -0.001016 + - - -0.02215 + - -0.002652 + - 0.001456 + - 0.00096 + - - 0.008741 + - 0.01357 + - -0.0004464 + - 5.288e-05 + equation: CH2O(15) + C4H8-1(334) <=> HCO(16) + PC4H9(328) + note: |- + Reaction index: Chemkin #3710; RMG #49130 + PDep reaction: PDepNetwork #158 + Flux pairs: C4H8-1(334), PC4H9(328); CH2O(15), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -8.166 + - -0.2762 + - -0.162 + - -0.004564 + - - 13.74 + - 0.5962 + - 0.005919 + - -0.004053 + - - -0.2106 + - 0.1304 + - 3.71e-05 + - 0.001186 + - - -0.132 + - -0.007379 + - 0.002981 + - -0.000294 + - - 0.005413 + - -0.009577 + - 0.00101 + - 7.753e-06 + - - 0.01771 + - 0.005228 + - 8.9e-05 + - 0.0001635 + equation: C5H10O1-3(594) <=> HCO(16) + PC4H9(328) + note: |- + Reaction index: Chemkin #3711; RMG #49144 + PDep reaction: PDepNetwork #198 + Flux pairs: C5H10O1-3(594), HCO(16); C5H10O1-3(594), PC4H9(328); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + C5H11O-1(574) <=> CH2O(15) + C5H10O(953) + note: |- + Reaction index: Chemkin #3712; RMG #49763 + Template reaction: Disproportionation + Flux pairs: C5H11O-1(574), C5H10O(953); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 12.99 + - 0.05791 + - -0.01879 + - 0.002648 + - - -0.4196 + - 0.1029 + - -0.0324 + - 0.004105 + - - -0.1139 + - 0.07235 + - -0.02055 + - 0.001607 + - - -0.04638 + - 0.0403 + - -0.009124 + - -0.0003116 + - - -0.01984 + - 0.01801 + - -0.002391 + - -0.0008658 + - - -0.008153 + - 0.006829 + - -5.553e-05 + - -0.0005651 + equation: HCO(16) + PC4H9(328) <=> C5H10O(953) + note: |- + Reaction index: Chemkin #3713; RMG #128686 + PDep reaction: PDepNetwork #2030 + Flux pairs: HCO(16), C5H10O(953); PC4H9(328), C5H10O(953); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2O(15) + C7H14O(2673) <=> HCO(16) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3714; RMG #51023 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); CH2O(15), HCO(16); + From training reaction 368 used for CO_pri;O_rad/NonDeC + Exact match found for rate rule [CO_pri;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 102000000000.0 + Ea: 2.98 + b: 0.0 +- equation: CH2O(15) + C7H14O(2673) <=> HCO(16) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #3715; RMG #51024 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H14O(2885) <=> HCO(16) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3716; RMG #52091 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + [O]C[O](1343) <=> OCHO(66) + CH2O(15) + note: |- + Reaction index: Chemkin #3717; RMG #55423 + Template reaction: Disproportionation + Flux pairs: [O]C[O](1343), OCHO(66); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- data: + - - 9.42 + - 1.496 + - -0.002521 + - -0.001176 + - - 0.1453 + - 0.001476 + - 0.0008998 + - 0.0004182 + - - 0.01389 + - 0.0001899 + - 0.0001162 + - 5.438e-05 + - - 0.002057 + - 2.661e-05 + - 1.634e-05 + - 7.686e-06 + - - 0.0003152 + - 4.446e-06 + - 2.733e-06 + - 1.289e-06 + - - -2.257e-05 + - 1.363e-06 + - 8.355e-07 + - 3.922e-07 + equation: O(7) + HCO(16) <=> OCHO(66) + note: |- + Reaction index: Chemkin #3718; RMG #128681 + PDep reaction: PDepNetwork #2028 + Flux pairs: O(7), OCHO(66); HCO(16), OCHO(66); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + OCHO(66) <=> CO2(13) + CH2O(15) + note: |- + Reaction index: Chemkin #3719; RMG #56990 + Template reaction: Disproportionation + Flux pairs: OCHO(66), CO2(13); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH2O(15) + CH2CHO(44) <=> HCO(16) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3720; RMG #60404 + Template reaction: H_Abstraction + Flux pairs: CH2CHO(44), CH3CHO(39); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 12.98364 + Ea: 9.04 + b: 3.38 +- data: + - - 8.511 + - 1.5 + - -0.0001644 + - -7.701e-05 + - - 1.156 + - -0.00042 + - -0.0002572 + - -0.0001205 + - - 0.04436 + - -0.0002221 + - -0.000136 + - -6.363e-05 + - - -0.04593 + - -7.387e-05 + - -4.517e-05 + - -2.11e-05 + - - -0.03862 + - -2.219e-06 + - -1.308e-06 + - -5.707e-07 + - - -0.01163 + - 1.727e-05 + - 1.06e-05 + - 4.987e-06 + equation: HCO(16) + CH2(19) <=> CH2CHO(44) + note: |- + Reaction index: Chemkin #3721; RMG #128768 + PDep reaction: PDepNetwork #2057 + Flux pairs: HCO(16), CH2CHO(44); CH2(19), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 9.116 + - -1.29 + - -0.05158 + - 0.003489 + - - 2.216 + - 0.3349 + - -0.07417 + - 0.001973 + - - -0.0501 + - 0.1655 + - -0.02272 + - -0.004368 + - - -0.1332 + - 0.04417 + - 0.004736 + - -0.004047 + - - -0.009017 + - 0.00338 + - 0.005843 + - -0.0007406 + - - 0.01604 + - 0.001652 + - 0.0007785 + - 0.0005733 + equation: HCO(16) + PC4H9(328) <=> CH2CHO(44) + NC3H7(244) + note: |- + Reaction index: Chemkin #3722; RMG #128687 + PDep reaction: PDepNetwork #2030 + Flux pairs: PC4H9(328), NC3H7(244); HCO(16), CH2CHO(44); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + C4H71-4(337) <=> CH2O(15) + BD(149) + note: |- + Reaction index: Chemkin #3723; RMG #64361 + Template reaction: Disproportionation + Flux pairs: HCO(16), BD(149); C4H71-4(337), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H71-3(336) <=> CH2O(15) + BD(149) + note: |- + Reaction index: Chemkin #3724; RMG #64362 + Template reaction: Disproportionation + Flux pairs: C4H71-3(336), BD(149); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HO2(9) + HCO(16) <=> H2O2(10) + CO(12) + note: |- + Reaction index: Chemkin #3725; RMG #66159 + Template reaction: CO_Disproportionation + Flux pairs: HO2(9), H2O2(10); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CC[CH]CCCC(871) <=> CO(12) + n-heptane(1) + note: |- + Reaction index: Chemkin #3726; RMG #66165 + Template reaction: CO_Disproportionation + Flux pairs: CC[CH]CCCC(871), n-heptane(1); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CCC[CH]CCC(872) <=> CO(12) + n-heptane(1) + note: |- + Reaction index: Chemkin #3727; RMG #66166 + Template reaction: CO_Disproportionation + Flux pairs: CCC[CH]CCC(872), n-heptane(1); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C[CH]CCCCC(874) <=> CO(12) + n-heptane(1) + note: |- + Reaction index: Chemkin #3728; RMG #66167 + Template reaction: CO_Disproportionation + Flux pairs: C[CH]CCCCC(874), n-heptane(1); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + [CH2]CCCCCC(875) <=> CO(12) + n-heptane(1) + note: |- + Reaction index: Chemkin #3729; RMG #66168 + Template reaction: CO_Disproportionation + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CH2(19) <=> CO(12) + CH3(17) + note: |- + Reaction index: Chemkin #3730; RMG #66211 + Template reaction: CO_Disproportionation + Flux pairs: CH2(19), CH3(17); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C + rate-constant: + A: 40000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H71-3(336) <=> CO(12) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3731; RMG #66342 + Template reaction: CO_Disproportionation + Flux pairs: C4H71-3(336), C4H8-1(334); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H71-4(337) <=> CO(12) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3732; RMG #66343 + Template reaction: CO_Disproportionation + Flux pairs: C4H71-4(337), C4H8-1(334); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H71-3(336) <=> CO(12) + C4H8-2(335) + note: |- + Reaction index: Chemkin #3733; RMG #66385 + Template reaction: CO_Disproportionation + Flux pairs: C4H71-3(336), C4H8-2(335); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1247) <=> CO(12) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3734; RMG #66617 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1247), C7H16O2(1246); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1445) <=> CO(12) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3735; RMG #66620 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1445), C7H16O2(1246); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1444) <=> CO(12) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3736; RMG #66621 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1444), C7H16O2(1246); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + [CH2]C1CO1(1811) <=> CO(12) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3737; RMG #66676 + Template reaction: CO_Disproportionation + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + NC3H7O2(248) <=> CO(12) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3738; RMG #66682 + Template reaction: CO_Disproportionation + Flux pairs: NC3H7O2(248), NC3H7O2H(249); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C3H6OOH1-2(259) <=> CO(12) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3739; RMG #66683 + Template reaction: CO_Disproportionation + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C3H6OOH1-3(260) <=> CO(12) + NC3H7O2H(249) + note: |- + Reaction index: Chemkin #3740; RMG #66685 + Template reaction: CO_Disproportionation + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + IC3H7(245) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #3741; RMG #66727 + Template reaction: CO_Disproportionation + Flux pairs: IC3H7(245), C3H8(243); HCO(16), CO(12); + Matched reaction 8 HCO + iC3H7 <=> CO + C3H8_i in CO_Disproportionation/training + This reaction matched rate rule [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R] + family: CO_Disproportionation + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + NC3H7(244) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #3742; RMG #66728 + Template reaction: CO_Disproportionation + Flux pairs: NC3H7(244), C3H8(243); HCO(16), CO(12); + Matched reaction 7 HCO + nC3H7 <=> CO + C3H8_n in CO_Disproportionation/training + This reaction matched rate rule [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R] + family: CO_Disproportionation + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1256) <=> CO(12) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3743; RMG #66744 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1256), C7H16O2(1255); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1463) <=> CO(12) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3744; RMG #66747 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1463), C7H16O2(1255); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1465) <=> CO(12) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3745; RMG #66749 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1465), C7H16O2(1255); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1464) <=> CO(12) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3746; RMG #66751 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1464), C7H16O2(1255); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CH3CH2OO(41) <=> CO(12) + CH3CH2OOH(63) + note: |- + Reaction index: Chemkin #3747; RMG #66764 + Template reaction: CO_Disproportionation + Flux pairs: CH3CH2OO(41), CH3CH2OOH(63); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1294) <=> CO(12) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3748; RMG #66767 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1294), C7H16O2(1293); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1558) <=> CO(12) + C7H16O2(1293) + note: |- + Reaction index: Chemkin #3749; RMG #66770 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1558), C7H16O2(1293); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2126) <=> CO(12) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3750; RMG #66862 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2126), C7H15O(1245); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2586) <=> CO(12) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3751; RMG #66863 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2586), C7H15O(1245); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CH2CHO(44) <=> CO(12) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3752; RMG #66872 + Template reaction: CO_Disproportionation + Flux pairs: CH2CHO(44), CH3CHO(39); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + PC4H9O2(330) <=> CO(12) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3753; RMG #66915 + Template reaction: CO_Disproportionation + Flux pairs: PC4H9O2(330), PC4H9O2H(331); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H8OOH1-3(363) <=> CO(12) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3754; RMG #66917 + Template reaction: CO_Disproportionation + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C4H8OOH1-4(364) <=> CO(12) + PC4H9O2H(331) + note: |- + Reaction index: Chemkin #3755; RMG #66919 + Template reaction: CO_Disproportionation + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C[CH]CC[O](996) <=> CO(12) + PC4H9O(360) + note: |- + Reaction index: Chemkin #3756; RMG #66925 + Template reaction: CO_Disproportionation + Flux pairs: C[CH]CC[O](996), PC4H9O(360); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2330) <=> CO(12) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3757; RMG #66957 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2330), C7H15O(1254); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1283) <=> CO(12) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3758; RMG #67032 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1283), CCCCCCCOO(1115); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1633) <=> CO(12) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3759; RMG #67035 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1558) <=> CH2O(15) + C7H14O2(1598) + note: |- + Reaction index: Chemkin #3760; RMG #67777 + Template reaction: Disproportionation + Flux pairs: HCO(16), C7H14O2(1598); C7H15O2(1558), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + NC3H7O(325) <=> CH2O(15) + C2H5CHO(228) + note: |- + Reaction index: Chemkin #3761; RMG #71618 + Template reaction: Disproportionation + Flux pairs: NC3H7O(325), C2H5CHO(228); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2673) <=> CO(12) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #3762; RMG #73916 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CCCCCCO[O](909) <=> CO(12) + CCCCCCOO(908) + note: |- + Reaction index: Chemkin #3763; RMG #74826 + Template reaction: CO_Disproportionation + Flux pairs: CCCCCCO[O](909), CCCCCCOO(908); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2673) <=> CO(12) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3764; RMG #76325 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2673), C7H15O(3066); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_N-4CO->C + rate-constant: + A: 90300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(1601) <=> CO(12) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3765; RMG #77287 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(1601), C7H15O(1292); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2885) <=> CO(12) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3766; RMG #77288 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2885), C7H15O(1292); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R + rate-constant: + A: 60000000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 4.118 + - -0.896 + - -0.1446 + - -0.01066 + - - 3.854 + - 0.688 + - 0.01292 + - -0.01362 + - - -0.1175 + - 0.03997 + - 0.03945 + - -0.002328 + - - -0.1234 + - -0.06541 + - 0.002838 + - 0.005064 + - - -0.03509 + - -0.01217 + - -0.006437 + - 0.001203 + - - -0.0141 + - 0.008277 + - -0.000567 + - -0.0005566 + equation: HCO(16) + NC3H7(244) <=> CH2O(15) + C3H6(247) + note: |- + Reaction index: Chemkin #3767; RMG #128713 + PDep reaction: PDepNetwork #2031 + Flux pairs: NC3H7(244), C3H6(247); HCO(16), CH2O(15); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.313 + - 0.282 + - -0.1671 + - -0.01274 + - - 3.534 + - 0.5964 + - -0.01725 + - -0.002108 + - - -0.1658 + - 0.1116 + - 0.02119 + - -0.006671 + - - -0.09926 + - -0.04494 + - 0.006792 + - 0.001419 + - - -0.004229 + - -0.02591 + - -0.00345 + - 0.001958 + - - 0.01357 + - -0.00351 + - -0.002589 + - 0.0002223 + equation: HCO(16) + NC3H7(244) <=> C4H8O1-3(358) + note: |- + Reaction index: Chemkin #3768; RMG #128709 + PDep reaction: PDepNetwork #2031 + Flux pairs: HCO(16), C4H8O1-3(358); NC3H7(244), C4H8O1-3(358); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.625 + - 0.7412 + - -0.1433 + - -0.01077 + - - 4.353 + - 0.6174 + - 0.04152 + - -0.01344 + - - 0.01244 + - 0.003817 + - 0.02816 + - 0.002148 + - - -0.1268 + - -0.06211 + - -0.004891 + - 0.002988 + - - -0.06074 + - -0.01081 + - -0.00545 + - 0.0001663 + - - -0.0267 + - 0.007773 + - 0.0002932 + - -0.0001832 + equation: C[CH]CC[O](996) <=> HCO(16) + NC3H7(244) + note: |- + Reaction index: Chemkin #3769; RMG #77419 + PDep reaction: PDepNetwork #257 + Flux pairs: C[CH]CC[O](996), HCO(16); C[CH]CC[O](996), NC3H7(244); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 3.612 + - 0.7452 + - -0.1433 + - -0.011 + - - 4.406 + - 0.6185 + - 0.0431 + - -0.0131 + - - -0.01718 + - 0.001489 + - 0.02764 + - 0.002075 + - - -0.1271 + - -0.06196 + - -0.004917 + - 0.003042 + - - -0.06027 + - -0.01051 + - -0.00547 + - 0.0001378 + - - -0.02666 + - 0.007883 + - 0.0003274 + - -0.0001898 + equation: C4H8O(1487) <=> HCO(16) + NC3H7(244) + note: |- + Reaction index: Chemkin #3770; RMG #77430 + PDep reaction: PDepNetwork #268 + Flux pairs: C4H8O(1487), HCO(16); C4H8O(1487), NC3H7(244); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 4.628 + - -0.9419 + - -0.1491 + - -0.01126 + - - 3.679 + - 0.6754 + - 0.004079 + - -0.01261 + - - -0.1645 + - 0.04326 + - 0.03501 + - -0.00366 + - - -0.1577 + - -0.06948 + - 0.002563 + - 0.004502 + - - -0.05477 + - -0.01737 + - -0.006931 + - 0.001362 + - - -0.02404 + - 0.005884 + - -0.001334 + - -0.0004926 + equation: HCO(16) + NC3H7(244) <=> C2H4(22) + CH3CHO(39) + note: |- + Reaction index: Chemkin #3771; RMG #128715 + PDep reaction: PDepNetwork #2031 + Flux pairs: NC3H7(244), CH3CHO(39); HCO(16), C2H4(22); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 10.24 + - -1.095 + - -0.06533 + - 0.00138 + - - 1.643 + - 0.5642 + - -0.06445 + - -0.006537 + - - -0.1361 + - 0.1787 + - 0.009992 + - -0.007732 + - - -0.1414 + - -0.005063 + - 0.01762 + - -0.0003087 + - - -0.01907 + - -0.02066 + - 0.002288 + - 0.001891 + - - 0.007927 + - -0.001259 + - -0.002325 + - 0.0001973 + equation: HCO(16) + NC3H7(244) <=> CH2CHO(44) + C2H5(29) + note: |- + Reaction index: Chemkin #3772; RMG #128712 + PDep reaction: PDepNetwork #2031 + Flux pairs: NC3H7(244), CH2CHO(44); HCO(16), C2H5(29); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 8.532 + - -1.029 + - -0.06987 + - 0.001124 + - - 2.601 + - 0.6248 + - -0.05671 + - -0.009277 + - - -0.01202 + - 0.1673 + - 0.02118 + - -0.007847 + - - -0.1059 + - -0.02197 + - 0.01885 + - 0.001108 + - - -0.008207 + - -0.02365 + - 0.0001836 + - 0.002092 + - - 0.009286 + - 0.0002022 + - -0.00272 + - -0.0001106 + equation: HCO(16) + NC3H7(244) <=> CO(12) + C3H8(243) + note: |- + Reaction index: Chemkin #3773; RMG #128711 + PDep reaction: PDepNetwork #2031 + Flux pairs: NC3H7(244), C3H8(243); HCO(16), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + PC4H9O(360) <=> CH2O(15) + NC3H7CHO(408) + note: |- + Reaction index: Chemkin #3774; RMG #78123 + Template reaction: Disproportionation + Flux pairs: PC4H9O(360), NC3H7CHO(408); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 12.89 + - 0.1568 + - -0.03411 + - 0.002085 + - - -0.5848 + - 0.2569 + - -0.05054 + - 0.001268 + - - -0.2042 + - 0.1402 + - -0.01818 + - -0.002467 + - - -0.07608 + - 0.04731 + - 0.00118 + - -0.002467 + - - -0.02264 + - 0.006973 + - 0.004008 + - -0.0005542 + - - -0.006145 + - -0.0002854 + - 0.001093 + - 0.0003992 + equation: HCO(16) + NC3H7(244) <=> NC3H7CHO(408) + note: |- + Reaction index: Chemkin #3775; RMG #128707 + PDep reaction: PDepNetwork #2031 + Flux pairs: HCO(16), NC3H7CHO(408); NC3H7(244), NC3H7CHO(408); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + C5H11O2-1(577) <=> CO(12) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3776; RMG #83313 + Template reaction: CO_Disproportionation + Flux pairs: C5H11O2-1(577), C5H11O2H-1(578); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C5H10OOH1-3(584) <=> CO(12) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3777; RMG #83314 + Template reaction: CO_Disproportionation + Flux pairs: C5H10OOH1-3(584), C5H11O2H-1(578); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C5H10OOH1-4(585) <=> CO(12) + C5H11O2H-1(578) + note: |- + Reaction index: Chemkin #3778; RMG #83316 + Template reaction: CO_Disproportionation + Flux pairs: C5H10OOH1-4(585), C5H11O2H-1(578); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CH3OO(27) <=> CO(12) + CH3OOH(34) + note: |- + Reaction index: Chemkin #3779; RMG #83510 + Template reaction: CO_Disproportionation + Flux pairs: CH3OO(27), CH3OOH(34); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C + rate-constant: + A: 51200000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + CH2OOH(35) <=> CO(12) + CH3OOH(34) + note: |- + Reaction index: Chemkin #3780; RMG #83511 + Template reaction: CO_Disproportionation + Flux pairs: CH2OOH(35), CH3OOH(34); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_Sp-5O-4C + rate-constant: + A: 10000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + [CH2][O](1697) <=> CO(12) + CH3O(25) + note: |- + Reaction index: Chemkin #3781; RMG #84664 + Template reaction: CO_Disproportionation + Flux pairs: [CH2][O](1697), CH3O(25); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O + rate-constant: + A: 2315680000000.0 + Ea: 0.0 + b: 0.274 +- equation: HCO(16) + C7H14O(1601) <=> CH2O(15) + C7H13O(2881) + note: |- + Reaction index: Chemkin #3782; RMG #87091 + Template reaction: Disproportionation + Flux pairs: HCO(16), C7H13O(2881); C7H14O(1601), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CH2O(15) + C7H15O2(1463) <=> HCO(16) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3783; RMG #92445 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1463), C7H16O2(1255); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: CH2O(15) + C7H15O2(1444) <=> HCO(16) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3784; RMG #95680 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1444), C7H16O2(1246); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- data: + - - 11.04 + - -0.004362 + - -0.002667 + - -0.001245 + - - 0.5554 + - -0.001303 + - -0.0007939 + - -0.0003683 + - - -0.2451 + - 0.001007 + - 0.0006154 + - 0.000287 + - - -0.1451 + - 0.0007153 + - 0.0004357 + - 0.0002022 + - - -0.04257 + - 0.0001047 + - 6.366e-05 + - 2.945e-05 + - - -0.01438 + - -0.0001192 + - -7.239e-05 + - -3.338e-05 + equation: CH2(19) + C3H6O(1009) <=> HCO(16) + NC3H7(244) + note: |- + Reaction index: Chemkin #3785; RMG #98680 + PDep reaction: PDepNetwork #1499 + Flux pairs: C3H6O(1009), NC3H7(244); CH2(19), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.05 + - -0.001079 + - -0.0006611 + - -0.0003098 + - - 16.82 + - -0.0001423 + - -8.709e-05 + - -4.074e-05 + - - -0.01399 + - -0.0001496 + - -9.151e-05 + - -4.279e-05 + - - -0.08257 + - -0.0001113 + - -6.805e-05 + - -3.18e-05 + - - -0.0535 + - -1.389e-05 + - -8.456e-06 + - -3.921e-06 + - - -0.02451 + - 1.883e-05 + - 1.155e-05 + - 5.429e-06 + equation: CO(12) + CH3(17) <=> HCO(16) + CH2(19) + note: |- + Reaction index: Chemkin #3786; RMG #103037 + PDep reaction: PDepNetwork #1093 + Flux pairs: CO(12), HCO(16); CH3(17), CH2(19); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: HCO(16) + C7H15O3(5519) <=> CH2O(15) + C7H14O3(6606) + note: |- + Reaction index: Chemkin #3787; RMG #103926 + Template reaction: Disproportionation + Flux pairs: HCO(16), C7H14O3(6606); C7H15O3(5519), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C + rate-constant: + A: 181000000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - 7.578 + - 0.4568 + - -0.3051 + - -0.009082 + - - 1.737 + - 0.2424 + - 0.05196 + - 0.001453 + - - -0.1091 + - 0.02619 + - 0.008072 + - 0.001035 + - - -0.02907 + - 0.001334 + - -0.0002942 + - -0.0004156 + - - -0.00727 + - -0.0002603 + - -0.0004427 + - -0.0002812 + - - -0.001664 + - -3.948e-05 + - -0.000126 + - -9.418e-05 + equation: '[CH2][O](1697) <=> H(3) + HCO(16)' + note: |- + Reaction index: Chemkin #3788; RMG #112233 + PDep reaction: PDepNetwork #1590 + Flux pairs: [CH2][O](1697), H(3); [CH2][O](1697), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 5.866 + - -0.421 + - -0.1274 + - -0.01505 + - - 3.621 + - 0.4079 + - 0.08621 + - -0.006887 + - - 0.2042 + - -0.05167 + - 0.007024 + - 0.008019 + - - -0.08892 + - -0.03517 + - -0.0118 + - 2.726e-05 + - - -0.05711 + - 0.005481 + - -0.001326 + - -0.001096 + - - -0.02922 + - 0.006011 + - 0.002324 + - 0.0001768 + equation: '[CH2][O](1697) + C3H6(247) <=> HCO(16) + NC3H7(244)' + note: |- + Reaction index: Chemkin #3789; RMG #112331 + PDep reaction: PDepNetwork #1612 + Flux pairs: C3H6(247), NC3H7(244); [CH2][O](1697), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: CH2O(15) + [CH2]C1CO1(1811) <=> HCO(16) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #3790; RMG #115241 + Template reaction: H_Abstraction + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); CH2O(15), HCO(16); + Estimated using an average for rate rule [CO_pri;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 5500.0 + Ea: 5.86 + b: 2.81 +- equation: HCO(16) + C3H5O(274) <=> CH2O(15) + C2H3CHO(226) + note: |- + Reaction index: Chemkin #3791; RMG #117139 + Template reaction: Disproportionation + Flux pairs: C3H5O(274), C2H3CHO(226); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 964000000000.0 + Ea: 0.0 + b: 0.0 +- data: + - - -6.632 + - -0.27 + - -0.1237 + - -0.0298 + - - 12.12 + - 0.223 + - 0.09 + - 0.01206 + - - 0.006114 + - 0.02848 + - 0.0199 + - 0.009483 + - - -0.0409 + - -0.004658 + - -0.0002118 + - 0.001795 + - - -0.01186 + - -0.004887 + - -0.002342 + - -0.0005101 + - - -0.001217 + - -0.001646 + - -0.001043 + - -0.0004801 + equation: C2H4(22) + C2H3CHO(226) <=> HCO(16) + C4H71-4(337) + note: |- + Reaction index: Chemkin #3792; RMG #119679 + PDep reaction: PDepNetwork #1854 + Flux pairs: C2H3CHO(226), C4H71-4(337); C2H4(22), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -15.3 + - -4.706e-06 + - -2.884e-06 + - -1.353e-06 + - - 14.73 + - 2.162e-06 + - 1.325e-06 + - 6.217e-07 + - - 0.2557 + - 2.227e-08 + - 1.365e-08 + - 6.405e-09 + - - 0.04618 + - 1.302e-08 + - 7.98e-09 + - 3.744e-09 + - - 0.008849 + - 3.076e-09 + - 1.886e-09 + - 8.845e-10 + - - 0.001118 + - 1.127e-09 + - 6.909e-10 + - 3.241e-10 + equation: CH2O(15) + C2H3CHO(226) <=> HCO(16) + C3H5O(274) + note: |- + Reaction index: Chemkin #3793; RMG #122954 + PDep reaction: PDepNetwork #1861 + Flux pairs: C2H3CHO(226), C3H5O(274); CH2O(15), HCO(16); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -14.29 + - -2.99e-06 + - -1.833e-06 + - -8.597e-07 + - - 14.01 + - 1.476e-06 + - 9.049e-07 + - 4.245e-07 + - - 0.2614 + - 5.387e-09 + - 3.302e-09 + - 1.549e-09 + - - 0.03866 + - 5.616e-09 + - 3.442e-09 + - 1.615e-09 + - - 0.006448 + - 1.245e-09 + - 7.633e-10 + - 3.581e-10 + - - 0.001844 + - 5.337e-10 + - 3.271e-10 + - 1.534e-10 + duplicate: true + equation: CH2O(15) + CH3CHCHCHO(355) <=> [CH2][O](1697) + CH3CHCHCHO(355) + note: |- + Reaction index: Chemkin #3794; RMG #128641 + PDep reaction: PDepNetwork #1401 + Flux pairs: CH3CHCHCHO(355), CH3CHCHCHO(355); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -27.49 + - -4.939e-06 + - -3.027e-06 + - -1.42e-06 + - - 22.83 + - 2.278e-06 + - 1.396e-06 + - 6.549e-07 + - - 0.1484 + - 2.189e-08 + - 1.342e-08 + - 6.294e-09 + - - 0.0399 + - 1.364e-08 + - 8.358e-09 + - 3.921e-09 + - - 0.0104 + - 3.148e-09 + - 1.93e-09 + - 9.052e-10 + - - 0.002031 + - 1.161e-09 + - 7.116e-10 + - 3.338e-10 + equation: CH2O(15) + CH3CHCHCHO(355) <=> CO(12) + C[CH]CC[O](996) + note: |- + Reaction index: Chemkin #3795; RMG #128804 + PDep reaction: PDepNetwork #1400 + Flux pairs: CH3CHCHCHO(355), C[CH]CC[O](996); CH2O(15), CO(12); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -13.51 + - -4.94e-06 + - -3.028e-06 + - -1.42e-06 + - - 14.37 + - 2.277e-06 + - 1.396e-06 + - 6.548e-07 + - - 0.2252 + - 2.171e-08 + - 1.331e-08 + - 6.243e-09 + - - 0.02742 + - 1.359e-08 + - 8.328e-09 + - 3.907e-09 + - - 0.004548 + - 3.137e-09 + - 1.923e-09 + - 9.019e-10 + - - 0.001479 + - 1.158e-09 + - 7.096e-10 + - 3.329e-10 + duplicate: true + equation: CH2O(15) + CH3CHCHCHO(355) <=> [CH2][O](1697) + CH3CHCHCHO(355) + note: |- + Reaction index: Chemkin #3796; RMG #128805 + PDep reaction: PDepNetwork #1400 + Flux pairs: CH3CHCHCHO(355), CH3CHCHCHO(355); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C2H5CHO(228) + C4H8-1(334) <=> C7H14O(5124) + note: |- + Reaction index: Chemkin #3797; RMG #71364 + Template reaction: 2+2_cycloaddition + Flux pairs: C2H5CHO(228), C7H14O(5124); C4H8-1(334), C7H14O(5124); + Estimated from node Root + rate-constant: + A: 3.51258e+27 + Ea: 61.524 + b: -4.734 +- equation: C7H15O2(1463) <=> OH(6) + C7H14O(5124) + note: |- + Reaction index: Chemkin #3798; RMG #91916 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1463), C7H14O(5124); C7H15O2(1463), OH(6); + From training reaction 9 used for R3OO_SS;C_rad/H/NonDeC_intra;OOH + Exact match found for rate rule [R3OO_SS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 0 + family: Cyclic_Ether_Formation + rate-constant: + A: 204000000000.0 + Ea: 18.13 + b: 0.0 +- equation: C7H14O(2559) <=> C7H14O(2330) + note: |- + Reaction index: Chemkin #3799; RMG #35358 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2559), C7H14O(2330); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: H(3) + C7H14O(2559) <=> C7H15O(1254) + note: |- + Reaction index: Chemkin #3800; RMG #48016 + Template reaction: R_Recombination + Flux pairs: C7H14O(2559), C7H15O(1254); H(3), C7H15O(1254); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1254) <=> H2(4) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3801; RMG #48034 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H15O(1254) <=> H2O(8) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3802; RMG #48043 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H15O(1254), C7H14O(2559); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H15O(1254) <=> OH(6) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3803; RMG #48049 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H14O(2559) <=> HO2(9) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3804; RMG #48057 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H14O(2559) <=> O2(2) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3805; RMG #48069 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H14O(2559), C7H15O(1254); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H15O(1254) <=> C3H8(243) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3806; RMG #48090 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H15O(1254) <=> C2H6(38) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3807; RMG #48110 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H15O(1254) <=> CH4(18) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3808; RMG #48131 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H14O(2559) <=> C2H4(22) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3809; RMG #48150 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H14O(2559) <=> NC3H7O2(248) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3810; RMG #48161 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H14O(2559) <=> PC4H9O2(330) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3811; RMG #48171 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(2559) <=> C5H11O2-1(577) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3812; RMG #48182 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H14O(2559) <=> CH3CH2OO(41) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3813; RMG #48191 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H15O(1254) <=> PC4H9O2H(331) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3814; RMG #48227 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H14O(2559) <=> C3H6(247) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3815; RMG #48232 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H14O(2559) <=> C3H6(247) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3816; RMG #48238 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H14O(2559) <=> C5H10OOH1-3(584) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3817; RMG #48254 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCOO(908) + C7H14O(2559) <=> CCCCCCO[O](909) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3818; RMG #48267 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H14O(2559) <=> C4H8-1(334) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3819; RMG #48284 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(2559) <=> C4H8-1(334) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3820; RMG #48290 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H15O(1254) <=> NC3H7O2H(249) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3821; RMG #48305 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H15O(1254) <=> C3H8(243) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3822; RMG #48313 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H14O(2559) <=> C5H10-1(565) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3823; RMG #48331 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H14O(2559) <=> C5H10-1(565) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3824; RMG #48337 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H14O(2559) <=> C4H8-2(335) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3825; RMG #48348 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H14O(2559) <=> C6H12(898) + C7H15O(1254)' + note: |- + Reaction index: Chemkin #3826; RMG #48368 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H14O(2559) <=> C6H12(898) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3827; RMG #48374 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2559) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3828; RMG #48394 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3829; RMG #48407 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(2559) <=> C5H10OOH1-4(585) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3830; RMG #48419 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3831; RMG #48425 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2559) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3832; RMG #48431 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2559) + n-heptane(1) <=> CCC[CH]CCC(872) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3833; RMG #48449 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CCC[CH]CCC(872); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1254) <=> C7H14O(2559) + n-heptane(1)' + note: |- + Reaction index: Chemkin #3834; RMG #48462 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1254) <=> PC4H9O2H(331) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3835; RMG #48491 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H15O(1254), C7H14O(2559); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3O(25) + C7H14O(2559) <=> CH2O(15) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3836; RMG #48503 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C7H14O(2559) + C7H16O2(1246) <=> C7H15O(1254) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #3837; RMG #48521 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2559) + C7H16O2(1255) <=> C7H15O(1254) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #3838; RMG #48534 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + C7H14O(2559) <=> CH3OO(27) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3839; RMG #48558 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: C7H14O(2559) + C7H16O2(1293) <=> C7H15O(1254) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #3840; RMG #48569 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2559) + C7H16O2(1293) <=> C7H15O(1254) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #3841; RMG #48597 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + CCCCCCCOO(1115) <=> C7H15O(1254) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #3842; RMG #48621 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(2559) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3843; RMG #48635 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2559) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3844; RMG #48641 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H15O(1254) <=> NC3H7O2H(249) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3845; RMG #48659 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3846; RMG #48664 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2559) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3847; RMG #48670 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H14O(2559) <=> C3H5-A(246) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3848; RMG #48701 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O(360) + C7H14O(2559) <=> C[CH]CC[O](996) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3849; RMG #48735 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C7H16O2(1246) <=> C7H15O(1254) + C7H15O2(1445) + note: |- + Reaction index: Chemkin #3850; RMG #48790 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1445); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H14O(2559) <=> C4H71-3(336) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3851; RMG #48824 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H14O(2559) <=> C4H71-3(336) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3852; RMG #48829 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(2559) + C7H16O2(1255) <=> C7H15O(1254) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #3853; RMG #48853 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H15O(1254) <=> CH3(17) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3854; RMG #48862 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C4H71-4(337) + C7H15O(1254) <=> C4H8-1(334) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3855; RMG #48892 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(2559) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3856; RMG #48924 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C7H15O(1245) <=> C7H14O(2126) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3857; RMG #48940 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2126); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2OOH(35) + C7H15O(1254) <=> CH3OOH(34) + C7H14O(2559) + note: |- + Reaction index: Chemkin #3858; RMG #48948 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: C7H14O(2559) + CCCCCCCOO(1115) <=> C7H15O(1254) + C7H15O2(1633) + note: |- + Reaction index: Chemkin #3859; RMG #48973 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1633); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1254) + C7H15O2(1464) <=> C7H14O(2559) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3860; RMG #48988 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H15O(1254), C7H14O(2559); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + C7H14O(2559) <=> CH3CHO(39) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3861; RMG #49020 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2559) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3862; RMG #49046 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C7H15O(1245) <=> C7H14O(2586) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3863; RMG #49063 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1245), C7H14O(2586); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O-1(574) + C7H14O(2559) <=> C5H10O(953) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3864; RMG #50487 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2673) + C7H15O(1254) <=> C7H14O(2559) + C7H15O(3066) + note: |- + Reaction index: Chemkin #3865; RMG #51612 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2559) + CCCCCCC[O](1296) <=> C7H14O(2673) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3866; RMG #51613 + Template reaction: H_Abstraction + Flux pairs: CCCCCCC[O](1296), C7H14O(2673); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + C7H15O(1254) <=> C7H14O(2559) + C7H15O(1292) + note: |- + Reaction index: Chemkin #3867; RMG #52639 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H14O(2559) <=> OCHO(66) + C7H15O(1254)' + note: |- + Reaction index: Chemkin #3868; RMG #56188 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(2559) <=> CO2(13) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3869; RMG #57662 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + C7H14O(2559) <=> CH2CHO(44) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3870; RMG #61728 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: C4H71-4(337) + C7H14O(2559) <=> BD(149) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3871; RMG #64913 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H14O(2559) <=> BD(149) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3872; RMG #64914 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(2559) <=> CO(12) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3873; RMG #66954 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2559) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3874; RMG #68617 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C7H15O2(1558), C7H14O2(1598); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(2559) <=> C2H5CHO(228) + C4H8-1(334) + note: |- + Reaction index: Chemkin #3875; RMG #71348 + Template reaction: 1,4_Linear_birad_scission + Flux pairs: C7H14O(2559), C2H5CHO(228); C7H14O(2559), C4H8-1(334); + From training reaction 0 used for RJJ + Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission + rate-constant: + A: 5422380000000.0 + Ea: 12.45 + b: -0.045 +- equation: NC3H7O(325) + C7H14O(2559) <=> C2H5CHO(228) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3876; RMG #72249 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); NC3H7O(325), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(2559) <=> NC3H7CHO(408) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3877; RMG #78805 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); PC4H9O(360), NC3H7CHO(408); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2559) + C7H14O(1601) <=> C7H13O(2881) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3878; RMG #88115 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: OH(6) + C7H14O(2559) <=> C7H15O2(1463) + note: |- + Reaction index: Chemkin #3879; RMG #91898 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1463); C7H14O(2559), C7H15O2(1463); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(2559) + C7H16O2(1255) <=> C7H15O(1254) + C7H15O2(1463) + note: |- + Reaction index: Chemkin #3880; RMG #93072 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1463); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C7H16O2(1246) <=> C7H15O(1254) + C7H15O2(1444) + note: |- + Reaction index: Chemkin #3881; RMG #96306 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1444); C7H14O(2559), C7H15O(1254); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2559) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3882; RMG #104762 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C7H15O3(5519), C7H14O3(6606); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: '[CH2]C1CO1(1811) + C7H15O(1254) <=> C3H6O1-2(262) + C7H14O(2559)' + note: |- + Reaction index: Chemkin #3883; RMG #115644 + Template reaction: H_Abstraction + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); C7H15O(1254), C7H14O(2559); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H5O(274) + C7H14O(2559) <=> C2H3CHO(226) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3884; RMG #118254 + Template reaction: Disproportionation + Flux pairs: C7H14O(2559), C7H15O(1254); C3H5O(274), C2H3CHO(226); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2O(15) + C7H14O(2559) <=> HCO(16) + C7H15O(1254) + note: |- + Reaction index: Chemkin #3885; RMG #128026 + Template reaction: H_Abstraction + Flux pairs: CH2O(15), HCO(16); C7H14O(2559), C7H15O(1254); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: C7H14O(2559) <=> C7H14O(5124) + note: |- + Reaction index: Chemkin #3886; RMG #128890 + Template reaction: Birad_recombination + Flux pairs: C7H14O(2559), C7H14O(5124); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- data: + - - -13.71 + - -5.085e-06 + - -3.116e-06 + - -1.462e-06 + - - 15.46 + - 2.596e-06 + - 1.591e-06 + - 7.464e-07 + - - 0.1455 + - 5.118e-08 + - 3.137e-08 + - 1.472e-08 + - - 0.02143 + - 1.668e-08 + - 1.022e-08 + - 4.796e-09 + - - 0.004044 + - 1.906e-09 + - 1.168e-09 + - 5.48e-10 + - - 0.001416 + - 7.85e-10 + - 4.811e-10 + - 2.257e-10 + duplicate: true + equation: CH2O(15) + CH3CHCHCHO(355) <=> [CH2][O](1697) + CH3CHCHCHO(355) + note: |- + Reaction index: Chemkin #3887; RMG #131239 + PDep reaction: PDepNetwork #1399 + Flux pairs: CH3CHCHCHO(355), CH3CHCHCHO(355); CH2O(15), [CH2][O](1697); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- equation: C7H15O2(1247) <=> C7H15O2(1446) + note: |- + Reaction index: Chemkin #3888; RMG #13690 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1247), C7H15O2(1446); + From training reaction 267 used for R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC + Exact match found for rate rule [R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 2740000.0 + Ea: 18.17 + b: 0.99 +- equation: H(3) + C7H15O2(1446) <=> C7H16O2(1246) + note: |- + Reaction index: Chemkin #3889; RMG #18768 + Template reaction: R_Recombination + Flux pairs: C7H15O2(1446), C7H16O2(1246); H(3), C7H16O2(1246); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R + rate-constant: + A: 17663700000000.0 + Ea: 0.0 + b: 0.153 +- equation: H(3) + C7H16O2(1246) <=> H2(4) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3890; RMG #18775 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H16O2(1246) <=> H2O(8) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3891; RMG #18782 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H16O2(1246), C7H15O2(1446); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H16O2(1246) <=> OH(6) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3892; RMG #18789 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H15O2(1446) <=> HO2(9) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3893; RMG #18796 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H15O2(1446) <=> O2(2) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3894; RMG #18803 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H15O2(1446), C7H16O2(1246); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3895; RMG #18819 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H16O2(1246) <=> C2H6(38) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3896; RMG #18835 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H16O2(1246) <=> CH4(18) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3897; RMG #18851 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H15O2(1446) <=> C2H4(22) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3898; RMG #18866 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H15O2(1446) <=> NC3H7O2(248) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3899; RMG #18874 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H15O2(1446) <=> PC4H9O2(330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3900; RMG #18882 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H15O2(1446) <=> C5H11O2-1(577) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3901; RMG #18890 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H15O2(1446) <=> CH3CH2OO(41) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3902; RMG #18898 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3903; RMG #18922 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H15O2(1446) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3904; RMG #18929 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H15O2(1446) <=> C3H6(247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3905; RMG #18936 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H15O2(1446) <=> C5H10OOH1-3(584) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3906; RMG #18944 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H15O2(1446), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCOO(908) + C7H15O2(1446) <=> CCCCCCO[O](909) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3907; RMG #18952 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H15O2(1446) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3908; RMG #18967 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H15O2(1446) <=> C4H8-1(334) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3909; RMG #18974 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3910; RMG #18982 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H16O2(1246) <=> C3H8(243) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3911; RMG #18990 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H15O2(1446) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3912; RMG #19005 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H15O2(1446) <=> C5H10-1(565) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3913; RMG #19012 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H15O2(1446) <=> C4H8-2(335) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3914; RMG #19019 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H15O2(1446) <=> C6H12(898) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3915; RMG #19034 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H15O2(1446) <=> C6H12(898) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3916; RMG #19041 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1446) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3917; RMG #19048 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1446) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3918; RMG #19055 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H15O2(1446) <=> C5H10OOH1-4(585) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3919; RMG #19063 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O2(1446) <=> C7H14(1099) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3920; RMG #19070 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCCC(874) + C7H15O2(1446) <=> C7H14(1099) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3921; RMG #19077 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) + C7H16O2(1246) <=> C7H15O2(1446) + n-heptane(1) + note: |- + Reaction index: Chemkin #3922; RMG #19084 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H16O2(1246) <=> C7H15O2(1446) + n-heptane(1)' + note: |- + Reaction index: Chemkin #3923; RMG #19091 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H16O2(1246) <=> PC4H9O2H(331) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3924; RMG #19107 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H16O2(1246), C7H15O2(1446); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3O(25) + C7H15O2(1446) <=> CH2O(15) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3925; RMG #19123 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C7H15O2(1446) + C7H16O2(1246) <=> C7H15O2(1247) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3926; RMG #19130 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1446) + C7H16O2(1255) <=> C7H15O2(1256) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3927; RMG #19138 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + C7H15O2(1446) <=> CH3OO(27) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3928; RMG #19154 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: C7H15O2(1446) + C7H16O2(1293) <=> C7H15O2(1294) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3929; RMG #19162 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H15O2(1446) + C7H16O2(1293) <=> C7H15O2(1558) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3930; RMG #19178 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H15O2(1446), C7H16O2(1246); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1446) + CCCCCCCOO(1115) <=> C7H15O2(1283) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3931; RMG #19194 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CCC[CH]CCC(872) + C7H15O2(1446) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3932; RMG #20105 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1446) <=> C7H14(1160) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3933; RMG #20106 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H16O2(1246) <=> NC3H7O2H(249) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3934; RMG #20624 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C[CH]CCCCC(874) + C7H15O2(1446) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3935; RMG #21625 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: CC[CH]CCCC(871) + C7H15O2(1446) <=> C7H14(1101) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3936; RMG #21626 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H15O2(1446) <=> C3H5-A(246) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3937; RMG #22622 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O(360) + C7H15O2(1446) <=> C[CH]CC[O](996) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3938; RMG #24526 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1445) <=> C7H15O2(1446) + note: |- + Reaction index: Chemkin #3939; RMG #27034 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1445), C7H15O2(1446); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: C7H15O2(1445) + C7H16O2(1246) <=> C7H15O2(1446) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3940; RMG #27698 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H15O2(1446) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3941; RMG #29553 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H15O2(1446) <=> C4H71-3(336) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3942; RMG #29567 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H15O2(1446), C7H16O2(1246); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H15O2(1446) + C7H16O2(1255) <=> C7H15O2(1465) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3943; RMG #31498 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H16O2(1246) <=> CH3(17) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3944; RMG #32238 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C4H71-4(337) + C7H16O2(1246) <=> C4H8-1(334) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3945; RMG #33730 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H15O(1254) + C7H15O2(1446) <=> C7H14O(2330) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3946; RMG #35981 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2126) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3947; RMG #36875 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2OOH(35) + C7H16O2(1246) <=> CH3OOH(34) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3948; RMG #37522 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: C7H15O2(1633) + C7H16O2(1246) <=> C7H15O2(1446) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #3949; RMG #39177 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1464) + C7H16O2(1246) <=> C7H15O2(1446) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3950; RMG #40247 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H16O2(1246), C7H15O2(1446); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + C7H15O2(1446) <=> CH3CHO(39) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3951; RMG #42875 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H15O(1292) + C7H15O2(1446) <=> C7H14O(1601) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3952; RMG #44634 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3953; RMG #45620 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2586), C7H15O(1245); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O-1(574) + C7H15O2(1446) <=> C5H10O(953) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3954; RMG #49945 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2673) + C7H16O2(1246) <=> C7H15O(3066) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3955; RMG #51176 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H16O2(1246) <=> CCCCCCC[O](1296) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3956; RMG #51177 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + C7H16O2(1246) <=> C7H15O(1292) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3957; RMG #52235 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H15O2(1446) <=> OCHO(66) + C7H16O2(1246)' + note: |- + Reaction index: Chemkin #3958; RMG #55614 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H15O2(1446) <=> CO2(13) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3959; RMG #57142 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + C7H15O2(1446) <=> CH2CHO(44) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3960; RMG #60751 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); C7H15O2(1446), C7H16O2(1246); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: C4H71-4(337) + C7H15O2(1446) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3961; RMG #64509 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H15O2(1446) <=> BD(149) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3962; RMG #64510 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H15O2(1446) <=> CO(12) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3963; RMG #66622 + Template reaction: CO_Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H15O2(1558) + C7H15O2(1446) <=> C7H14O2(1598) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3964; RMG #67985 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C7H15O2(1558), C7H14O2(1598); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7O(325) + C7H15O2(1446) <=> C2H5CHO(228) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3965; RMG #71776 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); NC3H7O(325), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H15O2(1446) <=> NC3H7CHO(408) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3966; RMG #78290 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); PC4H9O(360), NC3H7CHO(408); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(1601) + C7H15O2(1446) <=> C7H13O(2881) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3967; RMG #87352 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O2(1463) + C7H16O2(1246) <=> C7H15O2(1446) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #3968; RMG #92575 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1463), C7H16O2(1255); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1444) <=> C7H15O2(1446) + note: |- + Reaction index: Chemkin #3969; RMG #95153 + Template reaction: intra_H_migration + Flux pairs: C7H15O2(1444), C7H15O2(1446); + From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1100000000.0 + Ea: 36.4 + b: 1.01 +- equation: C7H15O2(1444) + C7H16O2(1246) <=> C7H15O2(1446) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3970; RMG #95809 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1444), C7H16O2(1246); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1446) + C7H15O3(5519) <=> C7H14O3(6606) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3971; RMG #104133 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H15O2(1446), C7H16O2(1246); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: '[CH2]C1CO1(1811) + C7H16O2(1246) <=> C3H6O1-2(262) + C7H15O2(1446)' + note: |- + Reaction index: Chemkin #3972; RMG #115336 + Template reaction: H_Abstraction + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H5O(274) + C7H15O2(1446) <=> C2H3CHO(226) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3973; RMG #117426 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1446), C7H16O2(1246); C3H5O(274), C2H3CHO(226); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2O(15) + C7H15O2(1446) <=> HCO(16) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #3974; RMG #127635 + Template reaction: H_Abstraction + Flux pairs: CH2O(15), HCO(16); C7H15O2(1446), C7H16O2(1246); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: C7H14O(2559) + C7H16O2(1246) <=> C7H15O(1254) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #3975; RMG #130245 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2559), C7H15O(1254); C7H16O2(1246), C7H15O2(1446); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O2(1446) <=> OH(6) + C7H14O(8516) + note: |- + Reaction index: Chemkin #3976; RMG #131409 + Template reaction: Cyclic_Ether_Formation + Flux pairs: C7H15O2(1446), C7H14O(8516); C7H15O2(1446), OH(6); + Estimated using average of templates [RnOO;C_rad/H/NonDeC_intra;OOH] + [R5OO_SSSS;Cs_rad_intra;OOH] for rate rule [R5OO_SSSS;C_rad/H/NonDeC_intra;OOH] + Euclidian distance = 2.0 + family: Cyclic_Ether_Formation + rate-constant: + A: 9146046000.0 + Ea: 12.139 + b: 0.193 +- equation: C3H6(247) + C4H8O(1487) <=> C7H14O(1963) + note: |- + Reaction index: Chemkin #3977; RMG #24966 + Template reaction: R_Addition_MultipleBond + Flux pairs: C4H8O(1487), C7H14O(1963); C3H6(247), C7H14O(1963); + From training reaction 2911 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] + Euclidian distance = 0 + family: R_Addition_MultipleBond + rate-constant: + A: 5.808 + Ea: 6.156 + b: 2.985 +- equation: C7H14O(2126) <=> C7H14O(1963) + note: |- + Reaction index: Chemkin #3978; RMG #36253 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2126), C7H14O(1963); + From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 6760000000.0 + Ea: 38.0 + b: 0.88 +- equation: H(3) + C7H14O(1963) <=> C7H15O(1245) + note: |- + Reaction index: Chemkin #3979; RMG #41227 + Template reaction: R_Recombination + Flux pairs: C7H14O(1963), C7H15O(1245); H(3), C7H15O(1245); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O + rate-constant: + A: 2805150000000.0 + Ea: 0.0 + b: 0.315 +- equation: H(3) + C7H15O(1245) <=> H2(4) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3980; RMG #41242 + Template reaction: H_Abstraction + Flux pairs: H(3), H2(4); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 63.825 + Ea: 4.7 + b: 3.68 +- equation: OH(6) + C7H15O(1245) <=> H2O(8) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3981; RMG #41251 + Template reaction: H_Abstraction + Flux pairs: OH(6), H2O(8); C7H15O(1245), C7H14O(1963); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 14001150.0 + Ea: 0.471 + b: 1.6 +- equation: O(7) + C7H15O(1245) <=> OH(6) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3982; RMG #41257 + Template reaction: H_Abstraction + Flux pairs: O(7), OH(6); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1109.346 + Ea: 14.117 + b: 3.19 +- equation: H2O2(10) + C7H14O(1963) <=> HO2(9) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3983; RMG #41265 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002101105 + Ea: 0.542 + b: 4.133 +- equation: HO2(9) + C7H14O(1963) <=> O2(2) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3984; RMG #41277 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); C7H14O(1963), C7H15O(1245); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction + rate-constant: + A: 0.02759059 + Ea: 6.324 + b: 3.802 +- equation: NC3H7(244) + C7H15O(1245) <=> C3H8(243) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3985; RMG #41298 + Template reaction: H_Abstraction + Flux pairs: NC3H7(244), C3H8(243); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C2H5(29) + C7H15O(1245) <=> C2H6(38) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3986; RMG #41319 + Template reaction: H_Abstraction + Flux pairs: C2H5(29), C2H6(38); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3(17) + C7H15O(1245) <=> CH4(18) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3987; RMG #41339 + Template reaction: H_Abstraction + Flux pairs: CH3(17), CH4(18); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.01606 + Ea: 6.61 + b: 4.34 +- equation: C2H5(29) + C7H14O(1963) <=> C2H4(22) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3988; RMG #41358 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C2H5(29), C2H4(22); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 2330481000000000.0 + Ea: 0.0 + b: -0.9 +- equation: NC3H7O2H(249) + C7H14O(1963) <=> NC3H7O2(248) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3989; RMG #41369 + Template reaction: H_Abstraction + Flux pairs: NC3H7O2H(249), NC3H7O2(248); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9O2H(331) + C7H14O(1963) <=> PC4H9O2(330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3990; RMG #41380 + Template reaction: H_Abstraction + Flux pairs: PC4H9O2H(331), PC4H9O2(330); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C5H11O2H-1(578) + C7H14O(1963) <=> C5H11O2-1(577) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3991; RMG #41392 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H11O2-1(577); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3CH2OOH(63) + C7H14O(1963) <=> CH3CH2OO(41) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3992; RMG #41400 + Template reaction: H_Abstraction + Flux pairs: CH3CH2OOH(63), CH3CH2OO(41); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C4H8OOH1-3(363) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(1963) + note: |- + Reaction index: Chemkin #3993; RMG #41437 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-3(363), PC4H9O2H(331); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: NC3H7(244) + C7H14O(1963) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3994; RMG #41442 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); NC3H7(244), C3H6(247); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: IC3H7(245) + C7H14O(1963) <=> C3H6(247) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3995; RMG #41448 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); IC3H7(245), C3H6(247); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 + rate-constant: + A: 300000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C5H11O2H-1(578) + C7H14O(1963) <=> C5H10OOH1-3(584) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3996; RMG #41465 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-3(584); C7H14O(1963), C7H15O(1245); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CCCCCCOO(908) + C7H14O(1963) <=> CCCCCCO[O](909) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3997; RMG #41478 + Template reaction: H_Abstraction + Flux pairs: CCCCCCOO(908), CCCCCCO[O](909); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: PC4H9(328) + C7H14O(1963) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3998; RMG #41494 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); PC4H9(328), C4H8-1(334); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: SC4H9(329) + C7H14O(1963) <=> C4H8-1(334) + C7H15O(1245) + note: |- + Reaction index: Chemkin #3999; RMG #41500 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); SC4H9(329), C4H8-1(334); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C3H6OOH1-3(260) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4000; RMG #41515 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-3(260), NC3H7O2H(249); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: IC3H7(245) + C7H15O(1245) <=> C3H8(243) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4001; RMG #41523 + Template reaction: H_Abstraction + Flux pairs: IC3H7(245), C3H8(243); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/Cs\H3/Cs\H3] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11-1(562) + C7H14O(1963) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4002; RMG #41541 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C5H11-1(562), C5H10-1(565); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C5H11-2(563) + C7H14O(1963) <=> C5H10-1(565) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4003; RMG #41547 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C5H11-2(563), C5H10-1(565); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: SC4H9(329) + C7H14O(1963) <=> C4H8-2(335) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4004; RMG #41558 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); SC4H9(329), C4H8-2(335); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: '[CH2]CCCCC(873) + C7H14O(1963) <=> C6H12(898) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #4005; RMG #41578 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); [CH2]CCCCC(873), C6H12(898); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C[CH]CCCC(904) + C7H14O(1963) <=> C6H12(898) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4006; RMG #41584 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C[CH]CCCC(904), C6H12(898); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1963) + n-heptane(1) <=> C[CH]CCCCC(874) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4007; RMG #41604 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), C[CH]CCCCC(874); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) + n-heptane(1) <=> CC[CH]CCCC(871) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4008; RMG #41617 + Template reaction: H_Abstraction + Flux pairs: n-heptane(1), CC[CH]CCCC(871); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C5H11O2H-1(578) + C7H14O(1963) <=> C5H10OOH1-4(585) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4009; RMG #41630 + Template reaction: H_Abstraction + Flux pairs: C5H11O2H-1(578), C5H10OOH1-4(585); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) + [CH2]CCCCCC(875) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4010; RMG #41635 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); [CH2]CCCCCC(875), C7H14(1099); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1963) + C[CH]CCCCC(874) <=> C7H14(1099) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4011; RMG #41641 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C[CH]CCCCC(874), C7H14(1099); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: CCC[CH]CCC(872) + C7H15O(1245) <=> C7H14O(1963) + n-heptane(1) + note: |- + Reaction index: Chemkin #4012; RMG #41659 + Template reaction: H_Abstraction + Flux pairs: CCC[CH]CCC(872), n-heptane(1); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: '[CH2]CCCCCC(875) + C7H15O(1245) <=> C7H14O(1963) + n-heptane(1)' + note: |- + Reaction index: Chemkin #4013; RMG #41672 + Template reaction: H_Abstraction + Flux pairs: [CH2]CCCCCC(875), n-heptane(1); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C4H8OOH1-4(364) + C7H15O(1245) <=> PC4H9O2H(331) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4014; RMG #41702 + Template reaction: H_Abstraction + Flux pairs: C4H8OOH1-4(364), PC4H9O2H(331); C7H15O(1245), C7H14O(1963); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs#O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3O(25) + C7H14O(1963) <=> CH2O(15) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4015; RMG #41715 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); CH3O(25), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 1107450000.0 + Ea: 0.0 + b: 1.263 +- equation: C7H14O(1963) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1247) + note: |- + Reaction index: Chemkin #4016; RMG #41732 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1247); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(1963) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1256) + note: |- + Reaction index: Chemkin #4017; RMG #41745 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1256); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: CH3OOH(34) + C7H14O(1963) <=> CH3OO(27) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4018; RMG #41770 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(34), CH3OO(27); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [O/H/NonDeO;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + rate-constant: + A: 6.648107e-06 + Ea: -2.464 + b: 4.906 +- equation: C7H14O(1963) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1294) + note: |- + Reaction index: Chemkin #4019; RMG #41780 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1294); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_sec;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(1963) + C7H16O2(1293) <=> C7H15O(1245) + C7H15O2(1558) + note: |- + Reaction index: Chemkin #4020; RMG #41808 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1293), C7H15O2(1558); C7H14O(1963), C7H15O(1245); + Estimated using template [C/H2/NonDeC;C_rad/H/NonDeC] for rate rule [C/H2/Cs/Cs\Cs|O;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) + CCCCCCCOO(1115) <=> C7H15O(1245) + C7H15O2(1283) + note: |- + Reaction index: Chemkin #4021; RMG #41833 + Template reaction: H_Abstraction + Flux pairs: CCCCCCCOO(1115), C7H15O2(1283); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [ROOH_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from -36.0 to -36.0 kJ/mol. + rate-constant: + A: 2.51e-11 + Ea: -8.6 + b: 6.77 +- equation: C7H14O(1963) + CCC[CH]CCC(872) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4022; RMG #41846 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); CCC[CH]CCC(872), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 + rate-constant: + A: 421060000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1963) + CC[CH]CCCC(871) <=> C7H14(1160) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4023; RMG #41852 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); CC[CH]CCCC(871), C7H14(1160); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6OOH1-2(259) + C7H15O(1245) <=> NC3H7O2H(249) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4024; RMG #41870 + Template reaction: H_Abstraction + Flux pairs: C3H6OOH1-2(259), NC3H7O2H(249); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) + C[CH]CCCCC(874) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4025; RMG #41875 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C[CH]CCCCC(874), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H14O(1963) + CC[CH]CCCC(871) <=> C7H14(1101) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4026; RMG #41881 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); CC[CH]CCCC(871), C7H14(1101); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C3H6(247) + C7H14O(1963) <=> C3H5-A(246) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4027; RMG #41912 + Template reaction: H_Abstraction + Flux pairs: C3H6(247), C3H5-A(246); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.0009781927 + Ea: 6.64 + b: 4.26 +- equation: PC4H9O(360) + C7H14O(1963) <=> C[CH]CC[O](996) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4028; RMG #41947 + Template reaction: H_Abstraction + Flux pairs: PC4H9O(360), C[CH]CC[O](996); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1445) <=> C7H14O(1963) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #4029; RMG #42002 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1445), C7H16O2(1246); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C4H8-1(334) + C7H14O(1963) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4030; RMG #42036 + Template reaction: H_Abstraction + Flux pairs: C4H8-1(334), C4H71-3(336); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.001706 + Ea: 3.1 + b: 4.34 +- equation: C4H8-2(335) + C7H14O(1963) <=> C4H71-3(336) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4031; RMG #42041 + Template reaction: H_Abstraction + Flux pairs: C4H8-2(335), C4H71-3(336); C7H14O(1963), C7H15O(1245); + Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction + rate-constant: + A: 0.001956385 + Ea: 6.64 + b: 4.26 +- equation: C7H14O(1963) + C7H16O2(1255) <=> C7H15O(1245) + C7H15O2(1465) + note: |- + Reaction index: Chemkin #4032; RMG #42065 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1255), C7H15O2(1465); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2(19) + C7H15O(1245) <=> CH3(17) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4033; RMG #42074 + Template reaction: H_Abstraction + Flux pairs: CH2(19), CH3(17); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;CH2_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 1.51 + Ea: 7.47 + b: 3.46 +- equation: C4H71-4(337) + C7H15O(1245) <=> C4H8-1(334) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4034; RMG #42104 + Template reaction: H_Abstraction + Flux pairs: C4H71-4(337), C4H8-1(334); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C7H14O(1963) + C7H15O(1254) <=> C7H14O(2330) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4035; RMG #42137 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1254), C7H14O(2330); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2126) + C7H15O(1245) <=> C7H14O(1963) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4036; RMG #42153 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2126), C7H15O(1245); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: CH2OOH(35) + C7H15O(1245) <=> CH3OOH(34) + C7H14O(1963) + note: |- + Reaction index: Chemkin #4037; RMG #42162 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(35), CH3OOH(34); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/O] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 60.4 + Ea: 11.98 + b: 2.95 +- equation: C7H15O(1245) + C7H15O2(1633) <=> C7H14O(1963) + CCCCCCCOO(1115) + note: |- + Reaction index: Chemkin #4038; RMG #42187 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1633), CCCCCCCOO(1115); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1464) <=> C7H14O(1963) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #4039; RMG #42201 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1464), C7H16O2(1255); C7H15O(1245), C7H14O(1963); + Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H2\Cs|Cs|O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: CH3CH2O(40) + C7H14O(1963) <=> CH3CHO(39) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4040; RMG #43227 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); CH3CH2O(40), CH3CHO(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(1963) + C7H15O(1292) <=> C7H14O(1601) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4041; RMG #44982 + Template reaction: H_Abstraction + Flux pairs: C7H15O(1292), C7H14O(1601); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction + rate-constant: + A: 0.005147495 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2586) <=> C7H14O(1963) + note: |- + Reaction index: Chemkin #4042; RMG #45034 + Template reaction: intra_H_migration + Flux pairs: C7H14O(2586), C7H14O(1963); + From training reaction 369 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration + rate-constant: + A: 1100000000.0 + Ea: 36.4 + b: 1.01 +- equation: C7H14O(2586) + C7H15O(1245) <=> C7H14O(1963) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4043; RMG #45952 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2586), C7H15O(1245); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C5H11O-1(574) + C7H14O(1963) <=> C5H10O(953) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4044; RMG #50380 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C5H11O-1(574), C5H10O(953); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(2673) + C7H15O(1245) <=> C7H14O(1963) + C7H15O(3066) + note: |- + Reaction index: Chemkin #4045; RMG #51524 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), C7H15O(3066); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;O_rad/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 110000000000.0 + Ea: 8.624 + b: 0.0 +- equation: C7H14O(2673) + C7H15O(1245) <=> C7H14O(1963) + CCCCCCC[O](1296) + note: |- + Reaction index: Chemkin #4046; RMG #51525 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2673), CCCCCCC[O](1296); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(2885) + C7H15O(1245) <=> C7H14O(1963) + C7H15O(1292) + note: |- + Reaction index: Chemkin #4047; RMG #52557 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2885), C7H15O(1292); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: '[O]C[O](1343) + C7H14O(1963) <=> OCHO(66) + C7H15O(1245)' + note: |- + Reaction index: Chemkin #4048; RMG #56080 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); [O]C[O](1343), OCHO(66); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 27128400000.0 + Ea: 0.0 + b: 0.47 +- equation: OCHO(66) + C7H14O(1963) <=> CO2(13) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4049; RMG #57583 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); OCHO(66), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O + rate-constant: + A: 13564200000.0 + Ea: 0.0 + b: 0.47 +- equation: CH3CHO(39) + C7H14O(1963) <=> CH2CHO(44) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4050; RMG #61532 + Template reaction: H_Abstraction + Flux pairs: CH3CHO(39), CH2CHO(44); C7H14O(1963), C7H15O(1245); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction + rate-constant: + A: 0.001148238 + Ea: 6.424 + b: 4.287 +- equation: C4H71-4(337) + C7H14O(1963) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4051; RMG #64836 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C4H71-4(337), BD(149); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C4H71-3(336) + C7H14O(1963) <=> BD(149) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4052; RMG #64837 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C4H71-3(336), BD(149); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 + rate-constant: + A: 150000000000.0 + Ea: 0.0 + b: 0.0 +- equation: HCO(16) + C7H14O(1963) <=> CO(12) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4053; RMG #66865 + Template reaction: CO_Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R + rate-constant: + A: 120000000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1963) + C7H15O2(1558) <=> C7H14O2(1598) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4054; RMG #68500 + Template reaction: Disproportionation + Flux pairs: C7H15O2(1558), C7H14O2(1598); C7H14O(1963), C7H15O(1245); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: NC3H7O(325) + C7H14O(1963) <=> C2H5CHO(228) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4055; RMG #72161 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); NC3H7O(325), C2H5CHO(228); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: PC4H9O(360) + C7H14O(1963) <=> NC3H7CHO(408) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4056; RMG #78709 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); PC4H9O(360), NC3H7CHO(408); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: C7H14O(1601) + C7H14O(1963) <=> C7H13O(2881) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4057; RMG #87968 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C7H14O(1601), C7H13O(2881); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 210530000000000.0 + Ea: 0.0 + b: -0.55 +- equation: C7H15O(1245) + C7H15O2(1463) <=> C7H14O(1963) + C7H16O2(1255) + note: |- + Reaction index: Chemkin #4058; RMG #92980 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1463), C7H16O2(1255); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H15O(1245) + C7H15O2(1444) <=> C7H14O(1963) + C7H16O2(1246) + note: |- + Reaction index: Chemkin #4059; RMG #96214 + Template reaction: H_Abstraction + Flux pairs: C7H15O2(1444), C7H16O2(1246); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) + C7H15O3(5519) <=> C7H14O3(6606) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4060; RMG #104645 + Template reaction: Disproportionation + Flux pairs: C7H15O3(5519), C7H14O3(6606); C7H14O(1963), C7H15O(1245); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R + rate-constant: + A: 28556100000000.0 + Ea: 0.0 + b: -0.375 +- equation: '[CH2]C1CO1(1811) + C7H15O(1245) <=> C3H6O1-2(262) + C7H14O(1963)' + note: |- + Reaction index: Chemkin #4061; RMG #115587 + Template reaction: H_Abstraction + Flux pairs: [CH2]C1CO1(1811), C3H6O1-2(262); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002163867 + Ea: 7.536 + b: 4.29 +- equation: C3H5O(274) + C7H14O(1963) <=> C2H3CHO(226) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4062; RMG #118096 + Template reaction: Disproportionation + Flux pairs: C7H14O(1963), C7H15O(1245); C3H5O(274), C2H3CHO(226); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 47211600000000.0 + Ea: 0.0 + b: -0.372 +- equation: CH2O(15) + C7H14O(1963) <=> HCO(16) + C7H15O(1245) + note: |- + Reaction index: Chemkin #4063; RMG #127947 + Template reaction: H_Abstraction + Flux pairs: CH2O(15), HCO(16); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [CO_pri;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 108000000000.0 + Ea: 6.96 + b: 0.0 +- equation: C7H14O(2559) + C7H15O(1245) <=> C7H14O(1963) + C7H15O(1254) + note: |- + Reaction index: Chemkin #4064; RMG #130572 + Template reaction: H_Abstraction + Flux pairs: C7H14O(2559), C7H15O(1254); C7H15O(1245), C7H14O(1963); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: OH(6) + C7H14O(1963) <=> C7H15O2(1446) + note: |- + Reaction index: Chemkin #4065; RMG #131392 + Template reaction: R_Recombination + Flux pairs: OH(6), C7H15O2(1446); C7H14O(1963), C7H15O2(1446); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O + rate-constant: + A: 6030000000000.0 + Ea: 0.0 + b: 0.0 +- equation: C7H14O(1963) + C7H16O2(1246) <=> C7H15O(1245) + C7H15O2(1446) + note: |- + Reaction index: Chemkin #4066; RMG #132468 + Template reaction: H_Abstraction + Flux pairs: C7H16O2(1246), C7H15O2(1446); C7H14O(1963), C7H15O(1245); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction + rate-constant: + A: 0.002573748 + Ea: 7.713 + b: 4.29 +- equation: C7H14O(1963) <=> C7H14O(8516) + note: |- + Reaction index: Chemkin #4067; RMG #133491 + Template reaction: Birad_recombination + Flux pairs: C7H14O(1963), C7H14O(8516); + Estimated from node Root_N-1R!H->C + rate-constant: + A: 2.18e+16 + Ea: 0.0 + b: 0.0 +- equation: O2(2) + OH(6) <=> O2(877) + OH(6) + note: |- + Reaction index: Chemkin #4068; RMG #4483 + Template reaction: R_Recombination + Flux pairs: O2(2), OH(6); OH(6), OH(6); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O + Multiplied by reaction path degeneracy 2.0 + rate-constant: + A: 40000000000000.0 + Ea: 22.54 + b: 0.0 +- equation: O(7) + HO2(9) <=> O2(877) + OH(6) + note: |- + Reaction index: Chemkin #4069; RMG #4484 + Template reaction: Birad_R_Recombination + Flux pairs: O(7), OH(6); HO2(9), OH(6); + From training reaction 3 used for O_rad/NonDe;O_birad + Exact match found for rate rule [O_rad/NonDe;O_birad] + Euclidian distance = 0 + family: Birad_R_Recombination + rate-constant: + A: 1355705000.0 + Ea: -2.861 + b: 1.408 +- equation: C7H14O2(1598) <=> O2(877) + C7H14(1160) + note: |- + Reaction index: Chemkin #4070; RMG #67072 + Template reaction: Retroene + Flux pairs: C7H14O2(1598), C7H14(1160); C7H14O2(1598), O2(877); + Estimated from node Root + rate-constant: + A: 31001200000.0 + Ea: 65.329 + b: 0.352 +- data: + - - 9.668 + - 1.043 + - -0.1924 + - -0.0342 + - - -0.04308 + - 0.08014 + - 0.01944 + - -0.006159 + - - -0.006108 + - 0.001375 + - 0.001826 + - 0.0007047 + - - -0.007955 + - 0.0052 + - 0.001509 + - -0.0002267 + - - -0.008895 + - 0.006135 + - 0.001695 + - -0.0003586 + - - -0.003002 + - 0.002104 + - 0.0005315 + - -0.0001302 + equation: O2(877) <=> O2(2) + note: |- + Reaction index: Chemkin #4071; RMG #135958 + PDep reaction: PDepNetwork #2105 + Flux pairs: O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.2411 + - -4.213e-06 + - -2.582e-06 + - -1.211e-06 + - - 5.124 + - 1.911e-06 + - 1.171e-06 + - 5.495e-07 + - - 0.1551 + - 2.579e-08 + - 1.581e-08 + - 7.416e-09 + - - 0.03133 + - 1.216e-08 + - 7.453e-09 + - 3.496e-09 + - - 0.007261 + - 3.127e-09 + - 1.917e-09 + - 8.991e-10 + - - 0.001913 + - 1.081e-09 + - 6.624e-10 + - 3.108e-10 + equation: O2(877) + C2H4(22) <=> O2(2) + C2H4(22) + note: |- + Reaction index: Chemkin #4072; RMG #135969 + PDep reaction: PDepNetwork #2106 + Flux pairs: C2H4(22), C2H4(22); O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.088 + - -4.629e-06 + - -2.837e-06 + - -1.331e-06 + - - 8.108 + - 2.116e-06 + - 1.297e-06 + - 6.085e-07 + - - 0.2146 + - 2.447e-08 + - 1.5e-08 + - 7.037e-09 + - - 0.02775 + - 1.3e-08 + - 7.969e-09 + - 3.738e-09 + - - 0.003277 + - 3.183e-09 + - 1.951e-09 + - 9.152e-10 + - - 0.0004863 + - 1.143e-09 + - 7.006e-10 + - 3.287e-10 + equation: O2(877) + C4H8-1(334) <=> HO2(9) + C4H71-3(336) + note: |- + Reaction index: Chemkin #4073; RMG #135996 + PDep reaction: PDepNetwork #2111 + Flux pairs: C4H8-1(334), C4H71-3(336); O2(877), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.5913 + - -4.629e-06 + - -2.837e-06 + - -1.331e-06 + - - 4.852 + - 2.116e-06 + - 1.297e-06 + - 6.085e-07 + - - 0.1636 + - 2.442e-08 + - 1.497e-08 + - 7.023e-09 + - - 0.03378 + - 1.298e-08 + - 7.959e-09 + - 3.733e-09 + - - 0.007805 + - 3.18e-09 + - 1.949e-09 + - 9.142e-10 + - - 0.002064 + - 1.144e-09 + - 7.01e-10 + - 3.288e-10 + duplicate: true + equation: O2(877) + C4H8-1(334) <=> O2(2) + C4H8-1(334) + note: |- + Reaction index: Chemkin #4074; RMG #135997 + PDep reaction: PDepNetwork #2111 + Flux pairs: C4H8-1(334), C4H8-1(334); O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.726 + - -4.597e-06 + - -2.818e-06 + - -1.322e-06 + - - 9.432 + - 2.101e-06 + - 1.287e-06 + - 6.039e-07 + - - 0.2449 + - 2.452e-08 + - 1.503e-08 + - 7.05e-09 + - - 0.03955 + - 1.292e-08 + - 7.918e-09 + - 3.714e-09 + - - 0.006368 + - 3.171e-09 + - 1.944e-09 + - 9.118e-10 + - - 0.0009601 + - 1.137e-09 + - 6.969e-10 + - 3.269e-10 + equation: O2(877) + C4H8-1(334) <=> H(3) + C4H7O2(2168) + note: |- + Reaction index: Chemkin #4075; RMG #136031 + PDep reaction: PDepNetwork #2110 + Flux pairs: C4H8-1(334), C4H7O2(2168); O2(877), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -4.766 + - -4.597e-06 + - -2.818e-06 + - -1.322e-06 + - - 8.414 + - 2.1e-06 + - 1.287e-06 + - 6.039e-07 + - - 0.1627 + - 2.449e-08 + - 1.501e-08 + - 7.044e-09 + - - 0.01628 + - 1.291e-08 + - 7.913e-09 + - 3.712e-09 + - - 0.0003019 + - 3.169e-09 + - 1.942e-09 + - 9.111e-10 + - - -0.001212 + - 1.136e-09 + - 6.965e-10 + - 3.268e-10 + equation: O2(877) + C4H8-1(334) <=> CH3(17) + C3H5O2(1740) + note: |- + Reaction index: Chemkin #4076; RMG #136032 + PDep reaction: PDepNetwork #2110 + Flux pairs: C4H8-1(334), C3H5O2(1740); O2(877), CH3(17); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.3875 + - -4.597e-06 + - -2.818e-06 + - -1.322e-06 + - - 4.837 + - 2.1e-06 + - 1.287e-06 + - 6.039e-07 + - - 0.1441 + - 2.447e-08 + - 1.5e-08 + - 7.038e-09 + - - 0.03052 + - 1.29e-08 + - 7.908e-09 + - 3.71e-09 + - - 0.007167 + - 3.167e-09 + - 1.941e-09 + - 9.107e-10 + - - 0.001891 + - 1.136e-09 + - 6.965e-10 + - 3.268e-10 + duplicate: true + equation: O2(877) + C4H8-1(334) <=> O2(2) + C4H8-1(334) + note: |- + Reaction index: Chemkin #4077; RMG #136033 + PDep reaction: PDepNetwork #2110 + Flux pairs: C4H8-1(334), C4H8-1(334); O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -10.52 + - -4.419e-06 + - -2.709e-06 + - -1.271e-06 + - - 12.78 + - 2.013e-06 + - 1.234e-06 + - 5.789e-07 + - - 0.2023 + - 2.509e-08 + - 1.538e-08 + - 7.216e-09 + - - 0.03892 + - 1.258e-08 + - 7.713e-09 + - 3.618e-09 + - - 0.008033 + - 3.161e-09 + - 1.937e-09 + - 9.088e-10 + - - 0.001973 + - 1.12e-09 + - 6.865e-10 + - 3.22e-10 + equation: O2(877) + C3H6(247) <=> O(7) + C3H6O(1009) + note: |- + Reaction index: Chemkin #4078; RMG #136062 + PDep reaction: PDepNetwork #2108 + Flux pairs: C3H6(247), C3H6O(1009); O2(877), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.653 + - -4.419e-06 + - -2.709e-06 + - -1.271e-06 + - - 8.422 + - 2.013e-06 + - 1.234e-06 + - 5.788e-07 + - - 0.2195 + - 2.504e-08 + - 1.535e-08 + - 7.201e-09 + - - 0.03922 + - 1.256e-08 + - 7.698e-09 + - 3.611e-09 + - - 0.007946 + - 3.15e-09 + - 1.931e-09 + - 9.057e-10 + - - 0.001878 + - 1.115e-09 + - 6.833e-10 + - 3.206e-10 + duplicate: true + equation: O2(877) + C3H6(247) <=> O(7) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #4079; RMG #136063 + PDep reaction: PDepNetwork #2108 + Flux pairs: C3H6(247), C3H6O1-2(262); O2(877), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.695 + - -4.419e-06 + - -2.709e-06 + - -1.271e-06 + - - 8.777 + - 2.013e-06 + - 1.234e-06 + - 5.788e-07 + - - 0.2208 + - 2.505e-08 + - 1.535e-08 + - 7.203e-09 + - - 0.04057 + - 1.256e-08 + - 7.699e-09 + - 3.612e-09 + - - 0.008395 + - 3.151e-09 + - 1.931e-09 + - 9.059e-10 + - - 0.001985 + - 1.115e-09 + - 6.835e-10 + - 3.206e-10 + equation: O2(877) + C3H6(247) <=> HO2(9) + C3H5-A(246) + note: |- + Reaction index: Chemkin #4080; RMG #136064 + PDep reaction: PDepNetwork #2108 + Flux pairs: C3H6(247), C3H5-A(246); O2(877), HO2(9); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.5974 + - -4.419e-06 + - -2.709e-06 + - -1.271e-06 + - - 4.86 + - 2.013e-06 + - 1.234e-06 + - 5.788e-07 + - - 0.1566 + - 2.502e-08 + - 1.533e-08 + - 7.194e-09 + - - 0.03405 + - 1.255e-08 + - 7.69e-09 + - 3.608e-09 + - - 0.00804 + - 3.144e-09 + - 1.927e-09 + - 9.041e-10 + - - 0.002087 + - 1.112e-09 + - 6.818e-10 + - 3.198e-10 + duplicate: true + equation: O2(877) + C3H6(247) <=> O2(2) + C3H6(247) + note: |- + Reaction index: Chemkin #4081; RMG #136065 + PDep reaction: PDepNetwork #2108 + Flux pairs: C3H6(247), C3H6(247); O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -4.845 + - -4.387e-06 + - -2.689e-06 + - -1.261e-06 + - - 8.208 + - 1.997e-06 + - 1.224e-06 + - 5.743e-07 + - - 0.1972 + - 2.509e-08 + - 1.538e-08 + - 7.214e-09 + - - 0.03532 + - 1.248e-08 + - 7.651e-09 + - 3.589e-09 + - - 0.006299 + - 3.141e-09 + - 1.925e-09 + - 9.032e-10 + - - 0.001093 + - 1.109e-09 + - 6.8e-10 + - 3.19e-10 + duplicate: true + equation: O2(877) + C3H6(247) <=> O(7) + C3H6O1-2(262) + note: |- + Reaction index: Chemkin #4082; RMG #136089 + PDep reaction: PDepNetwork #2107 + Flux pairs: C3H6(247), C3H6O1-2(262); O2(877), O(7); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - -5.65 + - -4.387e-06 + - -2.689e-06 + - -1.261e-06 + - - 9.651 + - 1.997e-06 + - 1.224e-06 + - 5.743e-07 + - - 0.2205 + - 2.511e-08 + - 1.539e-08 + - 7.22e-09 + - - 0.03861 + - 1.25e-08 + - 7.659e-09 + - 3.593e-09 + - - 0.006597 + - 3.148e-09 + - 1.93e-09 + - 9.052e-10 + - - 0.0004981 + - 1.113e-09 + - 6.822e-10 + - 3.2e-10 + equation: O2(877) + C3H6(247) <=> H(3) + C3H5O2(1740) + note: |- + Reaction index: Chemkin #4083; RMG #136090 + PDep reaction: PDepNetwork #2107 + Flux pairs: C3H6(247), C3H5O2(1740); O2(877), H(3); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +- data: + - - 0.3825 + - -4.387e-06 + - -2.689e-06 + - -1.261e-06 + - - 4.847 + - 1.997e-06 + - 1.224e-06 + - 5.743e-07 + - - 0.1384 + - 2.507e-08 + - 1.536e-08 + - 7.208e-09 + - - 0.03082 + - 1.247e-08 + - 7.645e-09 + - 3.586e-09 + - - 0.007384 + - 3.135e-09 + - 1.922e-09 + - 9.015e-10 + - - 0.001918 + - 1.106e-09 + - 6.78e-10 + - 3.181e-10 + duplicate: true + equation: O2(877) + C3H6(247) <=> O2(2) + C3H6(247) + note: |- + Reaction index: Chemkin #4084; RMG #136091 + PDep reaction: PDepNetwork #2107 + Flux pairs: C3H6(247), C3H6(247); O2(877), O2(2); + pressure-range: + - 0.099 atm + - 98.692 atm + temperature-range: + - 500.0 + - 2000.0 + type: Chebyshev +species: +- composition: + N: 2 + name: N2 + note: N2 + thermo: + data: + - - 3.61262629 + - -0.00100893424 + - 2.49899472e-06 + - -1.43376433e-09 + - 2.58637851e-13 + - -1051.10291 + - 2.652702 + - - 2.97587028 + - 0.00164145253 + - -7.19742165e-07 + - 1.25381825e-10 + - -7.91557246e-15 + - -1025.82571 + - 5.53775358 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1817.03 + - 5000.0 + transport: + diameter: 3.621 + geometry: linear + model: gas + note: PrimaryTransportLibrary + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 97.53 +- composition: + Ar: 1 + name: Ar + note: Ar + thermo: + data: + - - 2.5 + - -2.06855e-14 + - 2.6626637e-17 + - -1.11497399e-20 + - 1.4354179e-24 + - -745.0 + - 4.36630363 + - - 2.50001921 + - -1.64942466e-08 + - 5.30954718e-12 + - -7.59275309e-16 + - 4.06972192e-20 + - -745.017884 + - 4.36618143 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4561.14 + - 5000.0 + transport: + diameter: 3.33 + geometry: atom + model: gas + note: NOx2018 + well-depth: 136.5 +- composition: + Ne: 1 + name: Ne + note: Ne + thermo: + data: + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 3.35532 + model: NASA7 + note: 'Thermo library: primaryThermoLibrary' + temperature-ranges: + - 200.0 + - 6000.0 + transport: + diameter: 3.758 + geometry: atom + model: gas + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! + well-depth: 148.6 +- composition: + C: 7 + H: 16 + name: n-heptane(1) + note: n-heptane(1) + thermo: + data: + - - -0.00294189972 + - 0.0769376335 + - -3.48033733e-05 + - 1.86184693e-09 + - 2.0154198e-12 + - -25782.9331 + - 30.0313067 + - - 13.8380733 + - 0.0485940631 + - -1.95472179e-05 + - 3.52831848e-09 + - -2.39060418e-13 + - -30514.2885 + - -44.8658976 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1262.75 + - 5000.0 + transport: + diameter: 6.366 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method) + well-depth: 402.997 +- composition: + O: 2 + name: O2(2) + note: O2(2) + thermo: + data: + - - 3.53763749 + - -0.00122828246 + - 5.36761099e-06 + - -4.93131154e-09 + - 1.45956333e-12 + - -1037.99028 + - 4.67179579 + - - 3.16426903 + - 0.00169454249 + - -8.00338671e-07 + - 1.59030744e-10 + - -1.14891586e-14 + - -1048.44399 + - 6.08304848 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1087.7 + - 5000.0 + transport: + diameter: 3.467 + geometry: linear + model: gas + note: PrimaryTransportLibrary + well-depth: 106.7 +- composition: + H: 1 + name: H(3) + note: H(3) + thermo: + data: + - - 2.5 + - -2.06855e-14 + - 2.6626637e-17 + - -1.11497399e-20 + - 1.4354179e-24 + - 25472.7081 + - -0.459566246 + - - 2.50001921 + - -1.64942466e-08 + - 5.30954718e-12 + - -7.59275309e-16 + - 4.06972192e-20 + - 25472.6902 + - -0.459688451 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4561.14 + - 5000.0 + transport: + diameter: 2.05 + geometry: atom + model: gas + note: NOx2018 + well-depth: 145.0 +- composition: + H: 2 + name: H2(4) + note: H2(4) + thermo: + data: + - - 3.42253738 + - 0.000286649626 + - -4.14670485e-07 + - 4.2754782e-10 + - -9.3811846e-14 + - -1029.7849 + - -3.86364743 + - - 2.74218682 + - 0.000579540481 + - 1.97202296e-07 + - -6.41093617e-11 + - 4.96002473e-15 + - -552.037337 + - 0.414101989 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1962.85 + - 5000.0 + transport: + diameter: 2.833 + geometry: linear + model: gas + note: PrimaryTransportLibrary + well-depth: 59.7 +- composition: + He: 1 + name: He(5) + note: He(5) + thermo: + data: + - - 2.5 + - -2.06855e-14 + - 2.6626637e-17 + - -1.11497399e-20 + - 1.4354179e-24 + - -745.0 + - 0.91422153 + - - 2.50001921 + - -1.64942466e-08 + - 5.30954718e-12 + - -7.59275309e-16 + - 4.06972192e-20 + - -745.017884 + - 0.914099325 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4561.14 + - 5000.0 + transport: + diameter: 2.576 + geometry: atom + model: gas + note: NOx2018 + well-depth: 10.2 +- composition: + H: 1 + O: 1 + name: OH(6) + note: OH(6) + thermo: + data: + - - 3.48579607 + - 0.00133396436 + - -4.70041977e-06 + - 5.64377518e-09 + - -2.06316948e-12 + - 3411.95701 + - 1.99787591 + - - 2.88225147 + - 0.0010386897 + - -2.3565295e-07 + - 1.40232012e-11 + - 6.3455977e-16 + - 3669.56053 + - 5.59053857 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1005.25 + - 5000.0 + transport: + diameter: 2.75 + geometry: linear + model: gas + note: NOx2018 + well-depth: 80.0 +- composition: + O: 1 + name: O(7) + note: O(7) + thermo: + data: + - - 2.5 + - -2.06855e-14 + - 2.6626637e-17 + - -1.11497399e-20 + - 1.4354179e-24 + - 29226.7216 + - 5.1110677 + - - 2.50001921 + - -1.64942466e-08 + - 5.30954718e-12 + - -7.59275309e-16 + - 4.06972192e-20 + - 29226.7037 + - 5.1109455 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 4561.14 + - 5000.0 + transport: + diameter: 2.75 + geometry: atom + model: gas + note: NOx2018 + well-depth: 80.0 +- composition: + H: 2 + O: 1 + name: H2O(8) + note: H2O(8) + thermo: + data: + - - 3.99881937 + - -0.000554825228 + - 2.76772794e-06 + - -1.55663707e-09 + - 3.02326762e-13 + - -30274.5568 + - -0.0308918216 + - - 3.19559845 + - 0.00195240918 + - -1.67123565e-07 + - -2.97925717e-11 + - 4.45128502e-15 + - -30068.7001 + - 4.04337444 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1281.46 + - 5000.0 + transport: + diameter: 2.641 + geometry: nonlinear + model: gas + note: PrimaryTransportLibrary + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 809.102 +- composition: + H: 1 + O: 2 + name: HO2(9) + note: HO2(9) + thermo: + data: + - - 4.02956384 + - -0.00263989949 + - 1.52232067e-05 + - -1.71673865e-08 + - 6.26749649e-12 + - 322.677112 + - 4.84426598 + - - 4.15132099 + - 0.00191148029 + - -4.11285975e-07 + - 6.34985188e-11 + - -4.86408462e-15 + - 83.4254414 + - 3.09347188 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 923.91 + - 5000.0 + transport: + diameter: 3.458 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 107.4 +- composition: + H: 2 + O: 2 + name: H2O2(10) + note: H2O2(10) + thermo: + data: + - - 3.72866849 + - 0.0041337948 + - 5.67489695e-06 + - -1.01864592e-08 + - 4.28607184e-12 + - -17696.3958 + - 5.35912146 + - - 4.95152324 + - 0.00354228867 + - -1.01040158e-06 + - 1.61940601e-10 + - -1.102084e-14 + - -18122.7962 + - -1.5291488 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 923.27 + - 5000.0 + transport: + diameter: 4.196 + geometry: nonlinear + model: gas + note: PrimaryTransportLibrary + well-depth: 289.3 +- composition: + O: 3 + name: O3(11) + note: O3(11) + thermo: + data: + - - 2.46261 + - 0.00958278 + - -7.08736e-06 + - 1.36337e-09 + - 2.96965e-13 + - 16061.5 + - 12.1419 + - - 5.42937 + - 0.00182038 + - -7.70561e-07 + - 1.49929e-10 + - -1.07556e-14 + - 15235.3 + - -3.26639 + model: NASA7 + note: 'Thermo library: primaryThermoLibrary' + temperature-ranges: + - 200.0 + - 1000.0 + - 5000.0 + transport: + diameter: 4.1 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 180.0 +- composition: + C: 1 + O: 1 + name: CO(12) + note: CO(12) + thermo: + data: + - - 3.59709742 + - -0.00102424497 + - 2.83338156e-06 + - -1.7582679e-09 + - 3.42591465e-13 + - -14343.1899 + - 3.45821886 + - - 2.92792349 + - 0.00181935187 + - -8.35330948e-07 + - 1.5127389e-10 + - -9.88907904e-15 + - -14292.6906 + - 6.51176138 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 1669.92 + - 5000.0 + transport: + diameter: 3.69 + geometry: linear + model: gas + note: PrimaryTransportLibrary + polarizability: 1.76 + rotational-relaxation: 4.0 + well-depth: 91.7 +- composition: + C: 1 + O: 2 + name: CO2(13) + note: CO2(13) + thermo: + data: + - - 3.27789269 + - 0.0027579426 + - 7.12745101e-06 + - -1.07849027e-08 + - 4.14203736e-12 + - -48475.6027 + - 5.97859327 + - - 4.55075075 + - 0.00290721765 + - -1.14639335e-06 + - 2.25788819e-10 + - -1.69518858e-14 + - -48986.0252 + - -1.45683479 + model: NASA7 + note: 'Thermo library: BurkeH2O2' + temperature-ranges: + - 100.0 + - 988.2 + - 5000.0 + transport: + diameter: 3.941 + geometry: linear + model: gas + note: PrimaryTransportLibrary + well-depth: 195.201 +- composition: + C: 1 + H: 2 + O: 1 + name: CH2O(15) + note: CH2O(15) + thermo: + data: + - - 4.77187 + - -0.00976266 + - 3.70122e-05 + - -3.76922e-08 + - 1.31327e-11 + - -14379.8 + - 0.696586 + - - 2.91333 + - 0.0067004 + - -2.55521e-06 + - 4.27795e-10 + - -2.44073e-14 + - -14462.2 + - 7.43823 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.59 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 498.0 +- composition: + C: 1 + H: 1 + O: 1 + name: HCO(16) + note: HCO(16) + thermo: + data: + - - 3.97075 + - -0.00149122 + - 9.54042e-06 + - -8.8272e-09 + - 2.67645e-12 + - 3842.03 + - 4.4466 + - - 3.85781 + - 0.00264114 + - -7.44177e-07 + - 1.23313e-10 + - -8.88959e-15 + - 3616.43 + - 3.92451 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.59 + geometry: nonlinear + model: gas + note: NOx2018 + well-depth: 498.0 +- composition: + C: 1 + H: 3 + name: CH3(17) + note: CH3(17) + thermo: + data: + - - 3.61264 + - 0.00309209 + - 9.25475e-07 + - -1.65777e-09 + - 6.07244e-13 + - 16385.0 + - 1.79995 + - - 2.92198 + - 0.00537479 + - -1.99748e-06 + - 2.97585e-10 + - -1.7186e-14 + - 16544.7 + - 5.25397 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.8 + geometry: nonlinear + model: gas + note: NOx2018 + well-depth: 144.0 +- composition: + C: 1 + H: 4 + name: CH4(18) + note: CH4(18) + thermo: + data: + - - 5.00702 + - -0.0126484 + - 4.66821e-05 + - -4.59211e-08 + - 1.57634e-11 + - -10222.4 + - -4.04227 + - - 1.68377 + - 0.010013 + - -3.31268e-06 + - 5.30234e-10 + - -3.13372e-14 + - -10018.8 + - 9.71477 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.746 + geometry: nonlinear + model: gas + note: NOx2018 + polarizability: 2.6 + rotational-relaxation: 13.0 + well-depth: 141.4 +- composition: + C: 1 + H: 2 + name: CH2(19) + note: CH2(19) + thermo: + data: + - - 3.74843 + - 0.00107656 + - 3.62462e-06 + - -4.46166e-09 + - 1.95225e-12 + - 45899.0 + - 1.63509 + - - 2.81413 + - 0.00379513 + - -7.38425e-07 + - 7.19949e-11 + - -2.63189e-15 + - 46186.0 + - 6.52946 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.8 + geometry: nonlinear + model: gas + note: NOx2018 + well-depth: 144.0 +- composition: + C: 2 + H: 4 + name: C2H4(22) + note: C2H4(22) + thermo: + data: + - - 3.65151 + - -0.00535067 + - 5.16486e-05 + - -6.36869e-08 + - 2.50743e-11 + - 5114.51 + - 5.38561 + - - 4.14446 + - 0.0102648 + - -3.61247e-06 + - 5.74009e-10 + - -3.39296e-14 + - 4190.59 + - -1.14778 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.971 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.5 + well-depth: 280.8 +- composition: + C: 1 + H: 3 + O: 1 + name: CH3O(25) + note: CH3O(25) + thermo: + data: + - - 3.71623 + - -0.00283501 + - 3.77227e-05 + - -4.73648e-08 + - 1.86739e-11 + - 1358.74 + - 6.55373 + - - 4.75205 + - 0.00744944 + - -2.70076e-06 + - 4.38793e-10 + - -2.64006e-14 + - 444.371 + - -1.93362 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.69 + dipole: 1.7 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 417.0 +- composition: + C: 1 + H: 3 + O: 2 + name: CH3OO(27) + note: CH3OO(27) + thermo: + data: + - - 2.93065 + - 0.00868504 + - 8.80315e-06 + - -1.39561e-08 + - 5.0294e-12 + - 227.483 + - 12.8755 + - - 2.88425 + - 0.0140068 + - -6.88364e-06 + - 1.6379e-09 + - -1.53129e-13 + - -20.0433 + - 11.8153 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 298.0 + - 1000.0 + - 3000.0 + transport: + diameter: 3.69 + dipole: 1.7 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 417.0 +- composition: + C: 2 + H: 5 + name: C2H5(29) + note: C2H5(29) + thermo: + data: + - - 4.11105 + - -0.00263844 + - 4.60475e-05 + - -5.64273e-08 + - 2.19028e-11 + - 13001.4 + - 4.99418 + - - 4.41717 + - 0.0122704 + - -4.34558e-06 + - 6.94963e-10 + - -4.13531e-14 + - 12146.8 + - -0.387435 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.302 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.5 + well-depth: 252.3 +- composition: + C: 1 + H: 4 + O: 2 + name: CH3OOH(34) + note: CH3OOH(34) + thermo: + data: + - - 2.85837 + - 0.0159701 + - -2.52104e-06 + - -5.736e-09 + - 2.80535e-12 + - -16883.0 + - 12.897 + - - 4.45931 + - 0.0141051 + - -6.53177e-06 + - 1.47663e-09 + - -1.32512e-13 + - -17430.1 + - 4.03867 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 298.0 + - 1000.0 + - 3000.0 + transport: + diameter: 3.626 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 481.8 +- composition: + C: 1 + H: 3 + O: 2 + name: CH2OOH(35) + note: CH2OOH(35) + thermo: + data: + - - 5.83127 + - -0.00351771 + - 4.54551e-05 + - -5.66903e-08 + - 2.21633e-11 + - 6061.87 + - -0.579143 + - - 6.98746 + - 0.00900484 + - -3.24367e-06 + - 5.24325e-10 + - -3.13587e-14 + - 5012.58 + - -10.2619 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 2500.0 + transport: + diameter: 3.69 + dipole: 1.7 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 417.0 +- composition: + C: 2 + H: 6 + name: C2H6(38) + note: C2H6(38) + thermo: + data: + - - 4.14633 + - -0.00442384 + - 5.70676e-05 + - -6.76419e-08 + - 2.57224e-11 + - -11514.5 + - 3.26636 + - - 3.97869 + - 0.0154587 + - -5.37527e-06 + - 8.59587e-10 + - -5.11298e-14 + - -12444.6 + - -0.62717 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.302 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.5 + well-depth: 252.3 +- composition: + C: 2 + H: 4 + O: 1 + name: CH3CHO(39) + note: CH3CHO(39) + thermo: + data: + - - 4.72946 + - -0.00319329 + - 4.75349e-05 + - -5.74586e-08 + - 2.19311e-11 + - -21572.9 + - 4.10302 + - - 5.40411 + - 0.0117231 + - -4.22631e-06 + - 6.83725e-10 + - -4.09849e-14 + - -22593.1 + - -3.48079 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.97 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 436.0 +- composition: + C: 2 + H: 5 + O: 1 + name: CH3CH2O(40) + note: CH3CH2O(40) + thermo: + data: + - - 3.26906 + - 0.00933563 + - 2.96317e-05 + - -4.53411e-08 + - 1.88796e-11 + - -2950.23 + - 10.4201 + - - 6.55054 + - 0.0132526 + - -4.74726e-06 + - 7.64699e-10 + - -4.57008e-14 + - -4471.92 + - -9.61231 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.53 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.5 + well-depth: 362.6 +- composition: + C: 2 + H: 5 + O: 2 + name: CH3CH2OO(41) + note: CH3CH2OO(41) + thermo: + data: + - - 4.50099 + - 0.00687965 + - 4.74144e-05 + - -6.92287e-08 + - 2.87395e-11 + - -5395.48 + - 7.9149 + - - 8.88872 + - 0.0135833 + - -4.91117e-06 + - 7.92343e-10 + - -4.73526e-14 + - -7441.07 + - -19.079 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.037 + dipole: 1.3 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 395.0 +- composition: + C: 2 + H: 3 + O: 1 + name: CH2CHO(44) + note: CH2CHO(44) + thermo: + data: + - - 2.66874 + - 0.0096233 + - 1.60617e-05 + - -2.87682e-08 + - 1.2503e-11 + - 219.438 + - 12.5694 + - - 5.91637 + - 0.0088465 + - -3.14955e-06 + - 5.05413e-10 + - -3.01305e-14 + - -1047.8 + - -6.1065 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 3.97 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 436.0 +- composition: + C: 2 + H: 6 + O: 2 + name: CH3CH2OOH(63) + note: CH3CH2OOH(63) + thermo: + data: + - - 4.14672 + - 0.00978668 + - 4.91492e-05 + - -7.42532e-08 + - 3.11169e-11 + - -21467.1 + - 9.84025 + - - 9.58691 + - 0.0148604 + - -5.29788e-06 + - 8.47317e-10 + - -5.03436e-14 + - -23836.8 + - -22.8311 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.037 + dipole: 1.3 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 1.0 + well-depth: 395.0 +- composition: + C: 1 + H: 1 + O: 2 + name: OCHO(66) + note: OCHO(66) + thermo: + data: + - - 3.6286 + - 0.00812496 + - -1.41561e-06 + - -3.27952e-09 + - 1.61554e-12 + - -16747.8 + - 7.8317 + - - 4.41052 + - 0.00750888 + - -4.2589e-06 + - 1.12761e-09 + - -1.14144e-13 + - -17029.8 + - 3.43148 + model: NASA7 + note: 'Thermo library: NOx2018' + temperature-ranges: + - 298.0 + - 1000.0 + - 3000.0 + transport: + diameter: 3.59 + geometry: nonlinear + model: gas + note: NOx2018 + rotational-relaxation: 2.0 + well-depth: 498.0 +- composition: + C: 4 + H: 6 + name: BD(149) + note: BD(149) + thermo: + data: + - - 4.06611 + - -0.00623831 + - 0.000139743 + - -2.34106e-07 + - 1.24098e-10 + - 12064.3 + - 6.7553 + - - 0.856124 + - 0.0374024 + - -2.39495e-05 + - 7.32361e-09 + - -8.53594e-13 + - 12041.8 + - 17.2351 + model: NASA7 + note: 'Thermo library: Butadiene_Dimerization' + temperature-ranges: + - 10.0 + - 605.48 + - 3000.0 + transport: + diameter: 5.18 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 357.002 +- composition: + C: 3 + H: 4 + O: 1 + name: C2H3CHO(226) + note: C2H3CHO(226) + thermo: + data: + - - 0.733844 + - 0.0317483 + - -2.29599e-05 + - 8.42104e-09 + - -1.23613e-12 + - -9384.74 + - 21.0309 + - - 9.99155 + - 0.00982348 + - -3.31203e-06 + - 5.09524e-10 + - -2.93822e-14 + - -12530.4 + - -28.5169 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1398.0 + - 5000.0 + transport: + diameter: 5.142 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method) + well-depth: 377.211 +- composition: + C: 3 + H: 6 + O: 1 + name: C2H5CHO(228) + note: C2H5CHO(228) + thermo: + data: + - - 4.2453 + - 0.00668297 + - 4.93338e-05 + - -6.71986e-08 + - 2.67262e-11 + - -24147.3 + - 6.90739 + - - 7.44086 + - 0.0177302 + - -6.34082e-06 + - 1.02041e-09 + - -6.09462e-14 + - -26005.6 + - -14.4195 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.351 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method) + well-depth: 376.893 +- composition: + C: 3 + H: 8 + name: C3H8(243) + note: C3H8(243) + thermo: + data: + - - 4.21093 + - 0.00170887 + - 7.0653e-05 + - -9.20061e-08 + - 3.64618e-11 + - -14381.1 + - 5.61004 + - - 6.6692 + - 0.0206109 + - -7.36512e-06 + - 1.18434e-09 + - -7.06915e-14 + - -16275.4 + - -13.1943 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.982 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 266.801 +- composition: + C: 3 + H: 7 + name: NC3H7(244) + note: NC3H7(244) + thermo: + data: + - - 4.08211 + - 0.0052324 + - 5.13554e-05 + - -6.99344e-08 + - 2.81819e-11 + - 10407.5 + - 8.39535 + - - 6.49637 + - 0.0177338 + - -6.24898e-06 + - 9.95389e-10 + - -5.902e-14 + - 8859.74 + - -8.5639 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.982 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 266.801 +- composition: + C: 3 + H: 7 + name: IC3H7(245) + note: IC3H7(245) + thermo: + data: + - - 5.47421 + - -0.00842537 + - 8.04608e-05 + - -9.49288e-08 + - 3.59831e-11 + - 9049.39 + - 3.40542 + - - 5.30597 + - 0.0189855 + - -6.74315e-06 + - 1.07994e-09 + - -6.42785e-14 + - 7787.49 + - -2.23234 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.982 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 266.801 +- composition: + C: 3 + H: 5 + name: C3H5-A(246) + note: C3H5-A(246) + thermo: + data: + - - 1.36318 + - 0.0198138 + - 1.24971e-05 + - -3.33556e-08 + - 1.58466e-11 + - 19245.6 + - 17.1732 + - - 6.50079 + - 0.0143247 + - -5.67816e-06 + - 1.10808e-09 + - -9.03639e-14 + - 17482.4 + - -11.2431 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 3000.0 + transport: + diameter: 4.85 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 260.001 +- composition: + C: 3 + H: 6 + name: C3H6(247) + note: C3H6(247) + thermo: + data: + - - 3.83464 + - 0.00329079 + - 5.05228e-05 + - -6.66251e-08 + - 2.63707e-11 + - 788.717 + - 7.53408 + - - 6.0387 + - 0.0162964 + - -5.82131e-06 + - 9.35937e-10 + - -5.58603e-14 + - -741.715 + - -8.43826 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 4.982 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 266.801 +- composition: + C: 3 + H: 7 + O: 2 + name: NC3H7O2(248) + note: NC3H7O2(248) + thermo: + data: + - - 3.13949 + - 0.0366456 + - -2.03703e-05 + - 4.70671e-09 + - -1.99573e-13 + - -7919.97 + - 14.2199 + - - 13.6927 + - 0.0146801 + - -4.79794e-06 + - 7.22769e-10 + - -4.10733e-14 + - -11756.2 + - -43.2476 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1500.0 + - 5000.0 + transport: + diameter: 6.025 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) + well-depth: 420.255 +- composition: + C: 3 + H: 8 + O: 2 + name: NC3H7O2H(249) + note: NC3H7O2H(249) + thermo: + data: + - - 0.913627 + - 0.0489566 + - -3.5185e-05 + - 1.30547e-08 + - -1.95622e-12 + - -24381.8 + - 24.0612 + - - 14.6883 + - 0.0160212 + - -5.27531e-06 + - 7.98877e-10 + - -4.55712e-14 + - -29031.9 + - -49.553 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1394.0 + - 5000.0 + transport: + diameter: 6.025 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) + well-depth: 420.255 +- composition: + C: 3 + H: 7 + O: 2 + name: IC3H7O2(250) + note: IC3H7O2(250) + thermo: + data: + - - 3.42416 + - 0.0384321 + - -2.5095e-05 + - 8.80154e-09 + - -1.31154e-12 + - -9902.12 + - 10.3893 + - - 13.3992 + - 0.015889 + - -5.40791e-06 + - 8.36617e-10 + - -4.84119e-14 + - -13491.2 + - -43.533 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1395.0 + - 5000.0 + transport: + diameter: 6.057 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from Joback method) + well-depth: 422.794 +- composition: + C: 3 + H: 7 + O: 2 + name: C3H6OOH1-2(259) + note: C3H6OOH1-2(259) + thermo: + data: + - - 2.83631 + - 0.038823 + - -2.47944e-05 + - 7.85645e-09 + - -9.58634e-13 + - -1260.03 + - 17.255 + - - 13.8089 + - 0.0143846 + - -4.74441e-06 + - 7.19308e-10 + - -4.10654e-14 + - -5143.53 + - -42.0211 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1387.0 + - 5000.0 + transport: + diameter: 6.025 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) + well-depth: 420.255 +- composition: + C: 3 + H: 7 + O: 2 + name: C3H6OOH1-3(260) + note: C3H6OOH1-3(260) + thermo: + data: + - - 1.74271 + - 0.0453734 + - -3.5758e-05 + - 1.4854e-08 + - -2.49982e-12 + - 232.581 + - 22.0973 + - - 13.9131 + - 0.0140218 + - -4.55921e-06 + - 6.84182e-10 + - -3.87696e-14 + - -3656.51 + - -42.1533 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1401.0 + - 5000.0 + transport: + diameter: 6.025 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method) + well-depth: 420.255 +- composition: + C: 3 + H: 6 + O: 1 + name: C3H6O1-2(262) + note: C3H6O1-2(262) + thermo: + data: + - - 3.42807 + - 0.00625177 + - 6.13196e-05 + - -8.60387e-08 + - 3.51371e-11 + - -12844.7 + - 10.4245 + - - 8.01491 + - 0.017392 + - -6.26028e-06 + - 1.01188e-09 + - -6.06239e-14 + - -15198.1 + - -18.828 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.437 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=482.01 K, Pc=43.57 bar (from Joback method) + well-depth: 371.145 +- composition: + C: 3 + H: 7 + O: 4 + name: C3H7O4(265) + note: C3H6OOH1-3O2(265) + thermo: + data: + - - 5.56933 + - 0.0468523 + - -3.58918e-05 + - 1.43315e-08 + - -2.29776e-12 + - -18606.6 + - 7.18655 + - - 18.1662 + - 0.0147645 + - -4.74843e-06 + - 7.06972e-10 + - -3.98306e-14 + - -22625.6 + - -59.3719 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1416.0 + - 5000.0 + transport: + diameter: 6.921 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=656.86 K, Pc=28.78 bar (from Joback method) + well-depth: 505.782 +- composition: + C: 3 + H: 5 + O: 1 + name: C3H5O(274) + note: C3H5O(274) + thermo: + data: + - - 0.824069 + - 0.034675 + - -2.51787e-05 + - 9.56782e-09 + - -1.48085e-12 + - 10420.4 + - 22.8283 + - - 10.2638 + - 0.011761 + - -3.89838e-06 + - 5.92651e-10 + - -3.38867e-14 + - 7259.38 + - -27.5109 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1402.0 + - 5000.0 + transport: + diameter: 5.617 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=522.53 K, Pc=42.83 bar (from Joback method) + well-depth: 402.351 +- composition: + C: 3 + H: 7 + O: 1 + name: NC3H7O(325) + note: NC3H7O(325) + thermo: + data: + - - 4.21935 + - 0.00738557 + - 6.02826e-05 + - -8.3868e-08 + - 3.39623e-11 + - -6234.92 + - 8.0814 + - - 8.38041 + - 0.0195206 + - -6.97374e-06 + - 1.12145e-09 + - -6.69468e-14 + - -8486.25 + - -18.9916 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.826 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=522.54 K, Pc=38.39 bar (from Joback method) + well-depth: 402.352 +- composition: + C: 4 + H: 9 + name: PC4H9(328) + note: PC4H9(328) + thermo: + data: + - - 0.350939 + - 0.0447617 + - -2.76331e-05 + - 9.10558e-09 + - -1.28318e-12 + - 7745.08 + - 25.3924 + - - 11.8227 + - 0.0197585 + - -6.73845e-06 + - 1.04383e-09 + - -6.04576e-14 + - 3503.34 + - -36.9846 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1393.0 + - 5000.0 + transport: + diameter: 5.176 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 357.002 +- composition: + C: 4 + H: 9 + name: SC4H9(329) + note: SC4H9(329) + thermo: + data: + - - 0.623604 + - 0.039929 + - -1.89597e-05 + - 3.45938e-09 + - -2.39236e-14 + - 6176.89 + - 25.2738 + - - 11.137 + - 0.0204039 + - -6.97571e-06 + - 1.08245e-09 + - -6.27715e-14 + - 1955.91 + - -33.0856 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1388.0 + - 5000.0 + transport: + diameter: 5.176 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 357.002 +- composition: + C: 4 + H: 9 + O: 2 + name: PC4H9O2(330) + note: PC4H9O2(330) + thermo: + data: + - - 2.16958 + - 0.0522745 + - -3.32955e-05 + - 1.03031e-08 + - -1.20771e-12 + - -10718.1 + - 20.3542 + - - 15.8558 + - 0.0204564 + - -6.9323e-06 + - 1.07505e-09 + - -6.24729e-14 + - -15165.1 + - -52.7319 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1663.0 + - 5000.0 + transport: + diameter: 6.34 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=568.29 K, Pc=32.39 bar (from Joback method) + well-depth: 437.585 +- composition: + C: 4 + H: 10 + O: 2 + name: PC4H9O2H(331) + note: PC4H9O2H(331) + thermo: + data: + - - 0.100789 + - 0.0635127 + - -4.55349e-05 + - 1.63427e-08 + - -2.2955e-12 + - -27197.6 + - 29.5249 + - - 18.5422 + - 0.0195533 + - -6.40903e-06 + - 9.67562e-10 + - -5.50744e-14 + - -33365.9 + - -68.9575 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1410.0 + - 5000.0 + transport: + diameter: 6.34 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=568.29 K, Pc=32.39 bar (from Joback method) + well-depth: 437.585 +- composition: + C: 4 + H: 9 + O: 2 + name: SC4H9O2(332) + note: SC4H9O2(332) + thermo: + data: + - - 2.68574 + - 0.0526274 + - -3.56095e-05 + - 1.229e-08 + - -1.68623e-12 + - -12722.9 + - 16.2317 + - - 17.1095 + - 0.0190237 + - -6.29508e-06 + - 9.55826e-10 + - -5.46024e-14 + - -17667.2 + - -61.14 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1408.0 + - 5000.0 + transport: + diameter: 6.371 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=571.47 K, Pc=32.1 bar (from Joback method) + well-depth: 440.03 +- composition: + C: 4 + H: 8 + name: C4H8-1(334) + note: C4H8-1(334) + thermo: + data: + - - 5.13226 + - 0.00533863 + - 6.02929e-05 + - -7.60365e-08 + - 2.87325e-11 + - -2167.18 + - 3.82937 + - - 7.86795 + - 0.0224449 + - -8.07705e-06 + - 1.3018e-09 + - -7.77958e-14 + - -4238.53 + - -16.5663 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.176 + geometry: nonlinear + model: gas + note: GRI-Mech + rotational-relaxation: 1.0 + well-depth: 357.002 +- composition: + C: 4 + H: 8 + name: C4H8-2(335) + note: C4H8-2(335) + thermo: + data: + - - 5.57279 + - 0.00376541 + - 6.52227e-05 + - -8.3091e-08 + - 3.20311e-11 + - -3601.28 + - 0.537797 + - - 7.89115 + - 0.0224971 + - -8.12144e-06 + - 1.31274e-09 + - -7.84452e-14 + - -5516.43 + - -17.6436 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.289 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=466.30 K, Pc=45.78 bar (from Joback method) + well-depth: 359.053 +- composition: + C: 4 + H: 7 + name: C4H71-3(336) + note: C4H71-3(336) + thermo: + data: + - - 4.54747 + - 0.00463771 + - 6.6134e-05 + - -8.97457e-08 + - 3.61716e-11 + - 14384.3 + - 7.30313 + - - 8.08107 + - 0.0195527 + - -6.93149e-06 + - 1.10889e-09 + - -6.59584e-14 + - 12282.3 + - -16.7138 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.213 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) + well-depth: 348.453 +- composition: + C: 4 + H: 7 + name: C4H71-4(337) + note: C4H71-4(337) + thermo: + data: + - - 5.07355 + - 0.00527619 + - 6.23441e-05 + - -8.54203e-08 + - 3.4589e-11 + - 22461.5 + - 5.60318 + - - 8.49074 + - 0.0191057 + - -6.74371e-06 + - 1.07343e-09 + - -6.36252e-14 + - 20465.9 + - -17.4556 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.213 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) + well-depth: 348.453 +- composition: + C: 4 + H: 6 + O: 1 + name: CH3CHCHCHO(355) + note: CH3CHCHCHO(355) + thermo: + data: + - - 0.72685 + - 0.0438069 + - -3.21168e-05 + - 1.23414e-08 + - -1.96194e-12 + - -15964.9 + - 22.2277 + - - 13.2324 + - 0.0141733 + - -4.87794e-06 + - 7.60568e-10 + - -4.42614e-14 + - -20286.8 + - -44.8217 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1390.0 + - 5000.0 + transport: + diameter: 5.533 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=526.66 K, Pc=45.16 bar (from Joback method) + well-depth: 405.526 +- composition: + C: 4 + H: 8 + O: 1 + name: C4H8O1-3(358) + note: C4H8O1-3(358) + thermo: + data: + - - -2.5369 + - 0.0543996 + - -3.4339e-05 + - 1.0108e-08 + - -1.10263e-12 + - -15298.1 + - 36.7401 + - - 15.4227 + - 0.0170211 + - -6.06348e-06 + - 9.67355e-10 + - -5.71992e-14 + - -22019.4 + - -61.3872 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1371.0 + - 5000.0 + transport: + diameter: 5.862 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=518.21 K, Pc=37.36 bar (from Joback method) + well-depth: 399.024 +- composition: + C: 4 + H: 8 + O: 1 + name: C4H8O1-4(359) + note: C4H8O1-4(359) + thermo: + data: + - - -3.28506 + - 0.0504801 + - -2.51999e-05 + - 3.65744e-09 + - 3.94863e-13 + - -23006.7 + - 41.9349 + - - 14.2361 + - 0.0181176 + - -6.46264e-06 + - 1.03194e-09 + - -6.10557e-14 + - -29947.9 + - -55.2081 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1361.0 + - 5000.0 + transport: + diameter: 6.071 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=536.87 K, Pc=34.85 bar (from Joback method) + well-depth: 413.389 +- composition: + C: 4 + H: 9 + O: 1 + name: PC4H9O(360) + note: PC4H9O(360) + thermo: + data: + - - 1.61175212 + - 0.0460186263 + - -2.42195963e-05 + - 4.56053274e-09 + - 1.72165084e-13 + - -9077.27823 + - 19.886022 + - - 10.2961732 + - 0.0268502788 + - -1.06514981e-05 + - 1.90299635e-09 + - -1.27908115e-13 + - -11985.765 + - -26.7680441 + model: NASA7 + note: 'Thermo library: CBS_QB3_1dHR' + temperature-ranges: + - 100.0 + - 1312.7 + - 5000.0 + transport: + diameter: 6.142 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.34 K, Pc=34.2 bar (from Joback method) + well-depth: 419.909 +- composition: + C: 4 + H: 9 + O: 2 + name: C4H8OOH1-3(363) + note: C4H8OOH1-3(363) + thermo: + data: + - - 3.38642 + - 0.0494794 + - -3.11731e-05 + - 9.34789e-09 + - -9.92349e-13 + - -4340.49 + - 16.5183 + - - 17.5958 + - 0.0178823 + - -5.84602e-06 + - 8.80852e-10 + - -5.00663e-14 + - -9316.09 + - -60.1626 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1407.0 + - 5000.0 + transport: + diameter: 6.34 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=568.29 K, Pc=32.39 bar (from Joback method) + well-depth: 437.585 +- composition: + C: 4 + H: 9 + O: 2 + name: C4H8OOH1-4(364) + note: C4H8OOH1-4(364) + thermo: + data: + - - 1.16451 + - 0.0572956 + - -3.91319e-05 + - 1.28721e-08 + - -1.58263e-12 + - -2587.87 + - 26.7435 + - - 18.5836 + - 0.0174941 + - -5.81083e-06 + - 8.85582e-10 + - -5.07537e-14 + - -8582.6 + - -66.8842 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1400.0 + - 5000.0 + transport: + diameter: 6.34 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=568.29 K, Pc=32.39 bar (from Joback method) + well-depth: 437.585 +- composition: + C: 4 + H: 9 + O: 4 + name: C4H9O4(369) + note: C4H8OOH1-3O2(369) + thermo: + data: + - - 4.62285 + - 0.0629063 + - -4.88786e-05 + - 1.94853e-08 + - -3.10968e-12 + - -23281.3 + - 11.9093 + - - 22.5294 + - 0.0179966 + - -5.8986e-06 + - 8.9046e-10 + - -5.06833e-14 + - -29083.3 + - -82.9866 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1403.0 + - 5000.0 + transport: + diameter: 7.265 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=681.52 K, Pc=25.82 bar (from Joback method) + well-depth: 524.769 +- composition: + C: 4 + H: 9 + O: 4 + name: C4H9O4(382) + note: C4H71-1,3OOH(382) + thermo: + data: + - - 4.61035 + - 0.0684395 + - -6.15662e-05 + - 2.87533e-08 + - -5.31973e-12 + - -18028.5 + - 12.2919 + - - 22.5557 + - 0.0176225 + - -5.69122e-06 + - 8.49882e-10 + - -4.79867e-14 + - -23330.5 + - -80.8627 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1403.0 + - 5000.0 + transport: + diameter: 7.265 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=681.52 K, Pc=25.82 bar (from Joback method) + well-depth: 524.769 +- composition: + C: 4 + H: 8 + O: 3 + name: NC4KET13(396) + note: NC4KET13(396) + thermo: + data: + - - 5.01329 + - 0.0446936 + - -1.93603e-05 + - 9.36915e-10 + - 8.79545e-13 + - -40111.6 + - 8.45811 + - - 20.5329 + - 0.0177924 + - -6.33304e-06 + - 1.0098e-09 + - -5.96861e-14 + - -46451.6 + - -78.2394 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1359.0 + - 5000.0 + transport: + diameter: 6.595 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=626.78 K, Pc=31.74 bar (from Joback method) + well-depth: 482.622 +- composition: + C: 4 + H: 8 + O: 1 + name: NC3H7CHO(408) + note: NC3H7CHO(408) + thermo: + data: + - - 5.30068 + - 0.00500213 + - 8.1222e-05 + - -1.07816e-07 + - 4.25781e-11 + - -27119.8 + - 4.93593 + - - 10.2351 + - 0.0232201 + - -8.46144e-06 + - 1.3759e-09 + - -8.27046e-14 + - -30034.6 + - -28.2583 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + transport: + diameter: 5.669 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=512.77 K, Pc=40.88 bar (from Joback method) + well-depth: 394.835 +- composition: + C: 4 + H: 6 + O: 2 + name: OC4H6O(478) + note: OC4H6O(478) + thermo: + data: + - - 4.21629 + - 0.0357423 + - -2.04226e-05 + - 5.63821e-09 + - -5.88889e-13 + - -37205.6 + - 10.2815 + - - 14.1895 + - 0.0153346 + - -5.24595e-06 + - 8.14655e-10 + - -4.72759e-14 + - -41000.2 + - -44.3772 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1382.0 + - 5000.0 + transport: + diameter: 5.9 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method) + well-depth: 439.364 +- composition: + C: 5 + H: 11 + name: C5H11-1(562) + note: C5H11-1(562) + thermo: + data: + - - 0.098319 + - 0.0558654 + - -3.28856e-05 + - 9.58367e-09 + - -1.08641e-12 + - 4820.66 + - 28.6921 + - - 15.1918 + - 0.0240339 + - -8.19718e-06 + - 1.27003e-09 + - -7.35728e-14 + - -802.149 + - -53.6479 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1394.0 + - 5000.0 + transport: + diameter: 5.734 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=476.65 K, Pc=36.73 bar (from Joback method) + well-depth: 367.022 +- composition: + C: 5 + H: 11 + name: C5H11-2(563) + note: C5H11-2(563) + thermo: + data: + - - 0.817689 + - 0.0492654 + - -2.13786e-05 + - 1.85532e-09 + - 7.06259e-13 + - 3262.21 + - 26.5876 + - - 14.7177 + - 0.0241668 + - -8.18648e-06 + - 1.26272e-09 + - -7.29268e-14 + - -2260.28 + - -50.6071 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1395.0 + - 5000.0 + transport: + diameter: 5.734 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=476.65 K, Pc=36.73 bar (from Joback method) + well-depth: 367.022 +- composition: + C: 5 + H: 10 + name: C5H10-1(565) + note: C5H10-1(565) + thermo: + data: + - - -0.165024 + - 0.0530727 + - -3.10862e-05 + - 8.92413e-09 + - -9.8162e-13 + - -4593.76 + - 28.057 + - - 14.3625 + - 0.0226076 + - -7.70501e-06 + - 1.1933e-09 + - -6.91126e-14 + - -10019.3 + - -51.2512 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1390.0 + - 5000.0 + transport: + diameter: 5.533 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=476.73 K, Pc=40.88 bar (from Joback method) + well-depth: 367.083 +- composition: + C: 5 + H: 11 + O: 1 + name: C5H11O-1(574) + note: C5H11O-1(574) + thermo: + data: + - - 1.61443 + - 0.0584449 + - -3.26028e-05 + - 7.76525e-09 + - -4.4874e-13 + - -12021.0 + - 22.3621 + - - 18.7118 + - 0.0236055 + - -8.05611e-06 + - 1.24901e-09 + - -7.23989e-14 + - -18413.3 + - -71.1769 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1396.0 + - 5000.0 + transport: + diameter: 6.456 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.87 K, Pc=30.66 bar (from Joback method) + well-depth: 437.258 +- composition: + C: 5 + H: 11 + O: 2 + name: C5H11O2-1(577) + note: C5H11O2-1(577) + thermo: + data: + - - 1.4785 + - 0.0656223 + - -4.24002e-05 + - 1.39456e-08 + - -1.86036e-12 + - -13306.5 + - 25.7185 + - - 19.9509 + - 0.0248182 + - -8.50415e-06 + - 1.32191e-09 + - -7.67597e-14 + - -19978.3 + - -74.3587 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1392.0 + - 5000.0 + transport: + diameter: 6.654 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=590.61 K, Pc=29.12 bar (from Joback method) + well-depth: 454.766 +- composition: + C: 5 + H: 12 + O: 2 + name: C5H11O2H-1(578) + note: C5H11O2H-1(578) + thermo: + data: + - - 0.756967 + - 0.0713994 + - -4.75006e-05 + - 1.62337e-08 + - -2.26834e-12 + - -30001.0 + - 28.5559 + - - 20.8827 + - 0.0261587 + - -8.9686e-06 + - 1.39463e-09 + - -8.10033e-14 + - -37186.4 + - -80.1917 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1393.0 + - 5000.0 + transport: + diameter: 6.654 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=590.61 K, Pc=29.12 bar (from Joback method) + well-depth: 454.766 +- composition: + C: 5 + H: 11 + O: 2 + name: C5H11O2-2(579) + note: C5H11O2-2(579) + thermo: + data: + - - 1.95945 + - 0.0673013 + - -4.74262e-05 + - 1.76453e-08 + - -2.71599e-12 + - -15510.2 + - 21.5326 + - - 20.1379 + - 0.0243049 + - -8.24745e-06 + - 1.27345e-09 + - -7.35954e-14 + - -21777.8 + - -75.9194 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1401.0 + - 5000.0 + transport: + diameter: 6.684 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=593.65 K, Pc=28.87 bar (from Joback method) + well-depth: 457.109 +- composition: + C: 5 + H: 11 + O: 2 + name: C5H10OOH1-3(584) + note: C5H10OOH1-3(584) + thermo: + data: + - - 2.21642 + - 0.0596427 + - -3.30151e-05 + - 7.82802e-09 + - -4.53627e-13 + - -6890.38 + - 25.3166 + - - 19.4584 + - 0.0246032 + - -8.38535e-06 + - 1.29884e-09 + - -7.52367e-14 + - -13354.9 + - -69.0616 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1396.0 + - 5000.0 + transport: + diameter: 6.654 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=590.61 K, Pc=29.12 bar (from Joback method) + well-depth: 454.766 +- composition: + C: 5 + H: 11 + O: 2 + name: C5H10OOH1-4(585) + note: C5H10OOH1-4(585) + thermo: + data: + - - 2.21642 + - 0.0596427 + - -3.30151e-05 + - 7.82802e-09 + - -4.53627e-13 + - -6890.38 + - 25.3166 + - - 19.4584 + - 0.0246032 + - -8.38535e-06 + - 1.29884e-09 + - -7.52367e-14 + - -13354.9 + - -69.0616 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1396.0 + - 5000.0 + transport: + diameter: 6.654 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=590.61 K, Pc=29.12 bar (from Joback method) + well-depth: 454.766 +- composition: + C: 5 + H: 11 + O: 2 + name: C5H10OOH2-4(589) + note: C5H10OOH2-4(589) + thermo: + data: + - - 2.69411 + - 0.0613273 + - -3.77803e-05 + - 1.1181e-08 + - -1.20044e-12 + - -9095.0 + - 21.1389 + - - 19.8844 + - 0.0237471 + - -7.98274e-06 + - 1.22497e-09 + - -7.04947e-14 + - -15241.3 + - -71.9594 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1410.0 + - 5000.0 + transport: + diameter: 6.684 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=593.65 K, Pc=28.87 bar (from Joback method) + well-depth: 457.109 +- composition: + C: 5 + H: 10 + O: 1 + name: C5H10O1-3(594) + note: C5H10O1-3(594) + thermo: + data: + - - -7.3877 + - 0.0862948 + - -7.34566e-05 + - 3.18221e-08 + - -5.43058e-12 + - -18064.9 + - 60.9884 + - - 16.1537 + - 0.0222699 + - -7.20968e-06 + - 1.07781e-09 + - -6.08828e-14 + - -25121.7 + - -61.8744 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1445.0 + - 5000.0 + transport: + diameter: 6.177 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=540.82 K, Pc=33.34 bar (from Joback method) + well-depth: 416.433 +- composition: + C: 5 + H: 10 + O: 1 + name: C5H10O1-4(595) + note: C5H10O1-4(595) + thermo: + data: + - - -7.99511 + - 0.0848028 + - -6.84821e-05 + - 2.79647e-08 + - -4.48602e-12 + - -27934.7 + - 63.6835 + - - 15.6838 + - 0.0228597 + - -7.36869e-06 + - 1.09856e-09 + - -6.19426e-14 + - -35236.5 + - -60.6987 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1470.0 + - 5000.0 + transport: + diameter: 6.285 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=553.62 K, Pc=32.39 bar (from Joback method) + well-depth: 426.289 +- composition: + C: 5 + H: 11 + O: 4 + name: C5H11O4(600) + note: C5H10OOH1-3O2(600) + thermo: + data: + - - 2.92124 + - 0.0767602 + - -5.10112e-05 + - 1.59643e-08 + - -1.8298e-12 + - -25548.7 + - 22.7306 + - - 27.1106 + - 0.0234082 + - -8.1172e-06 + - 1.27231e-09 + - -7.43222e-14 + - -34140.6 + - -108.093 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1394.0 + - 5000.0 + transport: + diameter: 7.58 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=703.74 K, Pc=23.47 bar (from Joback method) + well-depth: 541.879 +- composition: + C: 5 + H: 11 + O: 4 + name: C5H11O4(601) + note: C5H10OOH1-4O2(601) + thermo: + data: + - - 2.92124 + - 0.0767602 + - -5.10112e-05 + - 1.59643e-08 + - -1.8298e-12 + - -25548.7 + - 22.7306 + - - 27.1106 + - 0.0234082 + - -8.1172e-06 + - 1.27231e-09 + - -7.43222e-14 + - -34140.6 + - -108.093 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1394.0 + - 5000.0 + transport: + diameter: 7.58 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=703.74 K, Pc=23.47 bar (from Joback method) + well-depth: 541.879 +- composition: + C: 5 + H: 10 + O: 3 + name: NC5KET13(613) + note: NC5KET13(613) + thermo: + data: + - - 3.00527 + - 0.0657859 + - -4.36349e-05 + - 1.39803e-08 + - -1.68002e-12 + - -42409.5 + - 19.0078 + - - 22.5902 + - 0.0217812 + - -7.38064e-06 + - 1.13911e-09 + - -6.58296e-14 + - -49267.9 + - -86.5971 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1405.0 + - 5000.0 + transport: + diameter: 6.909 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=648.40 K, Pc=28.57 bar (from Joback method) + well-depth: 499.265 +- composition: + C: 5 + H: 11 + O: 4 + name: C5H11O4(616) + note: C5H91-3,5OOH(616) + thermo: + data: + - - 2.50133 + - 0.0793141 + - -5.51609e-05 + - 1.83964e-08 + - -2.32881e-12 + - -17513.0 + - 26.433 + - - 27.5716 + - 0.0226282 + - -7.85652e-06 + - 1.23252e-09 + - -7.20427e-14 + - -26270.3 + - -108.648 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1397.0 + - 5000.0 + transport: + diameter: 7.58 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=703.74 K, Pc=23.47 bar (from Joback method) + well-depth: 541.879 +- composition: + C: 5 + H: 11 + O: 4 + name: C5H11O4(618) + note: C5H92-1,4OOH(618) + thermo: + data: + - - 3.42923 + - 0.0733174 + - -5.05533e-05 + - 1.77709e-08 + - -2.53421e-12 + - -18921.3 + - 22.6144 + - - 24.6778 + - 0.0247897 + - -8.53168e-06 + - 1.33018e-09 + - -7.7405e-14 + - -26400.9 + - -91.8794 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1413.0 + - 5000.0 + transport: + diameter: 7.58 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=703.74 K, Pc=23.47 bar (from Joback method) + well-depth: 541.879 +- composition: + C: 5 + H: 10 + O: 3 + name: C5H10O3(643) + note: C5H9O1-2OOH-4(643) + thermo: + data: + - - -1.63459 + - 0.0837429 + - -6.46449e-05 + - 2.45435e-08 + - -3.63638e-12 + - -30244.4 + - 38.101 + - - 24.0742 + - 0.021005 + - -7.12966e-06 + - 1.10196e-09 + - -6.37577e-14 + - -38690.6 + - -98.6615 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1422.0 + - 5000.0 + transport: + diameter: 6.997 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=640.91 K, Pc=27.18 bar (from Joback method) + well-depth: 493.502 +- composition: + C: 5 + H: 9 + O: 2 + name: CHOCH2C3H6O(664) + note: CHOCH2C3H6O(664) + thermo: + data: + - - 3.92095 + - 0.0494039 + - -1.996e-05 + - -1.05667e-09 + - 1.70331e-12 + - -24364.9 + - 13.3503 + - - 21.1225 + - 0.019083 + - -6.52403e-06 + - 1.01368e-09 + - -5.88793e-14 + - -31115.2 + - -82.1812 + model: NASA7 + note: 'Thermo library: CurranPentane' + temperature-ranges: + - 200.0 + - 1323.0 + - 5000.0 + transport: + diameter: 6.714 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=626.32 K, Pc=30.06 bar (from Joback method) + well-depth: 482.263 +- composition: + C: 7 + H: 15 + name: CC[CH]CCCC(871) + note: CC[CH]CCCC(871) + thermo: + data: + - - 0.869630175 + - 0.0703717754 + - -3.49834601e-05 + - 7.97987216e-09 + - -7.11973619e-13 + - -2437.92434 + - 30.1351329 + - - 23.6826868 + - 0.0339792832 + - -1.32128106e-05 + - 2.19160649e-09 + - -1.34866018e-13 + - -13878.428 + - -100.89592 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 2507.45 + - 5000.0 + transport: + diameter: 6.366 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method) + well-depth: 402.997 +- composition: + C: 7 + H: 15 + name: CCC[CH]CCC(872) + note: CCC[CH]CCC(872) + thermo: + data: + - - 0.869630175 + - 0.0703717754 + - -3.49834601e-05 + - 7.97987216e-09 + - -7.11973619e-13 + - -2437.92434 + - 29.4419857 + - - 23.6826868 + - 0.0339792832 + - -1.32128106e-05 + - 2.19160649e-09 + - -1.34866018e-13 + - -13878.428 + - -101.589067 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 2507.45 + - 5000.0 + transport: + diameter: 6.366 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method) + well-depth: 402.997 +- composition: + C: 6 + H: 13 + name: '[CH2]CCCCC(873)' + note: '[CH2]CCCCC(873)' + thermo: + data: + - - 0.795708359 + - 0.061583066 + - -2.70844205e-05 + - 7.89321402e-10 + - 1.81278598e-12 + - 1732.05117 + - 27.3957973 + - - 11.7154254 + - 0.0395169961 + - -1.58793538e-05 + - 2.865315e-09 + - -1.94138575e-13 + - -2015.59966 + - -31.7695999 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + radical(RCCJ) + temperature-ranges: + - 100.0 + - 1257.31 + - 5000.0 + transport: + diameter: 6.051 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=500.24 K, Pc=32.8 bar (from Joback method) + well-depth: 385.187 +- composition: + C: 7 + H: 15 + name: C[CH]CCCCC(874) + note: C[CH]CCCCC(874) + thermo: + data: + - - 0.630263227 + - 0.0721853761 + - -3.74649685e-05 + - 9.23898472e-09 + - -9.12001703e-13 + - -2427.61898 + - 31.1735876 + - - 18.6861888 + - 0.0396209921 + - -1.54409153e-05 + - 2.61881522e-09 + - -1.65772504e-13 + - -10436.7727 + - -70.3182472 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 2217.86 + - 5000.0 + transport: + diameter: 6.366 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method) + well-depth: 402.997 +- composition: + C: 7 + H: 15 + name: '[CH2]CCCCCC(875)' + note: '[CH2]CCCCCC(875)' + thermo: + data: + - - -0.0236928837 + - 0.0780769384 + - -4.55284256e-05 + - 1.31111387e-08 + - -1.52703358e-12 + - -1097.02263 + - 32.6059935 + - - 19.4311213 + - 0.0380066429 + - -1.45792367e-05 + - 2.48700614e-09 + - -1.59402516e-13 + - -8653.53876 + - -74.165442 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + radical(RCCJ) + temperature-ranges: + - 100.0 + - 1942.12 + - 5000.0 + transport: + diameter: 6.366 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.37 K, Pc=29.47 bar (from Joback method) + well-depth: 402.997 +- composition: + O: 2 + name: O2(877) + note: O=O(877) + thermo: + data: + - - 3.53732181 + - -0.0012157093 + - 5.31617825e-06 + - -4.89443423e-09 + - 1.45845042e-12 + - 10304.4825 + - 4.68368406 + - - 3.15382425 + - 0.00167803802 + - -7.6997102e-07 + - 1.51274714e-10 + - -1.087818e-14 + - 10302.2522 + - 6.16753883 + model: NASA7 + note: 'Thermo library: primaryThermoLibrary' + temperature-ranges: + - 100.0 + - 1074.56 + - 5000.0 + transport: + diameter: 4.347 + geometry: linear + model: gas + note: Epsilon & sigma estimated with Tc=290.09 K, Pc=51.31 bar (from Joback method) + well-depth: 223.367 +- composition: + C: 6 + H: 12 + name: C6H12(898) + note: C=CCCCC(898) + thermo: + data: + - - 1.14824887 + - 0.0522684319 + - -5.10107031e-06 + - -2.23284643e-08 + - 1.00607416e-11 + - -7595.80391 + - 24.8069509 + - - 10.9451534 + - 0.0375731703 + - -1.50431733e-05 + - 2.7729664e-09 + - -1.93021749e-13 + - -10955.7818 + - -29.0051894 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds- + CdsHH) + temperature-ranges: + - 100.0 + - 1073.47 + - 5000.0 + transport: + diameter: 5.851 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=500.32 K, Pc=36.29 bar (from Joback method) + well-depth: 385.248 +- composition: + C: 6 + H: 13 + name: C[CH]CCCC(904) + note: C[CH]CCCC(904) + thermo: + data: + - - 1.10039321 + - 0.0591157476 + - -2.83095902e-05 + - 5.9660026e-09 + - -4.29276293e-13 + - 418.933947 + - 27.2710425 + - - 15.9931113 + - 0.0337707304 + - -1.29503255e-05 + - 2.17612108e-09 + - -1.36869272e-13 + - -6346.40212 + - -57.0188358 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1919.38 + - 5000.0 + transport: + diameter: 6.051 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=500.24 K, Pc=32.8 bar (from Joback method) + well-depth: 385.187 +- composition: + C: 6 + H: 13 + name: CC[CH]CCC(905) + note: CC[CH]CCC(905) + thermo: + data: + - - 1.3368653 + - 0.0573244229 + - -2.5873773e-05 + - 4.74280473e-09 + - -2.39011366e-13 + - 408.838993 + - 26.2441731 + - - 17.0742526 + - 0.032927596 + - -1.28645657e-05 + - 2.1625429e-09 + - -1.35165617e-13 + - -7307.06688 + - -64.1336187 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 2003.8 + - 5000.0 + transport: + diameter: 6.051 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=500.24 K, Pc=32.8 bar (from Joback method) + well-depth: 385.187 +- composition: + C: 6 + H: 13 + O: 1 + name: CCCCCC[O](907) + note: CCCCCC[O](907) + thermo: + data: + - - 1.57509998 + - 0.0650459619 + - -3.34766277e-05 + - 7.87160444e-09 + - -7.38770413e-13 + - -15078.6896 + - 26.2846254 + - - 13.3809933 + - 0.0434142196 + - -1.86133219e-05 + - 3.33263971e-09 + - -2.18978558e-13 + - -20233.3042 + - -39.8892174 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + + group(Cs-CsHHH) + radical(CCOJ) + temperature-ranges: + - 100.0 + - 2183.07 + - 5000.0 + transport: + diameter: 6.769 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=590.21 K, Pc=27.64 bar (from Joback method) + well-depth: 454.463 +- composition: + C: 6 + H: 14 + O: 2 + name: CCCCCCOO(908) + note: CCCCCCOO(908) + thermo: + data: + - - 0.065791806 + - 0.0894452421 + - -6.60906774e-05 + - 2.65915335e-08 + - -4.61898441e-12 + - -33559.91 + - 31.6754813 + - - 11.9349748 + - 0.0525767222 + - -2.31447633e-05 + - 4.35815407e-09 + - -3.02597391e-13 + - -36616.7727 + - -28.5879641 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1287.73 + - 5000.0 + transport: + diameter: 6.967 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=612.80 K, Pc=26.33 bar (from Joback method) + well-depth: 471.856 +- composition: + C: 6 + H: 13 + O: 2 + name: CCCCCCO[O](909) + note: CCCCCCO[O](909) + thermo: + data: + - - 0.333034293 + - 0.0856155145 + - -6.92568007e-05 + - 3.32973076e-08 + - -7.14860326e-12 + - -15288.9085 + - 31.4913594 + - - 8.75507568 + - 0.0536408573 + - -2.37343441e-05 + - 4.49263354e-09 + - -3.13713576e-13 + - -17063.5835 + - -9.57977761 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1053.6 + - 5000.0 + transport: + diameter: 6.967 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=612.80 K, Pc=26.33 bar (from Joback method) + well-depth: 471.856 +- composition: + C: 6 + H: 13 + O: 2 + name: C6H13O2(919) + note: CCCCC(C)O[O](919) + thermo: + data: + - - 0.219326123 + - 0.0849261364 + - -6.42065386e-05 + - 2.69561398e-08 + - -4.88245103e-12 + - -16802.9858 + - 31.5405102 + - - 11.415836 + - 0.0490497312 + - -2.10976881e-05 + - 3.93422486e-09 + - -2.7195432e-13 + - -19598.4015 + - -24.9597497 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1248.34 + - 5000.0 + transport: + diameter: 6.997 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.70 K, Pc=26.11 bar (from Joback method) + well-depth: 474.089 +- composition: + C: 5 + H: 10 + O: 1 + name: C5H10O(953) + note: CCCCC=O(953) + thermo: + data: + - - 1.63554831 + - 0.0520731903 + - -2.7733399e-05 + - 6.90633534e-09 + - -6.84306174e-13 + - -30090.2169 + - 22.3652577 + - - 15.0689963 + - 0.0278053714 + - -1.12932685e-05 + - 1.95642585e-09 + - -1.25423659e-13 + - -36039.0836 + - -53.1214892 + model: NASA7 + note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)' + temperature-ranges: + - 100.0 + - 2214.27 + - 5000.0 + transport: + diameter: 5.985 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=535.59 K, Pc=36.29 bar (from Joback method) + well-depth: 412.408 +- composition: + C: 6 + H: 13 + O: 2 + name: C6H13O2(990) + note: C[CH]CCC(C)OO(990) + thermo: + data: + - - 0.327603386 + - 0.0864629733 + - -7.01948036e-05 + - 3.39936451e-08 + - -7.40315265e-12 + - -11705.363 + - 33.1452536 + - - 8.44338795 + - 0.0550970505 + - -2.47361158e-05 + - 4.71215292e-09 + - -3.30199517e-13 + - -13385.2997 + - -6.28776217 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1035.0 + - 5000.0 + transport: + diameter: 6.997 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.70 K, Pc=26.11 bar (from Joback method) + well-depth: 474.089 +- composition: + C: 4 + H: 8 + O: 1 + name: C[CH]CC[O](996) + note: C[CH]CC[O](996) + thermo: + data: + - - 3.44242773 + - 0.0298367824 + - -6.59904445e-06 + - -1.96415856e-09 + - 6.28700602e-13 + - 14825.4282 + - 18.0709606 + - - 16.5621693 + - 0.0192352191 + - -8.57313495e-06 + - 1.47385261e-09 + - -9.0583846e-14 + - 5903.97125 + - -62.7908519 + model: NASA7 + note: 'Thermo library: CBS_QB3_1dHR + radical(CCOJ) + radical(RCCJC)' + temperature-ranges: + - 100.0 + - 2180.06 + - 5000.0 + transport: + diameter: 6.142 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.34 K, Pc=34.2 bar (from Joback method) + well-depth: 419.909 +- composition: + C: 3 + H: 6 + O: 1 + name: C3H6O(1009) + note: '[CH2]C(C)[O](1009)' + thermo: + data: + - - 2.31264993 + - 0.0315467248 + - -1.13720765e-05 + - -6.94369377e-09 + - 4.77502796e-12 + - 17980.8473 + - 16.2157938 + - - 9.16944819 + - 0.0161632875 + - -6.02265486e-06 + - 1.08380261e-09 + - -7.52408222e-14 + - 15995.8068 + - -19.903829 + model: NASA7 + note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)' + temperature-ranges: + - 100.0 + - 1009.6 + - 5000.0 + transport: + diameter: 5.858 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=525.91 K, Pc=38.01 bar (from Joback method) + well-depth: 404.948 +- composition: + C: 7 + H: 14 + name: C7H14(1099) + note: C=CCCCCC(1099) + thermo: + data: + - - 0.376999823 + - 0.068458118 + - -2.35459131e-05 + - -8.78915059e-09 + - 5.8069814e-12 + - -10427.684 + - 29.8245665 + - - 12.944884 + - 0.0442102051 + - -1.78572559e-05 + - 3.27300008e-09 + - -2.25635432e-13 + - -14578.1754 + - -38.101575 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- + CdsCsH) + group(Cds-CdsHH) + temperature-ranges: + - 100.0 + - 1137.87 + - 5000.0 + transport: + diameter: 6.166 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=523.42 K, Pc=32.43 bar (from Joback method) + well-depth: 403.036 +- composition: + C: 7 + H: 14 + name: C7H14(1101) + note: CC=CCCCC(1101) + thermo: + data: + - - 0.400373982 + - 0.068860822 + - -2.83529381e-05 + - -1.71134136e-09 + - 2.95620457e-12 + - -11902.2046 + - 29.3087564 + - - 12.734447 + - 0.0445273711 + - -1.8054914e-05 + - 3.28370036e-09 + - -2.23936533e-13 + - -16121.4584 + - -37.5837647 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + temperature-ranges: + - 100.0 + - 1225.68 + - 5000.0 + transport: + diameter: 6.24 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=536.27 K, Pc=32.06 bar (from Joback method) + well-depth: 412.931 +- composition: + C: 7 + H: 16 + O: 2 + name: CCCCCCCOO(1115) + note: CCCCCCCOO(1115) + thermo: + data: + - - -0.53821904 + - 0.103719363 + - -7.81466607e-05 + - 3.23616391e-08 + - -5.80433985e-12 + - -36399.0545 + - 36.0899696 + - - 12.7958844 + - 0.06107403 + - -2.70008016e-05 + - 5.09906106e-09 + - -3.54865224e-13 + - -39734.4406 + - -31.2222298 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1250.7 + - 5000.0 + transport: + diameter: 7.279 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=634.94 K, Pc=23.91 bar (from Joback method) + well-depth: 488.907 +- composition: + C: 6 + H: 13 + O: 2 + name: C6H13O2(1144) + note: CCCC(CC)O[O](1144) + thermo: + data: + - - 0.219326123 + - 0.0849261364 + - -6.42065386e-05 + - 2.69561398e-08 + - -4.88245103e-12 + - -16802.9858 + - 31.5405102 + - - 11.415836 + - 0.0490497312 + - -2.10976881e-05 + - 3.93422486e-09 + - -2.7195432e-13 + - -19598.4015 + - -24.9597497 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1248.34 + - 5000.0 + transport: + diameter: 6.997 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.70 K, Pc=26.11 bar (from Joback method) + well-depth: 474.089 +- composition: + C: 7 + H: 14 + name: C7H14(1160) + note: CCC=CCCC(1160) + thermo: + data: + - - 0.516513764 + - 0.0646822665 + - -1.31163233e-05 + - -1.94267008e-08 + - 9.49338316e-12 + - -11768.2821 + - 29.5503762 + - - 12.523462 + - 0.0444654044 + - -1.78890814e-05 + - 3.29345155e-09 + - -2.28555512e-13 + - -15811.8978 + - -35.9307033 + model: NASA7 + note: |- + Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + group(Cds-CdsCsH) + group(Cds-CdsCsH) + temperature-ranges: + - 100.0 + - 1093.69 + - 5000.0 + transport: + diameter: 6.24 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=536.27 K, Pc=32.06 bar (from Joback method) + well-depth: 412.931 +- composition: + C: 7 + H: 15 + O: 1 + name: C7H15O(1245) + note: CCCCCC(C)[O](1245) + thermo: + data: + - - -0.447158203 + - 0.0891509735 + - -5.88190022e-05 + - 1.98848051e-08 + - -2.76336006e-12 + - -18806.5998 + - 34.4797188 + - - 18.0491074 + - 0.0440405913 + - -1.75617568e-05 + - 3.11448194e-09 + - -2.070478e-13 + - -24873.7059 + - -63.9051128 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + temperature-ranges: + - 100.0 + - 1640.1 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 16 + O: 2 + name: C7H16O2(1246) + note: CCCCCC(C)OO(1246) + thermo: + data: + - - -0.770505263 + - 0.104279451 + - -7.68138419e-05 + - 3.00294103e-08 + - -4.94992459e-12 + - -37907.7223 + - 36.5748113 + - - 15.8738404 + - 0.0558994688 + - -2.40792055e-05 + - 4.48218796e-09 + - -3.0880579e-13 + - -42488.6953 + - -49.0387215 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1376.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1247) + note: CCCCCC(C)O[O](1247) + thermo: + data: + - - -0.385638177 + - 0.0992145614 + - -7.63200201e-05 + - 3.28021089e-08 + - -6.09813545e-12 + - -19642.1094 + - 35.9581115 + - - 12.3290156 + - 0.0574630502 + - -2.49072356e-05 + - 4.66447762e-09 + - -3.23358558e-13 + - -22739.7203 + - -27.8915212 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1218.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 1 + name: C7H15O(1254) + note: CCCCC([O])CC(1254) + thermo: + data: + - - -0.447158203 + - 0.0891509735 + - -5.88190022e-05 + - 1.98848051e-08 + - -2.76336006e-12 + - -18806.5998 + - 34.4797188 + - - 18.0491074 + - 0.0440405913 + - -1.75617568e-05 + - 3.11448194e-09 + - -2.070478e-13 + - -24873.7059 + - -63.9051128 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + temperature-ranges: + - 100.0 + - 1640.1 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 16 + O: 2 + name: C7H16O2(1255) + note: CCCCC(CC)OO(1255) + thermo: + data: + - - -0.770505263 + - 0.104279451 + - -7.68138419e-05 + - 3.00294103e-08 + - -4.94992459e-12 + - -37907.7223 + - 36.5748113 + - - 15.8738404 + - 0.0558994688 + - -2.40792055e-05 + - 4.48218796e-09 + - -3.0880579e-13 + - -42488.6953 + - -49.0387215 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1376.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1256) + note: CCCCC(CC)O[O](1256) + thermo: + data: + - - -0.385638177 + - 0.0992145614 + - -7.63200201e-05 + - 3.28021089e-08 + - -6.09813545e-12 + - -19642.1094 + - 35.9581115 + - - 12.3290156 + - 0.0574630502 + - -2.49072356e-05 + - 4.66447762e-09 + - -3.23358558e-13 + - -22739.7203 + - -27.8915212 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1218.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1283) + note: CCCCCCCO[O](1283) + thermo: + data: + - - -0.284331941 + - 0.100040182 + - -8.17980185e-05 + - 3.96305312e-08 + - -8.54499539e-12 + - -18127.4882 + - 35.9540658 + - - 9.72814571 + - 0.0619630817 + - -2.74958154e-05 + - 5.21230291e-09 + - -3.64288372e-13 + - -20233.7349 + - -12.8561152 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1051.82 + - 5000.0 + transport: + diameter: 7.279 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=634.94 K, Pc=23.91 bar (from Joback method) + well-depth: 488.907 +- composition: + C: 7 + H: 15 + O: 1 + name: C7H15O(1292) + note: CCCC([O])CCC(1292) + thermo: + data: + - - -0.447158203 + - 0.0891509735 + - -5.88190022e-05 + - 1.98848051e-08 + - -2.76336006e-12 + - -18806.5998 + - 33.7865716 + - - 18.0491074 + - 0.0440405913 + - -1.75617568e-05 + - 3.11448194e-09 + - -2.070478e-13 + - -24873.7059 + - -64.5982599 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + temperature-ranges: + - 100.0 + - 1640.1 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 16 + O: 2 + name: C7H16O2(1293) + note: CCCC(CCC)OO(1293) + thermo: + data: + - - -0.770505263 + - 0.104279451 + - -7.68138419e-05 + - 3.00294103e-08 + - -4.94992459e-12 + - -37907.7223 + - 35.8816641 + - - 15.8738404 + - 0.0558994688 + - -2.40792055e-05 + - 4.48218796e-09 + - -3.0880579e-13 + - -42488.6953 + - -49.7318687 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + temperature-ranges: + - 100.0 + - 1376.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1294) + note: CCCC(CCC)O[O](1294) + thermo: + data: + - - -0.385638177 + - 0.0992145614 + - -7.63200201e-05 + - 3.28021089e-08 + - -6.09813545e-12 + - -19642.1094 + - 35.2649643 + - - 12.3290156 + - 0.0574630502 + - -2.49072356e-05 + - 4.66447762e-09 + - -3.23358558e-13 + - -22739.7203 + - -28.5846684 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 1218.13 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 1 + name: CCCCCCC[O](1296) + note: CCCCCCC[O](1296) + thermo: + data: + - - 0.695815189 + - 0.0816640638 + - -5.07059982e-05 + - 1.76561336e-08 + - -2.9378912e-12 + - -17901.6825 + - 31.7651642 + - - 5.74815581 + - 0.0646308837 + - -2.91717297e-05 + - 5.55622781e-09 + - -3.8833187e-13 + - -19100.5729 + - 6.52667806 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + temperature-ranges: + - 100.0 + - 1186.47 + - 5000.0 + transport: + diameter: 7.082 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=612.44 K, Pc=25.05 bar (from Joback method) + well-depth: 471.578 +- composition: + C: 1 + H: 2 + O: 2 + name: '[O]C[O](1343)' + note: '[O]C[O](1343)' + thermo: + data: + - - 5.67714881 + - -0.00771640142 + - 2.71171189e-05 + - -1.79271415e-08 + - 3.39820021e-12 + - 6337.73595 + - 0.967277151 + - - 6.5200866 + - 0.0150026332 + - -1.02614352e-05 + - 2.04719117e-09 + - -1.37413584e-13 + - 1620.31487 + - -15.2433141 + model: NASA7 + note: 'Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)' + temperature-ranges: + - 100.0 + - 1894.84 + - 5000.0 + transport: + diameter: 5.898 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=567.13 K, Pc=40.16 bar (from Joback method) + well-depth: 436.691 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1444) + note: CCC[CH]CC(C)OO(1444) + thermo: + data: + - - -0.255715051 + - 0.101249604 + - -8.68585728e-05 + - 4.64739708e-08 + - -1.13584142e-11 + - -14544.7115 + - 37.3242509 + - - 7.8906047 + - 0.0661630418 + - -3.01888037e-05 + - 5.79410103e-09 + - -4.07788581e-13 + - -16057.827 + - -1.37455076 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 928.69 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1445) + note: CC[CH]CCC(C)OO(1445) + thermo: + data: + - - -0.255715051 + - 0.101249604 + - -8.68585728e-05 + - 4.64739708e-08 + - -1.13584142e-11 + - -14544.7115 + - 37.3242509 + - - 7.8906047 + - 0.0661630418 + - -3.01888037e-05 + - 5.79410103e-09 + - -4.07788581e-13 + - -16057.827 + - -1.37455076 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 928.69 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1446) + note: C[CH]CCCC(C)OO(1446) + thermo: + data: + - - -0.289468064 + - 0.100884685 + - -8.27278226e-05 + - 4.03186434e-08 + - -8.79682484e-12 + - -14543.9567 + - 37.6068647 + - - 9.41772244 + - 0.0634169332 + - -2.84961529e-05 + - 5.43146846e-09 + - -3.80744003e-13 + - -16555.9172 + - -9.57107714 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1036.31 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1463) + note: CC[CH]CC(CC)OO(1463) + thermo: + data: + - - -0.255715051 + - 0.101249604 + - -8.68585728e-05 + - 4.64739708e-08 + - -1.13584142e-11 + - -14544.7115 + - 37.3242509 + - - 7.8906047 + - 0.0661630418 + - -3.01888037e-05 + - 5.79410103e-09 + - -4.07788581e-13 + - -16057.827 + - -1.37455076 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 928.69 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1464) + note: '[CH2]CC(CCCC)OO(1464)' + thermo: + data: + - - -0.60357998 + - 0.103441113 + - -8.16944153e-05 + - 3.51445587e-08 + - -6.43837167e-12 + - -13230.3551 + - 37.7670337 + - - 14.1562198 + - 0.0560768565 + - -2.46973812e-05 + - 4.66060684e-09 + - -3.24426418e-13 + - -16909.9516 + - -36.6925505 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) + temperature-ranges: + - 100.0 + - 1246.5 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1465) + note: C[CH]CCC(CC)OO(1465) + thermo: + data: + - - -0.289468064 + - 0.100884685 + - -8.27278226e-05 + - 4.03186434e-08 + - -8.79682484e-12 + - -14543.9567 + - 37.6068647 + - - 9.41772244 + - 0.0634169332 + - -2.84961529e-05 + - 5.43146846e-09 + - -3.80744003e-13 + - -16555.9172 + - -9.57107714 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1036.31 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 6 + H: 13 + O: 2 + name: C6H13O2(1478) + note: C[CH]CC(CC)OO(1478) + thermo: + data: + - - 0.327603386 + - 0.0864629733 + - -7.01948036e-05 + - 3.39936451e-08 + - -7.40315265e-12 + - -11705.363 + - 33.1452536 + - - 8.44338795 + - 0.0550970505 + - -2.47361158e-05 + - 4.71215292e-09 + - -3.30199517e-13 + - -13385.2997 + - -6.28776217 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1035.0 + - 5000.0 + transport: + diameter: 6.997 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.70 K, Pc=26.11 bar (from Joback method) + well-depth: 474.089 +- composition: + C: 4 + H: 8 + O: 1 + name: C4H8O(1487) + note: '[CH2]CC(C)[O](1487)' + thermo: + data: + - - 1.83920652 + - 0.0456812732 + - -3.00028598e-05 + - 1.02466834e-08 + - -1.45618697e-12 + - 14457.5984 + - 19.8468696 + - - 10.1548842 + - 0.0246338595 + - -1.00258218e-05 + - 1.81952932e-09 + - -1.23089071e-13 + - 11829.2282 + - -24.0772154 + model: NASA7 + note: 'Thermo library: CBS_QB3_1dHR + radical(CC(C)OJ) + radical(RCCJ)' + temperature-ranges: + - 100.0 + - 1580.39 + - 5000.0 + transport: + diameter: 6.173 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=548.60 K, Pc=33.88 bar (from Joback method) + well-depth: 422.421 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1558) + note: C[CH]CC(CCC)OO(1558) + thermo: + data: + - - -0.289468064 + - 0.100884685 + - -8.27278226e-05 + - 4.03186434e-08 + - -8.79682484e-12 + - -14543.9567 + - 37.6068647 + - - 9.41772244 + - 0.0634169332 + - -2.84961529e-05 + - 5.43146846e-09 + - -3.80744003e-13 + - -16555.9172 + - -9.57107714 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1036.31 + - 5000.0 + transport: + diameter: 7.309 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=637.69 K, Pc=23.73 bar (from Joback method) + well-depth: 491.023 +- composition: + C: 5 + H: 10 + O: 1 + name: C5H10O(1562) + note: '[CH2]CC([O])CC(1562)' + thermo: + data: + - - 0.923873426 + - 0.0597864863 + - -3.9591962e-05 + - 1.34152878e-08 + - -1.8551404e-12 + - 11549.3559 + - 26.8592211 + - - 14.2457797 + - 0.0277911598 + - -1.07756772e-05 + - 1.88057179e-09 + - -1.23701789e-13 + - 7111.87812 + - -44.2069708 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + + radical(CC(C)OJ) + radical(RCCJ) + temperature-ranges: + - 100.0 + - 1665.48 + - 5000.0 + transport: + diameter: 6.487 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=571.01 K, Pc=30.39 bar (from Joback method) + well-depth: 439.678 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(1597) + note: CCCC1CC(C)O1(1597) + thermo: + data: + - - 0.434646692 + - 0.0613706301 + - 2.45189764e-05 + - -7.55958403e-08 + - 3.4646783e-11 + - -25922.0846 + - 27.8643167 + - - 15.3788977 + - 0.0403931855 + - -1.22814175e-05 + - 1.99572702e-09 + - -1.3408013e-13 + - -30552.9609 + - -53.1583435 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + temperature-ranges: + - 100.0 + - 924.74 + - 5000.0 + transport: + diameter: 6.702 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=579.52 K, Pc=27.97 bar (from Joback method) + well-depth: 446.231 +- composition: + C: 7 + H: 14 + O: 2 + name: C7H14O2(1598) + note: CC=CC(CCC)OO(1598) + thermo: + data: + - - -0.65089856 + - 0.0967240496 + - -7.01751805e-05 + - 2.60524158e-08 + - -3.97736867e-12 + - -24052.5077 + - 37.0984085 + - - 18.4792859 + - 0.0458683153 + - -1.94770471e-05 + - 3.58973982e-09 + - -2.45191246e-13 + - -29809.4035 + - -63.0096714 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs- + CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + temperature-ranges: + - 100.0 + - 1504.67 + - 5000.0 + transport: + diameter: 7.17 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=649.11 K, Pc=25.59 bar (from Joback method) + well-depth: 499.811 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(1601) + note: C[CH]CC([O])CCC(1601) + thermo: + data: + - - 0.400958326 + - 0.0820577638 + - -5.4358943e-05 + - 1.96557903e-08 + - -3.12073774e-12 + - 4539.57998 + - 34.1478986 + - - 10.1823592 + - 0.0533585035 + - -2.27818887e-05 + - 4.21427175e-09 + - -2.89087123e-13 + - 1872.58989 + - -16.0730187 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1363.29 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 15 + O: 2 + name: C7H15O2(1633) + note: CCC[CH]CCCOO(1633) + thermo: + data: + - - -0.0160795981 + - 0.0991983459 + - -7.3998251e-05 + - 1.09322707e-08 + - 1.74653718e-11 + - -13036.5027 + - 36.8872864 + - - 6.20866146 + - 0.0691834218 + - -3.19616861e-05 + - 6.15616903e-09 + - -4.33763662e-13 + - -13962.2032 + - 8.43420165 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 562.47 + - 5000.0 + transport: + diameter: 7.279 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=634.94 K, Pc=23.91 bar (from Joback method) + well-depth: 488.907 +- composition: + C: 1 + H: 2 + O: 1 + name: '[CH2][O](1697)' + note: '[CH2][O](1697)' + thermo: + data: + - - 3.83181311 + - -0.00175509771 + - 2.70881578e-05 + - -3.50244873e-08 + - 1.36076239e-11 + - 23217.1204 + - 7.32599252 + - - 6.54078368 + - 0.000744593009 + - 5.5224988e-07 + - -9.75307015e-11 + - 3.60498007e-15 + - 22092.6041 + - -8.86003262 + model: NASA7 + note: 'Thermo library: NOx2018 + radical(H3COJ) + radical(CsJOH)' + temperature-ranges: + - 100.0 + - 936.59 + - 5000.0 + transport: + diameter: 5.189 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=475.77 K, Pc=49.45 bar (from Joback method) + well-depth: 366.34 +- composition: + C: 3 + H: 5 + name: '[CH]1CC1(1735)' + note: '[CH]1CC1(1735)' + thermo: + data: + - - 3.86881616 + - -0.00851736409 + - 7.55075252e-05 + - -8.56588731e-08 + - 3.02565929e-11 + - 32245.3434 + - 9.76830006 + - - 5.66099865 + - 0.0139671857 + - -5.1067826e-06 + - 1.01237883e-09 + - -7.7668446e-14 + - 30481.3574 + - -6.09590969 + model: NASA7 + note: 'Thermo library: CurranPentane + radical(cyclopropane)' + temperature-ranges: + - 100.0 + - 973.73 + - 5000.0 + transport: + diameter: 5.289 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=456.87 K, Pc=44.86 bar (from Joback method) + well-depth: 351.793 +- composition: + C: 3 + H: 5 + O: 2 + name: C3H5O2(1740) + note: C=CCO[O](1740) + thermo: + data: + - - 2.06465818 + - 0.0492159203 + - -7.83354894e-05 + - 7.4602794e-08 + - -2.75794011e-11 + - 10788.6906 + - 17.8803938 + - - 3.7184376 + - 0.0268415011 + - -1.27528104e-05 + - 2.42038764e-09 + - -1.65906556e-13 + - 11027.6303 + - 13.2506105 + model: NASA7 + note: 'Thermo library: CurranPentane + radical(ROOJ)' + temperature-ranges: + - 100.0 + - 844.29 + - 5000.0 + transport: + diameter: 5.815 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=545.77 K, Pc=40.31 bar (from Joback method) + well-depth: 420.239 +- composition: + C: 3 + H: 5 + O: 1 + name: '[CH2]C1CO1(1811)' + note: '[CH2]C1CO1(1811)' + thermo: + data: + - - 2.88576201 + - 0.0160083097 + - 2.34831289e-05 + - -3.95419374e-08 + - 1.54665269e-11 + - 12632.8728 + - 13.0543953 + - - 8.52631638 + - 0.0142290908 + - -5.42119986e-06 + - 1.04470256e-09 + - -7.71251491e-14 + - 10478.7745 + - -19.3207576 + model: NASA7 + note: 'Thermo library: CurranPentane + radical(CJCO)' + temperature-ranges: + - 100.0 + - 993.67 + - 5000.0 + transport: + diameter: 5.437 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=482.01 K, Pc=43.57 bar (from Joback method) + well-depth: 371.145 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(1963) + note: C[CH]CCCC(C)[O](1963) + thermo: + data: + - - 0.400958326 + - 0.0820577638 + - -5.4358943e-05 + - 1.96557903e-08 + - -3.12073774e-12 + - 4539.57998 + - 34.1478986 + - - 10.1823592 + - 0.0533585035 + - -2.27818887e-05 + - 4.21427175e-09 + - -2.89087123e-13 + - 1872.58989 + - -16.0730187 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1363.29 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2122) + note: CCC1CCC(C)O1(2122) + thermo: + data: + - - 0.782051411 + - 0.0495947108 + - 5.96280403e-05 + - -1.12375386e-07 + - 4.77246018e-11 + - -35367.6219 + - 24.4171608 + - - 15.6963627 + - 0.0393408467 + - -1.14367264e-05 + - 1.85393217e-09 + - -1.26958304e-13 + - -40454.2468 + - -58.9350446 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + temperature-ranges: + - 100.0 + - 926.4 + - 5000.0 + transport: + diameter: 6.808 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=591.67 K, Pc=27.24 bar (from Joback method) + well-depth: 455.583 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2126) + note: CC[CH]CCC(C)[O](2126) + thermo: + data: + - - 0.578781318 + - 0.0808087038 + - -5.32723362e-05 + - 1.96365553e-08 + - -3.28311849e-12 + - 4532.57856 + - 33.3435462 + - - 8.14776989 + - 0.0568660337 + - -2.48710124e-05 + - 4.66309881e-09 + - -3.22811047e-13 + - 2618.35303 + - -4.94882629 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 1264.52 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 4 + H: 7 + O: 2 + name: C4H7O2(2168) + note: CC=CCO[O](2168) + thermo: + data: + - - 1.82877138 + - 0.0491657201 + - -3.59568408e-05 + - 1.42855439e-08 + - -2.43968036e-12 + - 6660.69611 + - 23.2523562 + - - 8.55323713 + - 0.0286476462 + - -1.24796212e-05 + - 2.34637169e-09 + - -1.62837603e-13 + - 4897.62849 + - -11.0098903 + model: NASA7 + note: 'Thermo library: CurranPentane + radical(ROOJ)' + temperature-ranges: + - 100.0 + - 1310.92 + - 5000.0 + transport: + diameter: 6.2 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=580.50 K, Pc=35.39 bar (from Joback method) + well-depth: 446.983 +- composition: + C: 4 + H: 7 + name: '[CH2]C1CC1(2327)' + note: '[CH2]C1CC1(2327)' + thermo: + data: + - - 2.93066739 + - 0.0117179142 + - 5.17460544e-05 + - -7.36788303e-08 + - 2.89577443e-11 + - 25855.0048 + - 14.2261791 + - - 8.74008706 + - 0.0169768404 + - -4.80488283e-06 + - 8.10810294e-10 + - -5.83773674e-14 + - 23447.1069 + - -20.4633211 + model: NASA7 + note: 'Thermo library: CurranPentane + radical(Isobutyl)' + temperature-ranges: + - 100.0 + - 936.88 + - 5000.0 + transport: + diameter: 5.509 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=475.38 K, Pc=41.3 bar (from Joback method) + well-depth: 366.039 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2330) + note: C[CH]CCC([O])CC(2330) + thermo: + data: + - - 0.400958326 + - 0.0820577638 + - -5.4358943e-05 + - 1.96557903e-08 + - -3.12073774e-12 + - 4539.57998 + - 34.1478986 + - - 10.1823592 + - 0.0533585035 + - -2.27818887e-05 + - 4.21427175e-09 + - -2.89087123e-13 + - 1872.58989 + - -16.0730187 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1363.29 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 6 + H: 12 + O: 1 + name: C6H12O(2476) + note: CC1CCC(C)O1(2476) + thermo: + data: + - - 1.50492648 + - 0.0338791918 + - 7.69145597e-05 + - -1.25225175e-07 + - 5.2077986e-11 + - -32533.5688 + - 18.8858405 + - - 14.4893887 + - 0.0314220729 + - -7.91014387e-06 + - 1.19011503e-09 + - -8.10381455e-14 + - -37187.4413 + - -55.0377182 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + ring(Tetrahydrofuran) + temperature-ranges: + - 100.0 + - 915.89 + - 5000.0 + transport: + diameter: 6.498 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=570.13 K, Pc=30.19 bar (from Joback method) + well-depth: 439.001 +- composition: + C: 6 + H: 12 + O: 1 + name: C6H12O(2550) + note: C[CH]CCC(C)[O](2550) + thermo: + data: + - - 0.994913036 + - 0.0679008408 + - -4.26836109e-05 + - 1.43149226e-08 + - -2.08732518e-12 + - 7379.10026 + - 29.7691908 + - - 9.62402367 + - 0.0443984775 + - -1.8679352e-05 + - 3.41853476e-09 + - -2.32478282e-13 + - 4844.49388 + - -15.1777476 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 1468.64 + - 5000.0 + transport: + diameter: 6.8 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=593.22 K, Pc=27.41 bar (from Joback method) + well-depth: 456.78 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2559) + note: CC[CH]CC([O])CC(2559) + thermo: + data: + - - 0.578781318 + - 0.0808087038 + - -5.32723362e-05 + - 1.96365553e-08 + - -3.28311849e-12 + - 4532.57856 + - 33.3435462 + - - 8.14776989 + - 0.0568660337 + - -2.48710124e-05 + - 4.66309881e-09 + - -3.22811047e-13 + - 2618.35303 + - -4.94882629 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 1264.52 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2586) + note: CCC[CH]CC(C)[O](2586) + thermo: + data: + - - 0.578781318 + - 0.0808087038 + - -5.32723362e-05 + - 1.96365553e-08 + - -3.28311849e-12 + - 4532.57856 + - 33.3435462 + - - 8.14776989 + - 0.0568660337 + - -2.48710124e-05 + - 4.66309881e-09 + - -3.22811047e-13 + - 2618.35303 + - -4.94882629 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 1264.52 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 5 + H: 10 + O: 3 + name: C5H10O3(2603) + note: CC(C[CH]C[O])OO(2603) + thermo: + data: + - - 0.440362396 + - 0.0850927615 + - -9.18183095e-05 + - 6.32853188e-08 + - -1.92703433e-11 + - -271.227234 + - 33.8277562 + - - 7.25759311 + - 0.0498845007 + - -2.3629608e-05 + - 4.59077252e-09 + - -3.2448222e-13 + - -1327.22111 + - 2.68058643 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCJCO) + temperature-ranges: + - 100.0 + - 774.52 + - 5000.0 + transport: + diameter: 7.384 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=681.25 K, Pc=24.58 bar (from Joback method) + well-depth: 524.565 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2673) + note: CCC[CH]CCC[O](2673) + thermo: + data: + - - 2.45166508 + - 0.0670011477 + - -3.07792809e-05 + - 5.79621415e-09 + - -3.93691717e-13 + - 5395.23541 + - 27.8120618 + - - 59.0531307 + - -0.000323378601 + - -1.24677867e-06 + - 1.64119268e-10 + - -2.99854863e-15 + - -32179.0798 + - -313.50544 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 2979.54 + - 5000.0 + transport: + diameter: 7.082 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=612.44 K, Pc=25.05 bar (from Joback method) + well-depth: 471.578 +- composition: + C: 7 + H: 14 + O: 1 + name: CCCC1CCCO1(2683) + note: CCCC1CCCO1(2683) + thermo: + data: + - - 0.786224209 + - 0.0517578029 + - 4.8716217e-05 + - -9.7683448e-08 + - 4.1661568e-11 + - -33849.3122 + - 25.4401106 + - - 14.29047 + - 0.0417792323 + - -1.28230413e-05 + - 2.11533532e-09 + - -1.4397503e-13 + - -38440.1276 + - -49.9109487 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + temperature-ranges: + - 100.0 + - 929.72 + - 5000.0 + transport: + diameter: 6.906 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=596.87 K, Pc=26.33 bar (from Joback method) + well-depth: 459.586 +- composition: + C: 1 + H: 2 + O: 2 + name: C1OO1(2702) + note: C1OO1(2702) + thermo: + data: + - - 3.54049532 + - -0.0177444569 + - 0.000131419446 + - -1.83785275e-07 + - 7.77296386e-11 + - -1973.82868 + - 7.10159602 + - - 21.1787988 + - -0.0237532562 + - 1.67396498e-05 + - -3.3920162e-09 + - 2.31178036e-13 + - -7984.13979 + - -92.1517483 + model: NASA7 + note: 'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + + group(Cs-OsOsHH) + ring(dioxirane)' + temperature-ranges: + - 100.0 + - 885.26 + - 5000.0 + transport: + diameter: 5.143 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=470.45 K, Pc=50.23 bar (from Joback method) + well-depth: 362.248 +- composition: + C: 7 + H: 13 + O: 1 + name: C7H13O(2881) + note: CC=CC([O])CCC(2881) + thermo: + data: + - - -0.164968384 + - 0.0798058163 + - -4.66125937e-05 + - 9.76718336e-09 + - 3.63484103e-13 + - -4958.38649 + - 34.4131132 + - - 16.3552686 + - 0.0405994059 + - -1.64825428e-05 + - 3.00862367e-09 + - -2.0593557e-13 + - -10121.9498 + - -53.1744645 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-(Cds- + Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(CC(C)OJ) + temperature-ranges: + - 100.0 + - 1230.77 + - 5000.0 + transport: + diameter: 6.975 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=627.01 K, Pc=26.85 bar (from Joback method) + well-depth: 482.798 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(2885) + note: '[CH2]CCC([O])CCC(2885)' + thermo: + data: + - - -0.159068271 + - 0.0871361227 + - -6.05737672e-05 + - 2.20348831e-08 + - -3.3410448e-12 + - 5864.74414 + - 35.2178234 + - - 15.5065101 + - 0.0453043814 + - -1.86850829e-05 + - 3.3923476e-09 + - -2.29726056e-13 + - 1171.45932 + - -46.690072 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(RCCJ) + temperature-ranges: + - 100.0 + - 1497.96 + - 5000.0 + transport: + diameter: 7.112 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=615.31 K, Pc=24.85 bar (from Joback method) + well-depth: 473.787 +- composition: + C: 7 + H: 15 + O: 1 + name: C7H15O(3066) + note: CCC[CH]CCCO(3066) + thermo: + data: + - - 0.271260709 + - 0.0883225545 + - -7.32230748e-05 + - 4.16746759e-08 + - -1.13937544e-11 + - -21642.2258 + - 35.013001 + - - 5.33326623 + - 0.0637294142 + - -2.8417028e-05 + - 5.3938847e-09 + - -3.77140202e-13 + - -22475.7558 + - 11.5758573 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJCC) + temperature-ranges: + - 100.0 + - 823.34 + - 5000.0 + transport: + diameter: 7.082 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=612.44 K, Pc=25.05 bar (from Joback method) + well-depth: 471.578 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(5124) + note: CCC1CC(CC)O1(5124) + thermo: + data: + - - 0.434646692 + - 0.0613706301 + - 2.45189764e-05 + - -7.55958403e-08 + - 3.4646783e-11 + - -25922.0846 + - 27.1711695 + - - 15.3788977 + - 0.0403931855 + - -1.22814175e-05 + - 1.99572702e-09 + - -1.3408013e-13 + - -30552.9609 + - -53.8514907 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + temperature-ranges: + - 100.0 + - 924.74 + - 5000.0 + transport: + diameter: 6.702 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=579.52 K, Pc=27.97 bar (from Joback method) + well-depth: 446.231 +- composition: + C: 7 + H: 15 + O: 3 + name: C7H15O3(5307) + note: CCCC(CCCO)O[O](5307) + thermo: + data: + - - -1.07607481 + - 0.118239225 + - -0.000117965175 + - 7.00308551e-08 + - -1.78207543e-11 + - -38843.0946 + - 41.1625685 + - - 11.8331801 + - 0.0625605249 + - -2.7910085e-05 + - 5.2949945e-09 + - -3.70054244e-13 + - -41237.5307 + - -20.1442979 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(ROOJ) + temperature-ranges: + - 100.0 + - 927.43 + - 5000.0 + transport: + diameter: 8.014 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=725.98 K, Pc=20.49 bar (from Joback method) + well-depth: 559.002 +- composition: + C: 7 + H: 15 + O: 3 + name: C7H15O3(5516) + note: C[CH]CC(CCCO)OO(5516) + thermo: + data: + - - -1.20249047 + - 0.122735868 + - -0.000135082663 + - 9.24572176e-08 + - -2.72926677e-11 + - -33735.854 + - 43.5944733 + - - 10.139466 + - 0.0664410518 + - -3.0302249e-05 + - 5.779136e-09 + - -4.03971662e-13 + - -35563.9439 + - -8.67632403 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(RCCJC) + temperature-ranges: + - 100.0 + - 805.89 + - 5000.0 + transport: + diameter: 8.014 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=725.98 K, Pc=20.49 bar (from Joback method) + well-depth: 559.002 +- composition: + C: 7 + H: 15 + O: 3 + name: C7H15O3(5519) + note: CCCC(CC[CH]O)OO(5519) + thermo: + data: + - - -1.57631646 + - 0.130134078 + - -0.000142715296 + - 9.04369767e-08 + - -2.40257535e-11 + - -35423.0228 + - 41.7512609 + - - 13.9166263 + - 0.0612481856 + - -2.78581745e-05 + - 5.3225757e-09 + - -3.7312371e-13 + - -38210.604 + - -31.3545058 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + temperature-ranges: + - 100.0 + - 899.6 + - 5000.0 + transport: + diameter: 8.014 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=725.98 K, Pc=20.49 bar (from Joback method) + well-depth: 559.002 +- composition: + C: 7 + H: 14 + O: 3 + name: C7H14O3(6606) + note: CCCC(CCC=O)OO(6606) + thermo: + data: + - - -0.712324456 + - 0.111707857 + - -0.000104518724 + - 5.79237037e-08 + - -1.40611668e-11 + - -47874.9599 + - 38.4313129 + - - 10.6431356 + - 0.0641445774 + - -2.98102059e-05 + - 5.76990717e-09 + - -4.08012299e-13 + - -50043.8006 + - -15.8290947 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + temperature-ranges: + - 100.0 + - 954.97 + - 5000.0 + transport: + diameter: 7.534 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=691.67 K, Pc=23.5 bar (from Joback method) + well-depth: 532.589 +- composition: + C: 7 + H: 13 + O: 2 + name: C7H13O2(6671) + note: CCCC([O])CCC=O(6671) + thermo: + data: + - - 0.0622311591 + - 0.091831367 + - -7.23613315e-05 + - 3.23825453e-08 + - -6.37686416e-12 + - -28794.6361 + - 34.6766821 + - - 10.3483028 + - 0.0558108472 + - -2.50590952e-05 + - 4.77480566e-09 + - -3.34438756e-13 + - -31144.4805 + - -16.3156774 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + temperature-ranges: + - 100.0 + - 1142.22 + - 5000.0 + transport: + diameter: 7.339 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=669.62 K, Pc=24.6 bar (from Joback method) + well-depth: 515.609 +- composition: + C: 7 + H: 14 + O: 1 + name: C7H14O(8516) + note: CC1CCCC(C)O1(8516) + thermo: + data: + - - 0.83244787 + - 0.0472972782 + - 6.9045568e-05 + - -1.22262606e-07 + - 5.11104466e-11 + - -37992.7335 + - 22.5951155 + - - 15.6940735 + - 0.0403162752 + - -1.18108396e-05 + - 1.93134284e-09 + - -1.33126733e-13 + - -43211.943 + - -61.2436953 + model: NASA7 + note: |- + Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxane) + temperature-ranges: + - 100.0 + - 928.6 + - 5000.0 + transport: + diameter: 6.915 + geometry: nonlinear + model: gas + note: Epsilon & sigma estimated with Tc=604.20 K, Pc=26.54 bar (from Joback method) + well-depth: 465.236 +units: + activation-energy: kcal/mol + length: cm + quantity: mol + time: s diff --git a/tests/test_simulate_adapters/data/cantera_idt_test/iteration_4/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_4/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..6b9830ac --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_idt_test/iteration_4/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,3033 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Fri, 19 Jan 2024 09:45:38 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, O, N, Ne, Ar, He] + species: [N2, Ar, Ne, methane(1), O2(2), H(3), H2(4), He(5), OH(6), O(7), + H2O(8), HO2(9), H2O2(10), CO(12), CO2(13), HOCO(14), CH2O(15), + HCO(16), CH3(17), CH2(18), CH3O(24), CH3OO(26), CH2CO(27), + CH3OOH(33), CH2OOH(34), CH3CH2OO(40), + CH2CHO(43), CH3CO(45), CH2CH2OH(47), HCCO(51), OCHO(65)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1817.03, 5000.0] + data: + - [3.61262629, -1.00893424e-03, 2.49899472e-06, -1.43376433e-09, 2.58637851e-13, + -1051.10291, 2.652702] + - [2.97587028, 1.64145253e-03, -7.19742165e-07, 1.25381825e-10, -7.91557246e-15, + -1025.82571, 5.53775358] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: N2 +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + -745.0, 4.36630363] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + -745.017884, 4.36618143] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 136.5 + diameter: 3.33 + note: NOx2018 + note: Ar +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: methane(1) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.00702, -0.0126484, 4.66821e-05, -4.59211e-08, 1.57634e-11, -1.02224e+04, + -4.04227] + - [1.68377, 0.010013, -3.31268e-06, 5.30234e-10, -3.13372e-14, -1.00188e+04, + 9.71477] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: NOx2018 + note: methane(1) +- name: O2(2) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1087.7, 5000.0] + data: + - [3.53763749, -1.22828246e-03, 5.36761099e-06, -4.93131154e-09, 1.45956333e-12, + -1037.99028, 4.67179579] + - [3.16426903, 1.69454249e-03, -8.00338671e-07, 1.59030744e-10, -1.14891586e-14, + -1048.44399, 6.08304848] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 106.7 + diameter: 3.467 + note: PrimaryTransportLibrary + note: O2(2) +- name: H(3) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + 2.54727081e+04, -0.459566246] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + 2.54726902e+04, -0.459688451] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: NOx2018 + note: H(3) +- name: H2(4) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1962.85, 5000.0] + data: + - [3.42253738, 2.86649626e-04, -4.14670485e-07, 4.2754782e-10, -9.3811846e-14, + -1029.7849, -3.86364743] + - [2.74218682, 5.79540481e-04, 1.97202296e-07, -6.41093617e-11, 4.96002473e-15, + -552.037337, 0.414101989] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 59.7 + diameter: 2.833 + note: PrimaryTransportLibrary + note: H2(4) +- name: He(5) + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + -745.0, 0.91422153] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + -745.017884, 0.914099325] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 + note: NOx2018 + note: He(5) +- name: OH(6) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1005.25, 5000.0] + data: + - [3.48579607, 1.33396436e-03, -4.70041977e-06, 5.64377518e-09, -2.06316948e-12, + 3411.95701, 1.99787591] + - [2.88225147, 1.0386897e-03, -2.3565295e-07, 1.40232012e-11, 6.3455977e-16, + 3669.56053, 5.59053857] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: OH(6) +- name: O(7) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4561.14, 5000.0] + data: + - [2.5, -2.06855e-14, 2.6626637e-17, -1.11497399e-20, 1.4354179e-24, + 2.92267216e+04, 5.1110677] + - [2.50001921, -1.64942466e-08, 5.30954718e-12, -7.59275309e-16, 4.06972192e-20, + 2.92267037e+04, 5.1109455] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: NOx2018 + note: O(7) +- name: H2O(8) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1281.46, 5000.0] + data: + - [3.99881937, -5.54825228e-04, 2.76772794e-06, -1.55663707e-09, 3.02326762e-13, + -3.02745568e+04, -0.0308918216] + - [3.19559845, 1.95240918e-03, -1.67123565e-07, -2.97925717e-11, 4.45128502e-15, + -3.00687001e+04, 4.04337444] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 809.102 + diameter: 2.641 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: H2O(8) +- name: HO2(9) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.91, 5000.0] + data: + - [4.02956384, -2.63989949e-03, 1.52232067e-05, -1.71673865e-08, 6.26749649e-12, + 322.677112, 4.84426598] + - [4.15132099, 1.91148029e-03, -4.11285975e-07, 6.34985188e-11, -4.86408462e-15, + 83.4254414, 3.09347188] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: NOx2018 + note: HO2(9) +- name: H2O2(10) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 923.27, 5000.0] + data: + - [3.72866849, 4.1337948e-03, 5.67489695e-06, -1.01864592e-08, 4.28607184e-12, + -1.76963958e+04, 5.35912146] + - [4.95152324, 3.54228867e-03, -1.01040158e-06, 1.61940601e-10, -1.102084e-14, + -1.81227962e+04, -1.5291488] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: nonlinear + well-depth: 289.3 + diameter: 4.196 + note: PrimaryTransportLibrary + note: H2O2(10) +- name: CO(12) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1669.92, 5000.0] + data: + - [3.59709742, -1.02424497e-03, 2.83338156e-06, -1.7582679e-09, 3.42591465e-13, + -1.43431899e+04, 3.45821886] + - [2.92792349, 1.81935187e-03, -8.35330948e-07, 1.5127389e-10, -9.88907904e-15, + -1.42926906e+04, 6.51176138] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 91.7 + diameter: 3.69 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: PrimaryTransportLibrary + note: CO(12) +- name: CO2(13) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.2, 5000.0] + data: + - [3.27789269, 2.7579426e-03, 7.12745101e-06, -1.07849027e-08, 4.14203736e-12, + -4.84756027e+04, 5.97859327] + - [4.55075075, 2.90721765e-03, -1.14639335e-06, 2.25788819e-10, -1.69518858e-14, + -4.89860252e+04, -1.45683479] + note: 'Thermo library: BurkeH2O2' + transport: + model: gas + geometry: linear + well-depth: 195.201 + diameter: 3.941 + note: PrimaryTransportLibrary + note: CO2(13) +- name: HOCO(14) + composition: {C: 1, H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 998.4, 3000.0] + data: + - [2.82191, 9.66218e-03, -2.7856e-06, -4.12692e-09, 2.61472e-12, -2.35465e+04, + 11.4285] + - [4.63989, 5.66363e-03, -2.67855e-06, 6.17049e-10, -5.60954e-14, -2.40527e+04, + 1.90175] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: HOCO(14) +- name: CH2O(15) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.77187, -9.76266e-03, 3.70122e-05, -3.76922e-08, 1.31327e-11, -1.43798e+04, + 0.696586] + - [2.91333, 6.7004e-03, -2.55521e-06, 4.27795e-10, -2.44073e-14, -1.44622e+04, + 7.43823] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2O(15) +- name: HCO(16) + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.97075, -1.49122e-03, 9.54042e-06, -8.8272e-09, 2.67645e-12, 3842.03, + 4.4466] + - [3.85781, 2.64114e-03, -7.44177e-07, 1.23313e-10, -8.88959e-15, 3616.43, + 3.92451] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + note: NOx2018 + note: HCO(16) +- name: CH3(17) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.61264, 3.09209e-03, 9.25475e-07, -1.65777e-09, 6.07244e-13, 1.6385e+04, + 1.79995] + - [2.92198, 5.37479e-03, -1.99748e-06, 2.97585e-10, -1.7186e-14, 1.65447e+04, + 5.25397] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: CH3(17) +- name: CH2(18) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.74843, 1.07656e-03, 3.62462e-06, -4.46166e-09, 1.95225e-12, 4.5899e+04, + 1.63509] + - [2.81413, 3.79513e-03, -7.38425e-07, 7.19949e-11, -2.63189e-15, 4.6186e+04, + 6.52946] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 144.0 + diameter: 3.8 + note: NOx2018 + note: CH2(18) +- name: CH3O(24) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.71623, -2.83501e-03, 3.77227e-05, -4.73648e-08, 1.86739e-11, 1358.74, + 6.55373] + - [4.75205, 7.44944e-03, -2.70076e-06, 4.38793e-10, -2.64006e-14, 444.371, + -1.93362] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3O(24) +- name: CH3OO(26) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [2.93065, 8.68504e-03, 8.80315e-06, -1.39561e-08, 5.0294e-12, 227.483, + 12.8755] + - [2.88425, 0.0140068, -6.88364e-06, 1.6379e-09, -1.53129e-13, -20.0433, + 11.8153] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3OO(26) +- name: CH2CO(27) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.13241, 0.0181319, -1.74093e-05, 9.35336e-09, -2.01725e-12, -7148.09, + 13.3808] + - [5.75871, 6.35124e-03, -2.25955e-06, 3.62322e-10, -2.15856e-14, -8085.33, + -4.9649] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CO(27) +- name: CH3OOH(33) + composition: {C: 1, H: 4, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [2.85837, 0.0159701, -2.52104e-06, -5.736e-09, 2.80535e-12, -1.6883e+04, + 12.897] + - [4.45931, 0.0141051, -6.53177e-06, 1.47663e-09, -1.32512e-13, -1.74301e+04, + 4.03867] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 481.8 + diameter: 3.626 + rotational-relaxation: 1.0 + note: NOx2018 + note: CH3OOH(33) +- name: CH2OOH(34) + composition: {C: 1, H: 3, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 2500.0] + data: + - [5.83127, -3.51771e-03, 4.54551e-05, -5.66903e-08, 2.21633e-11, 6061.87, + -0.579143] + - [6.98746, 9.00484e-03, -3.24367e-06, 5.24325e-10, -3.13587e-14, 5012.58, + -10.2619] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 417.0 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2OOH(34) +- name: CH3CH2OO(40) + composition: {C: 2, H: 5, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.50099, 6.87965e-03, 4.74144e-05, -6.92287e-08, 2.87395e-11, -5395.48, + 7.9149] + - [8.88872, 0.0135833, -4.91117e-06, 7.92343e-10, -4.73526e-14, -7441.07, + -19.079] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 395.0 + diameter: 4.037 + dipole: 1.3 + rotational-relaxation: 1.0 + note: NOx2018 + note: CH3CH2OO(40) +- name: CH2CHO(43) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.66874, 9.6233e-03, 1.60617e-05, -2.87682e-08, 1.2503e-11, 219.438, + 12.5694] + - [5.91637, 8.8465e-03, -3.14955e-06, 5.05413e-10, -3.01305e-14, -1047.8, + -6.1065] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH2CHO(43) +- name: CH3CO(45) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.03587, 8.77295e-04, 3.071e-05, -3.92476e-08, 1.52969e-11, -2682.07, + 7.86177] + - [5.31372, 9.17378e-03, -3.32204e-06, 5.39475e-10, -3.24524e-14, -3645.04, + -1.67576] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 436.0 + diameter: 3.97 + rotational-relaxation: 2.0 + note: NOx2018 + note: CH3CO(45) +- name: CH2CH2OH(47) + composition: {C: 2, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.20954, 9.12965e-03, 2.47462e-05, -3.92946e-08, 1.66541e-11, -4915.11, + 8.30445] + - [7.01349, 0.0120204, -4.21992e-06, 6.70676e-10, -3.97135e-14, -6161.62, + -8.62052] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 362.6 + diameter: 4.53 + rotational-relaxation: 1.5 + note: NOx2018 + note: CH2CH2OH(47) +- name: HCCO(51) + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.87608, 0.0221205, -3.58869e-05, 3.05403e-08, -1.01281e-11, 2.01634e+04, + 13.6968] + - [5.91479, 3.71409e-03, -1.30137e-06, 2.06473e-10, -1.21477e-14, 1.93596e+04, + -5.50567] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 150.0 + diameter: 2.5 + rotational-relaxation: 1.0 + note: NOx2018 + note: HCCO(51) +- name: OCHO(65) + composition: {C: 1, H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 3000.0] + data: + - [3.6286, 8.12496e-03, -1.41561e-06, -3.27952e-09, 1.61554e-12, -1.67478e+04, + 7.8317] + - [4.41052, 7.50888e-03, -4.2589e-06, 1.12761e-09, -1.14144e-13, -1.70298e+04, + 3.43148] + note: 'Thermo library: NOx2018' + transport: + model: gas + geometry: nonlinear + well-depth: 498.0 + diameter: 3.59 + rotational-relaxation: 2.0 + note: NOx2018 + note: OCHO(65) + +reactions: +- equation: H(3) + H(3) + M <=> H2(4) + M # Reaction 1 + type: three-body + rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, He(5): 0.0, N2: 0.0, H(3): 0.0, H2(4): 0.0, O2(2): 0.0, + H2O(8): 14.3} + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H2(4); +- equation: O2(2) + H(3) + H(3) <=> O2(2) + H2(4) # Reaction 2 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2(4); H(3), H2(4); +- equation: Ar + H2(4) <=> Ar + H(3) + H(3) # Reaction 3 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 104.38} + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); Ar, Ar; Ar, H(3); +- equation: He(5) + H2(4) <=> He(5) + H(3) + H(3) # Reaction 4 + rate-constant: {A: 5.84e+18, b: -1.1, Ea: 104.38} + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H(3); He(5), He(5); He(5), H(3); +- equation: H(3) + H(3) + H2(4) <=> H2(4) + H2(4) # Reaction 5 + rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: H2(4), H2(4); H(3), H2(4); H(3), H2(4); +- equation: N2 + H(3) + H(3) <=> N2 + H2(4) # Reaction 6 + rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: primaryH2O2 + Flux pairs: N2, N2; H(3), H2(4); H(3), H2(4); +- equation: H(3) + H(3) + H(3) <=> H(3) + H2(4) # Reaction 7 + rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2(4); H(3), H(3); H(3), H(3); +- equation: O2(2) + H(3) + H(3) <=> OH(6) + OH(6) # Reaction 8 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), OH(6); H(3), OH(6); +- equation: O(7) + H(3) + M <=> OH(6) + M # Reaction 9 + type: three-body + rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2O(8): 5.0, H2(4): 2.5, CO(12): 1.9, CO2(13): 3.8, Ar: 0.75, + He(5): 0.75, O2(2): 0.0} + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H(3), OH(6); +- equation: O(7) + O2(2) + H(3) <=> O2(2) + OH(6) # Reaction 10 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), OH(6); O(7), OH(6); +- equation: H2O(8) + M <=> H(3) + OH(6) + M # Reaction 11 + type: three-body + rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} + efficiencies: {N2: 2.0, H2O(8): 0.0, H2(4): 3.0, He(5): 1.1, O2(2): 0.0, + CO(12): 1.9, CO2(13): 3.8} + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H(3); H2O(8), OH(6); +- equation: H2O(8) + H2O(8) <=> H(3) + OH(6) + H2O(8) # Reaction 12 + rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), H2O(8); H2O(8), H(3); H2O(8), OH(6); +- equation: O2(2) + H(3) + OH(6) <=> O2(2) + H2O(8) # Reaction 13 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: primaryH2O2 + Flux pairs: O2(2), O2(2); H(3), H2O(8); OH(6), H2O(8); +- equation: O2(2) + H(3) (+M) <=> HO2(9) (+M) # Reaction 14 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2(4): 1.5, CO2(13): 3.61, He(5): 0.57, Ar: 0.72, H2O(8): 16.6} + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H(3), HO2(9); +- equation: O2(2) + H(3) <=> O(7) + OH(6) # Reaction 15 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H(3), O(7); +- equation: OH(6) + OH(6) <=> O(7) + H2O(8) # Reaction 16 + rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); OH(6), O(7); +- equation: OH(6) + HO2(9) <=> O2(2) + H2O(8) # Reaction 17 + rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); OH(6), H2O(8); +- equation: O(7) + O(7) + M <=> O2(2) + M # Reaction 18 + type: three-body + rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {Ar: 0.0, He(5): 0.0, N2: 2.0, H2O(8): 5.0, O(7): 28.8, O2(2): 8.0} + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); O(7), O2(2); +- equation: Ar + O(7) + O(7) <=> Ar + O2(2) # Reaction 19 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1.788} + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); Ar, Ar; O(7), Ar; +- equation: He(5) + O(7) + O(7) <=> He(5) + O2(2) # Reaction 20 + rate-constant: {A: 1.886e+13, b: 0.0, Ea: -1.788} + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: primaryH2O2 + Flux pairs: O(7), O2(2); He(5), He(5); O(7), He(5); +- equation: O(7) + H2O(8) <=> H(3) + HO2(9) # Reaction 21 + rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); O(7), H(3); +- equation: OH(6) + H2O(8) <=> HO2(9) + H2(4) # Reaction 22 + rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: primaryH2O2 + Flux pairs: H2O(8), HO2(9); OH(6), H2(4); +- equation: H2O2(10) (+M) <=> OH(6) + OH(6) (+M) # Reaction 23 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} + Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} + efficiencies: {N2: 1.5, H2O(8): 7.5, H2O2(10): 7.7, H2(4): 3.7, He(5): 0.65, + O2(2): 1.2, CO(12): 2.8, CO2(13): 1.6} + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), OH(6); H2O2(10), OH(6); +- equation: H(3) + H2O2(10) <=> HO2(9) + H2(4) # Reaction 24 + rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); H(3), H2(4); +- equation: H(3) + H2O2(10) <=> OH(6) + H2O(8) # Reaction 25 + rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), H2O(8); H(3), OH(6); +- equation: O(7) + H2O2(10) <=> OH(6) + HO2(9) # Reaction 26 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), HO2(9); O(7), OH(6); +- equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) # Reaction 27 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: primaryH2O2 +- equation: OH(6) + H2O2(10) <=> HO2(9) + H2O(8) # Reaction 28 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} + note: |- + Reaction index: Chemkin #28; RMG #27 + Library reaction: primaryH2O2 +- equation: O(7) + H2(4) <=> H(3) + OH(6) # Reaction 29 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} + note: |- + Reaction index: Chemkin #29; RMG #28 + Library reaction: primaryH2O2 + Flux pairs: O(7), OH(6); H2(4), H(3); +- equation: OH(6) + H2(4) <=> H(3) + H2O(8) # Reaction 30 + rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} + note: |- + Reaction index: Chemkin #30; RMG #29 + Library reaction: primaryH2O2 + Flux pairs: OH(6), H2O(8); H2(4), H(3); +- equation: O(7) + HO2(9) <=> O2(2) + OH(6) # Reaction 31 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #31; RMG #30 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), O2(2); O(7), OH(6); +- equation: H(3) + HO2(9) <=> OH(6) + OH(6) # Reaction 32 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #32; RMG #31 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), OH(6); H(3), OH(6); +- equation: O2(2) + H2(4) <=> H(3) + HO2(9) # Reaction 33 + rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} + note: |- + Reaction index: Chemkin #33; RMG #32 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), H(3); +- equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) # Reaction 34 + duplicate: true + rate-constant: {A: 1.03e+14, b: 0.0, Ea: 11.04} + note: |- + Reaction index: Chemkin #34; RMG #33 + Library reaction: primaryH2O2 +- equation: HO2(9) + HO2(9) <=> O2(2) + H2O2(10) # Reaction 35 + duplicate: true + rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1.409} + note: |- + Reaction index: Chemkin #35; RMG #33 + Library reaction: primaryH2O2 +- equation: HO2(9) + HO2(9) + M <=> O2(2) + H2O2(10) + M # Reaction 36 + type: three-body + rate-constant: {A: 6.84e+14, b: 0.0, Ea: -1.95} + note: |- + Reaction index: Chemkin #36; RMG #34 + Library reaction: primaryH2O2 + Flux pairs: HO2(9), H2O2(10); HO2(9), O2(2); +- equation: O2(2) + H2(4) <=> OH(6) + OH(6) # Reaction 49 + rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} + note: |- + Reaction index: Chemkin #49; RMG #45 + Library reaction: primaryH2O2 + Flux pairs: O2(2), OH(6); H2(4), OH(6); +- equation: O2(2) + H2(4) <=> O(7) + H2O(8) # Reaction 50 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} + note: |- + Reaction index: Chemkin #50; RMG #46 + Library reaction: primaryH2O2 + Flux pairs: O2(2), H2O(8); H2(4), O(7); +- equation: O2(2) + O2(2) + H2(4) <=> HO2(9) + HO2(9) # Reaction 51 + rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} + note: |- + Reaction index: Chemkin #51; RMG #47 + Library reaction: primaryH2O2 + Flux pairs: O2(2), HO2(9); H2(4), HO2(9); O2(2), HO2(9); +- equation: O(7) + OH(6) + M <=> HO2(9) + M # Reaction 52 + type: three-body + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #52; RMG #48 + Library reaction: primaryH2O2 + Flux pairs: O(7), HO2(9); OH(6), HO2(9); +- equation: H(3) + HO2(9) + M <=> H2O2(10) + M # Reaction 53 + type: three-body + rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} + note: |- + Reaction index: Chemkin #53; RMG #49 + Library reaction: primaryH2O2 + Flux pairs: H(3), H2O2(10); HO2(9), H2O2(10); +- equation: O(7) + H2O2(10) <=> O2(2) + H2O(8) # Reaction 54 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #54; RMG #50 + Library reaction: primaryH2O2 + Flux pairs: H2O2(10), O2(2); O(7), H2O(8); +- equation: H(3) + CH3(17) (+M) <=> methane(1) (+M) # Reaction 55 + type: falloff + low-P-rate-constant: {A: 2.7e+35, b: -5.345, Ea: 3.38} + high-P-rate-constant: {A: 2.3e+14, b: 0.032, Ea: 0.144} + Troe: {A: 0.395, T3: 164.0, T1: 4250.0, T2: 1.25e+06} + efficiencies: {methane(1): 3.85, CO2(13): 4.0, H2O(8): 10.0, + H2(4): 4.0, He(5): 2.0, N2: 1.4, CO(12): 1.4, Ar: 0.61} + note: |- + Reaction index: Chemkin #55; RMG #84 + Library reaction: NOx2018 + Flux pairs: H(3), methane(1); CH3(17), methane(1); + Reaction library: 'NOx2018' +- equation: H(3) + methane(1) <=> H2(4) + CH3(17) # Reaction 56 + rate-constant: {A: 4100.0, b: 3.156, Ea: 8.755} + note: |- + Reaction index: Chemkin #56; RMG #85 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); H(3), H2(4); +- equation: O(7) + methane(1) <=> OH(6) + CH3(17) # Reaction 57 + rate-constant: {A: 4.4e+05, b: 2.5, Ea: 6.577} + note: |- + Reaction index: Chemkin #57; RMG #86 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); O(7), OH(6); +- equation: OH(6) + methane(1) <=> H2O(8) + CH3(17) # Reaction 58 + rate-constant: {A: 1.0e+06, b: 2.182, Ea: 2.506} + note: |- + Reaction index: Chemkin #58; RMG #87 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); OH(6), H2O(8); +- equation: HO2(9) + methane(1) <=> H2O2(10) + CH3(17) # Reaction 59 + rate-constant: {A: 4.7e+04, b: 2.5, Ea: 21.0} + note: |- + Reaction index: Chemkin #59; RMG #88 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); HO2(9), H2O2(10); +- equation: O2(2) + methane(1) <=> HO2(9) + CH3(17) # Reaction 60 + rate-constant: {A: 2.0e+05, b: 2.745, Ea: 51.714} + note: |- + Reaction index: Chemkin #60; RMG #89 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); O2(2), HO2(9); +- equation: O2(2) + CH3(17) <=> CH3OO(26) # Reaction 61 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 8.348e+20, b: -4.0, Ea: 0.0} + - {P: 1.0 atm, A: 5.0e+22, b: -3.85, Ea: 2.0} + - {P: 10.0 atm, A: 3.4e+21, b: -3.2, Ea: 2.3} + - {P: 20.0 atm, A: 4.1e+20, b: -2.94, Ea: 1.9} + - {P: 20.0 atm, A: 3.3e+29, b: -5.6, Ea: 6.85} + - {P: 50.0 atm, A: 2.8e+18, b: -2.2, Ea: 1.4} + - {P: 50.0 atm, A: 5.6e+28, b: -5.25, Ea: 6.85} + - {P: 100.0 atm, A: 1.1e+19, b: -2.3, Ea: 1.8} + - {P: 100.0 atm, A: 4.1e+30, b: -5.7, Ea: 8.75} + note: |- + Reaction index: Chemkin #61; RMG #109 + Library reaction: NOx2018 + Flux pairs: O2(2), CH3OO(26); CH3(17), CH3OO(26); +- equation: O(7) + CH3(17) <=> H(3) + CH2O(15) # Reaction 62 + rate-constant: {A: 6.9e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #62; RMG #97 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O(7), H(3); +- equation: OH(6) + CH3(17) <=> H2(4) + CH2O(15) # Reaction 63 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 3.9e+09, b: 0.254, Ea: -1.221} + - {P: 0.013158 atm, A: 2.0e+10, b: 0.06, Ea: -0.624} + - {P: 0.131579 atm, A: 2.8e+11, b: -0.25, Ea: 0.498} + - {P: 1.31579 atm, A: 3.6e+12, b: -0.532, Ea: 2.042} + - {P: 13.1579 atm, A: 2.2e+12, b: -0.432, Ea: 3.415} + - {P: 131.579 atm, A: 2.4e+09, b: 0.453, Ea: 3.791} + note: |- + Reaction index: Chemkin #63; RMG #102 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); OH(6), H2(4); +- equation: O2(2) + CH3(17) <=> OH(6) + CH2O(15) # Reaction 64 + rate-constant: {A: 1.9e+11, b: 0.0, Ea: 9.842} + note: |- + Reaction index: Chemkin #64; RMG #108 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2O(15); O2(2), OH(6); +- equation: CH2OOH(34) <=> OH(6) + CH2O(15) # Reaction 65 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 9.6e+10, b: -0.925, Ea: 1.567} + - {P: 1.0 atm, A: 2.4e+12, b: -0.925, Ea: 1.567} + - {P: 10.0 atm, A: 2.5e+13, b: -0.927, Ea: 1.579} + - {P: 100.0 atm, A: 7.0e+14, b: -1.064, Ea: 1.744} + note: |- + Reaction index: Chemkin #65; RMG #214 + Library reaction: NOx2018 + Flux pairs: CH2OOH(34), OH(6); CH2OOH(34), CH2O(15); + Reaction library: 'NOx2018' +- equation: CH3OO(26) <=> CH2OOH(34) # Reaction 66 + rate-constant: {A: 4.71e+08, b: 1.45, Ea: 42.27} + note: |- + Reaction index: Chemkin #66; RMG #4478 + Template reaction: intra_H_migration + Flux pairs: CH3OO(26), CH2OOH(34); + Matched reaction 240 CH3O2 <=> CH3O2-2 in intra_H_migration/training + This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_2H] + family: intra_H_migration +- equation: CH2O(15) (+M) <=> H2(4) + CO(12) (+M) # Reaction 70 + type: falloff + low-P-rate-constant: {A: 4.4e+38, b: -6.1, Ea: 93.932} + high-P-rate-constant: {A: 3.7e+13, b: 0.0, Ea: 71.969} + note: |- + Reaction index: Chemkin #70; RMG #65 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H2(4); CH2O(15), CO(12); + Reaction library: 'NOx2018' +- equation: H(3) + CH2O(15) <=> H(3) + H2(4) + CO(12) # Reaction 71 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 11.733} + - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 11.524} + - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 13.163} + note: |- + Reaction index: Chemkin #71; RMG #67 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); H(3), H(3); H(3), H2(4); +- equation: O(7) + CH2O(15) <=> H(3) + OH(6) + CO(12) # Reaction 72 + rate-constant: {A: 2.5e+21, b: -1.903, Ea: 22.674} + note: |- + Reaction index: Chemkin #72; RMG #69 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O(7), H(3); O(7), OH(6); +- equation: OH(6) + CH2O(15) <=> H(3) + H2O(8) + CO(12) # Reaction 73 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.0e+10, b: 0.911, Ea: 8.646} + - {P: 1.0 atm, A: 7.2e+10, b: 0.892, Ea: 9.31} + - {P: 10.0 atm, A: 8.4e+10, b: 0.879, Ea: 9.843} + note: |- + Reaction index: Chemkin #73; RMG #71 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); OH(6), H(3); OH(6), H2O(8); +- equation: HO2(9) + CH2O(15) <=> H(3) + H2O2(10) + CO(12) # Reaction 74 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.12} + note: |- + Reaction index: Chemkin #74; RMG #73 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); HO2(9), H(3); HO2(9), H2O2(10); +- equation: O2(2) + CH2O(15) <=> H(3) + HO2(9) + CO(12) # Reaction 75 + rate-constant: {A: 1.4e+15, b: 0.027, Ea: 56.388} + note: |- + Reaction index: Chemkin #75; RMG #75 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); O2(2), H(3); O2(2), HO2(9); +- equation: O(7) + CH3(17) <=> H(3) + H2(4) + CO(12) # Reaction 76 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #76; RMG #98 + Library reaction: NOx2018 + Flux pairs: CH3(17), CO(12); O(7), H(3); O(7), H2(4); +- equation: CH2O(15) + CH3(17) <=> H(3) + CO(12) + methane(1) # Reaction 77 + rate-constant: {A: 1.9e+11, b: 0.887, Ea: 24.224} + note: |- + Reaction index: Chemkin #77; RMG #111 + Library reaction: NOx2018 + Flux pairs: CH2O(15), CO(12); CH3(17), H(3); CH3(17), methane(1); +- equation: CH2O(15) (+M) <=> H(3) + HCO(16) (+M) # Reaction 79 + type: falloff + low-P-rate-constant: {A: 1.3e+36, b: -5.5, Ea: 93.932} + high-P-rate-constant: {A: 8.0e+15, b: 0.0, Ea: 87.726} + note: |- + Reaction index: Chemkin #79; RMG #64 + Library reaction: NOx2018 + Flux pairs: CH2O(15), H(3); CH2O(15), HCO(16); + Reaction library: 'NOx2018' +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 80 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.4e+23, b: -2.732, Ea: 16.379} + - {P: 1.0 atm, A: 1.4e+23, b: -2.355, Ea: 17.519} + - {P: 10.0 atm, A: 7.3e+23, b: -2.665, Ea: 17.634} + note: |- + Reaction index: Chemkin #80; RMG #66 + Library reaction: NOx2018 +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 81 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.1e+10, b: 1.057, Ea: 3.72} + - {P: 1.0 atm, A: 1.6e+15, b: -0.444, Ea: 5.682} + - {P: 10.0 atm, A: 4.2e+09, b: 1.294, Ea: 3.591} + note: |- + Reaction index: Chemkin #81; RMG #66 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 82 + duplicate: true + rate-constant: {A: 5.6e+31, b: -5.189, Ea: 19.968} + note: |- + Reaction index: Chemkin #82; RMG #68 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 83 + duplicate: true + rate-constant: {A: 1.4e+15, b: -0.53, Ea: 4.011} + note: |- + Reaction index: Chemkin #83; RMG #68 + Library reaction: NOx2018 +- equation: OH(6) + CH2O(15) <=> H2O(8) + HCO(16) # Reaction 84 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 3.6e+09, b: 1.167, Ea: -0.206} + - {P: 1.0 atm, A: 1.9e+09, b: 1.256, Ea: -0.302} + - {P: 10.0 atm, A: 1.1e+09, b: 1.33, Ea: -0.392} + note: |- + Reaction index: Chemkin #84; RMG #70 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); OH(6), H2O(8); +- equation: HO2(9) + CH2O(15) <=> H2O2(10) + HCO(16) # Reaction 85 + rate-constant: {A: 4.4e+08, b: 1.298, Ea: 12.129} + note: |- + Reaction index: Chemkin #85; RMG #72 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); HO2(9), H2O2(10); +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 86 + duplicate: true + rate-constant: {A: 1.8e+16, b: -0.639, Ea: 45.4} + note: |- + Reaction index: Chemkin #86; RMG #74 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 87 + duplicate: true + rate-constant: {A: 6.6e+08, b: 1.36, Ea: 37.324} + note: |- + Reaction index: Chemkin #87; RMG #74 + Library reaction: NOx2018 +- equation: HCO(16) (+M) <=> H(3) + CO(12) (+M) # Reaction 88 + type: falloff + low-P-rate-constant: {A: 7.4e+21, b: -2.36, Ea: 19.383} + high-P-rate-constant: {A: 4.9e+16, b: -0.93, Ea: 19.724} + Troe: {A: 0.103, T3: 139.0, T1: 1.09e+04, T2: 4550.0} + efficiencies: {methane(1): 5.0, CO2(13): 3.0, H2O(8): 15.0, H2(4): 2.0, + He(5): 1.3, O2(2): 1.5, N2: 1.5, CO(12): 1.5} + note: |- + Reaction index: Chemkin #88; RMG #76 + Library reaction: NOx2018 + Flux pairs: HCO(16), H(3); HCO(16), CO(12); + Reaction library: 'NOx2018' +- equation: H(3) + HCO(16) <=> H2(4) + CO(12) # Reaction 89 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #89; RMG #77 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); H(3), H2(4); +- equation: O(7) + HCO(16) <=> OH(6) + CO(12) # Reaction 90 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #90; RMG #78 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O(7), OH(6); +- equation: OH(6) + HCO(16) <=> H2O(8) + CO(12) # Reaction 91 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #91; RMG #80 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); OH(6), H2O(8); +- equation: O2(2) + HCO(16) <=> HO2(9) + CO(12) # Reaction 92 + rate-constant: {A: 6.9e+06, b: 1.9, Ea: -1.369} + note: |- + Reaction index: Chemkin #92; RMG #81 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); O2(2), HO2(9); +- equation: HCO(16) + HCO(16) <=> CO(12) + CH2O(15) # Reaction 93 + rate-constant: {A: 2.7e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #93; RMG #83 + Library reaction: NOx2018 + Flux pairs: HCO(16), CH2O(15); HCO(16), CO(12); +- equation: CH2O(15) + CH3(17) <=> HCO(16) + methane(1) # Reaction 94 + rate-constant: {A: 3.5e+05, b: 2.157, Ea: 6.234} + note: |- + Reaction index: Chemkin #94; RMG #110 + Library reaction: NOx2018 + Flux pairs: CH2O(15), HCO(16); CH3(17), methane(1); +- equation: HCO(16) + CH3(17) <=> CO(12) + methane(1) # Reaction 95 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 2.9e+18, b: -1.84, Ea: 2.134} + - {P: 0.1 atm, A: 8.7e+18, b: -1.97, Ea: 2.684} + - {P: 1.0 atm, A: 1.8e+20, b: -2.3, Ea: 4.781} + - {P: 10.0 atm, A: 1.1e+21, b: -2.45, Ea: 7.417} + note: |- + Reaction index: Chemkin #95; RMG #112 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO(12); CH3(17), methane(1); +- equation: HCO(16) + HCO(16) => H2(4) + CO(12) + CO(12) # Reaction 96 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #96; RMG #1456 + Library reaction: CurranPentane + Flux pairs: HCO(16), CO(12); HCO(16), H2(4); HCO(16), CO(12); +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 97 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.4e+23, b: -2.732, Ea: 16.379} + - {P: 1.0 atm, A: 1.4e+23, b: -2.355, Ea: 17.519} + - {P: 10.0 atm, A: 7.3e+23, b: -2.665, Ea: 17.634} + note: |- + Reaction index: Chemkin #97; RMG #4266 + Library reaction: NOx2018 +- equation: H(3) + CH2O(15) <=> H2(4) + HCO(16) # Reaction 98 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.1e+10, b: 1.057, Ea: 3.72} + - {P: 1.0 atm, A: 1.6e+15, b: -0.444, Ea: 5.682} + - {P: 10.0 atm, A: 4.2e+09, b: 1.294, Ea: 3.591} + note: |- + Reaction index: Chemkin #98; RMG #4266 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 99 + duplicate: true + rate-constant: {A: 5.6e+31, b: -5.189, Ea: 19.968} + note: |- + Reaction index: Chemkin #99; RMG #4267 + Library reaction: NOx2018 +- equation: O(7) + CH2O(15) <=> OH(6) + HCO(16) # Reaction 100 + duplicate: true + rate-constant: {A: 1.4e+15, b: -0.53, Ea: 4.011} + note: |- + Reaction index: Chemkin #100; RMG #4267 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 101 + duplicate: true + rate-constant: {A: 1.8e+16, b: -0.639, Ea: 45.4} + note: |- + Reaction index: Chemkin #101; RMG #4268 + Library reaction: NOx2018 +- equation: O2(2) + CH2O(15) <=> HO2(9) + HCO(16) # Reaction 102 + duplicate: true + rate-constant: {A: 6.6e+08, b: 1.36, Ea: 37.324} + note: |- + Reaction index: Chemkin #102; RMG #4268 + Library reaction: NOx2018 +- equation: HO2(9) + HCO(16) <=> H2O2(10) + CO(12) # Reaction 104 + rate-constant: {A: 5.12e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #104; RMG #4575 + Template reaction: CO_Disproportionation + Flux pairs: HO2(9), H2O2(10); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +- equation: H(3) + CH3OOH(33) <=> H2(4) + CH2OOH(34) # Reaction 105 + rate-constant: {A: 5.4e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #105; RMG #191 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); H(3), H2(4); +- equation: H(3) + CH3OOH(33) <=> H2(4) + CH3OO(26) # Reaction 106 + rate-constant: {A: 5.4e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #106; RMG #192 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); H(3), H2(4); +- equation: O(7) + CH3OOH(33) <=> OH(6) + CH2OOH(34) # Reaction 107 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #107; RMG #194 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); O(7), OH(6); +- equation: O(7) + CH3OOH(33) <=> OH(6) + CH3OO(26) # Reaction 108 + rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #108; RMG #195 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); O(7), OH(6); +- equation: OH(6) + CH3OOH(33) <=> H2O(8) + CH3OO(26) # Reaction 109 + rate-constant: {A: 1.1e+12, b: 0.0, Ea: -0.437} + note: |- + Reaction index: Chemkin #109; RMG #196 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); OH(6), H2O(8); +- equation: OH(6) + CH3OOH(33) <=> H2O(8) + CH2OOH(34) # Reaction 110 + rate-constant: {A: 7.2e+11, b: 0.0, Ea: -0.258} + note: |- + Reaction index: Chemkin #110; RMG #197 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH2OOH(34); OH(6), H2O(8); +- equation: HO2(9) + CH3OOH(33) <=> H2O2(10) + CH3OO(26) # Reaction 111 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #111; RMG #198 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); HO2(9), H2O2(10); +- equation: HO2(9) + CH3OO(26) <=> O2(2) + CH3OOH(33) # Reaction 112 + rate-constant: {A: 2.5e+11, b: 0.0, Ea: -1.49} + note: |- + Reaction index: Chemkin #112; RMG #202 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); HO2(9), O2(2); +- equation: CH3(17) + CH3OOH(33) <=> CH3OO(26) + methane(1) # Reaction 113 + rate-constant: {A: 1.6e-03, b: 4.322, Ea: -0.235} + note: |- + Reaction index: Chemkin #113; RMG #204 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3OO(26); CH3(17), methane(1); +- equation: CH2O(15) + CH3OO(26) <=> HCO(16) + CH3OOH(33) # Reaction 114 + rate-constant: {A: 4.1e+04, b: 2.5, Ea: 10.206} + note: |- + Reaction index: Chemkin #114; RMG #208 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH2O(15), HCO(16); +- equation: CH2O(15) + CH3OO(26) <=> H(3) + CO(12) + CH3OOH(33) # Reaction 115 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.133} + note: |- + Reaction index: Chemkin #115; RMG #209 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH2O(15), H(3); CH2O(15), CO(12); +- equation: H(3) + CH2OOH(34) <=> CH3OOH(33) # Reaction 116 + rate-constant: {A: 7.88213e+12, b: 0.315, Ea: 0.0} + note: |- + Reaction index: Chemkin #116; RMG #4510 + Template reaction: R_Recombination + Flux pairs: CH2OOH(34), CH3OOH(33); H(3), CH3OOH(33); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O +- equation: O2(2) + CH3OOH(33) <=> HO2(9) + CH2OOH(34) # Reaction 117 + rate-constant: {A: 3.6e+05, b: 2.27, Ea: 49.297} + note: |- + Reaction index: Chemkin #117; RMG #4517 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); O2(2), HO2(9); + From training reaction 199 used for C/H3/O;O2b + Exact match found for rate rule [C/H3/O;O2b] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: HO2(9) + CH3OOH(33) <=> H2O2(10) + CH2OOH(34) # Reaction 118 + rate-constant: {A: 3.5e-04, b: 4.85, Ea: 10.767} + note: |- + Reaction index: Chemkin #118; RMG #4520 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); HO2(9), H2O2(10); + From training reaction 197 used for C/H3/O;O_rad/NonDeO + Exact match found for rate rule [C/H3/O;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3(17) + CH3OOH(33) <=> CH2OOH(34) + methane(1) # Reaction 119 + rate-constant: {A: 2.19e-07, b: 5.58, Ea: 3.896} + note: |- + Reaction index: Chemkin #119; RMG #4521 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); CH3(17), methane(1); + From training reaction 201 used for C/H3/O;C_methyl + Exact match found for rate rule [C/H3/O;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2O(15) + CH2OOH(34) <=> HCO(16) + CH3OOH(33) # Reaction 120 + rate-constant: {A: 12.98364, b: 3.38, Ea: 9.04} + note: |- + Reaction index: Chemkin #120; RMG #4535 + Template reaction: H_Abstraction + Flux pairs: CH2OOH(34), CH3OOH(33); CH2O(15), HCO(16); + Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HCO(16) + CH3OO(26) <=> CO(12) + CH3OOH(33) # Reaction 121 + rate-constant: {A: 5.12e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #121; RMG #4611 + Template reaction: CO_Disproportionation + Flux pairs: HCO(16), CO(12); CH3OO(26), CH3OOH(33); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +- equation: HCO(16) + CH2OOH(34) <=> CO(12) + CH3OOH(33) # Reaction 122 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #122; RMG #4618 + Template reaction: CO_Disproportionation + Flux pairs: HCO(16), CO(12); CH2OOH(34), CH3OOH(33); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_Sp-5O-4C +- equation: HO2(9) + CH3(17) <=> CH3OOH(33) # Reaction 123 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.183, 1.497, -1.959e-03, -9.138e-04] + - [-0.3285, 2.24e-03, 1.367e-03, 6.359e-04] + - [-0.1034, 7.998e-05, 4.967e-05, 2.385e-05] + - [-0.03362, 5.151e-05, 3.138e-05, 1.456e-05] + - [5.922e-03, -7.826e-05, -4.774e-05, -2.22e-05] + - [0.01348, -8.663e-05, -5.28e-05, -2.452e-05] + note: |- + Reaction index: Chemkin #123; RMG #4635 + PDep reaction: PDepNetwork #38 + Flux pairs: HO2(9), CH3OOH(33); CH3(17), CH3OOH(33); +- equation: H(3) + CH3OO(26) <=> HO2(9) + CH3(17) # Reaction 124 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.893, -3.585e-04, -2.197e-04, -1.03e-04] + - [1.02, 2.874e-04, 1.761e-04, 8.253e-05] + - [0.1738, 3.482e-06, 2.147e-06, 1.019e-06] + - [0.04844, -5.496e-07, -3.374e-07, -1.587e-07] + - [6.86e-03, -9.332e-06, -5.717e-06, -2.68e-06] + - [-4.378e-03, -8.236e-06, -5.045e-06, -2.364e-06] + note: |- + Reaction index: Chemkin #124; RMG #4640 + PDep reaction: PDepNetwork #41 + Flux pairs: CH3OO(26), CH3(17); H(3), HO2(9); +- equation: H(3) + CH3OO(26) <=> CH3OOH(33) # Reaction 125 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.257, 1.5, -2.609e-04, -1.223e-04] + - [-0.04902, 2.931e-04, 1.795e-04, 8.414e-05] + - [-0.05136, 1.841e-05, 1.129e-05, 5.305e-06] + - [-0.01707, 4.418e-06, 2.706e-06, 1.268e-06] + - [0.01102, -1.111e-05, -6.808e-06, -3.191e-06] + - [0.01435, -1.057e-05, -6.473e-06, -3.033e-06] + note: |- + Reaction index: Chemkin #125; RMG #4639 + PDep reaction: PDepNetwork #41 + Flux pairs: H(3), CH3OOH(33); CH3OO(26), CH3OOH(33); +- equation: CH2OOH(34) + CH3OOH(33) <=> CH3OO(26) + CH3OOH(33) # Reaction 126 + rate-constant: {A: 8.479371e-07, b: 5.286, Ea: 0.124} + note: |- + Reaction index: Chemkin #126; RMG #4645 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); CH2OOH(34), CH3OOH(33); + Estimated using template [O/H/NonDeO;C_pri_rad] for rate rule [O/H/NonDeO;C_rad/H2/O] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: OH(6) + CH3(17) <=> H(3) + CH3O(24) # Reaction 127 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001316 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 0.013158 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 0.131579 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 1.31579 atm, A: 7.9e+08, b: 1.065, Ea: 11.859} + - {P: 13.1579 atm, A: 1.0e+09, b: 1.034, Ea: 11.97} + - {P: 131.579 atm, A: 3.1e+09, b: 0.922, Ea: 12.981} + note: |- + Reaction index: Chemkin #127; RMG #104 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); OH(6), H(3); +- equation: HO2(9) + CH3(17) <=> OH(6) + CH3O(24) # Reaction 128 + rate-constant: {A: 1.0e+12, b: 0.269, Ea: -0.688} + note: |- + Reaction index: Chemkin #128; RMG #106 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); HO2(9), OH(6); +- equation: O2(2) + CH3(17) <=> O(7) + CH3O(24) # Reaction 129 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 28.297} + note: |- + Reaction index: Chemkin #129; RMG #107 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH3O(24); O2(2), O(7); +- equation: CH3O(24) (+M) <=> H(3) + CH2O(15) (+M) # Reaction 130 + type: falloff + low-P-rate-constant: {A: 6.0e+16, b: -0.547, Ea: 18.012} + high-P-rate-constant: {A: 1.1e+10, b: 1.21, Ea: 24.069} + Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2340.0} + efficiencies: {methane(1): 2.0, CO2(13): 2.0, H2O(8): 6.0, H2(4): 2.0, + He(5): 0.67, O2(2): 1.0, CO(12): 1.5, Ar: 0.85} + note: |- + Reaction index: Chemkin #130; RMG #180 + Library reaction: NOx2018 + Flux pairs: CH3O(24), H(3); CH3O(24), CH2O(15); + Reaction library: 'NOx2018' +- equation: H(3) + CH3O(24) <=> H2(4) + CH2O(15) # Reaction 131 + rate-constant: {A: 7.6e+08, b: 1.5, Ea: -0.519} + note: |- + Reaction index: Chemkin #131; RMG #181 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); H(3), H2(4); +- equation: O(7) + CH3O(24) <=> OH(6) + CH2O(15) # Reaction 132 + rate-constant: {A: 3.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #132; RMG #182 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); O(7), OH(6); +- equation: OH(6) + CH3O(24) <=> H2O(8) + CH2O(15) # Reaction 133 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #133; RMG #183 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); OH(6), H2O(8); +- equation: HO2(9) + CH3O(24) <=> H2O2(10) + CH2O(15) # Reaction 134 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #134; RMG #184 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); HO2(9), H2O2(10); +- equation: O2(2) + CH3O(24) <=> HO2(9) + CH2O(15) # Reaction 135 + rate-constant: {A: 0.48, b: 3.567, Ea: -1.055} + note: |- + Reaction index: Chemkin #135; RMG #185 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); O2(2), HO2(9); +- equation: CH3(17) + CH3O(24) <=> CH2O(15) + methane(1) # Reaction 136 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #136; RMG #187 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CH2O(15); CH3(17), methane(1); +- equation: CH3OOH(33) (+M) <=> OH(6) + CH3O(24) (+M) # Reaction 137 + type: falloff + low-P-rate-constant: {A: 3.9e+42, b: -7.502, Ea: 46.73} + high-P-rate-constant: {A: 4.1e+19, b: -1.153, Ea: 44.226} + Troe: {A: 0.8375, T3: 3.66e+04, T1: 499.0, T2: 9990.0} + note: |- + Reaction index: Chemkin #137; RMG #190 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), OH(6); CH3OOH(33), CH3O(24); + Reaction library: 'NOx2018' +- equation: H(3) + CH3OOH(33) <=> H2O(8) + CH3O(24) # Reaction 138 + rate-constant: {A: 1.2e+10, b: 0.0, Ea: 1.86} + note: |- + Reaction index: Chemkin #138; RMG #193 + Library reaction: NOx2018 + Flux pairs: CH3OOH(33), CH3O(24); H(3), H2O(8); +- equation: H(3) + CH3OO(26) <=> OH(6) + CH3O(24) # Reaction 139 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #139; RMG #199 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); H(3), OH(6); +- equation: O(7) + CH3OO(26) <=> O2(2) + CH3O(24) # Reaction 140 + rate-constant: {A: 2.9e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #140; RMG #200 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); O(7), O2(2); +- equation: CH3(17) + CH3OO(26) <=> CH3O(24) + CH3O(24) # Reaction 141 + rate-constant: {A: 5.1e+12, b: 0.0, Ea: -1.411} + note: |- + Reaction index: Chemkin #141; RMG #203 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3O(24); CH3(17), CH3O(24); +- equation: CH3O(24) + CH3OO(26) <=> CH2O(15) + CH3OOH(33) # Reaction 142 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #142; RMG #210 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CH3OOH(33); CH3O(24), CH2O(15); +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 143 + duplicate: true + rate-constant: {A: 1.1e+18, b: -2.4, Ea: 1.8} + note: |- + Reaction index: Chemkin #143; RMG #212 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 144 + duplicate: true + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.8} + note: |- + Reaction index: Chemkin #144; RMG #212 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 145 + duplicate: true + rate-constant: {A: 1.1e+18, b: -2.4, Ea: 1.8} + note: |- + Reaction index: Chemkin #145; RMG #4273 + Library reaction: NOx2018 +- equation: CH3OO(26) + CH3OO(26) <=> O2(2) + CH3O(24) + CH3O(24) # Reaction 146 + duplicate: true + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.8} + note: |- + Reaction index: Chemkin #146; RMG #4273 + Library reaction: NOx2018 +- equation: O(7) + CH3O(24) <=> CH3OO(26) # Reaction 147 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.49, 0.5949, -0.08023, 2.574e-03] + - [-0.484, 0.4513, 8.37e-03, -7.969e-03] + - [-0.2834, 0.09135, 0.01679, 6.56e-04] + - [-0.1007, 9.287e-03, 3.429e-03, 9.153e-04] + - [-0.03017, -6.457e-04, -7.585e-06, 7.592e-05] + - [-7.949e-03, -5.889e-04, -1.249e-04, -4.043e-05] + note: |- + Reaction index: Chemkin #147; RMG #4695 + PDep reaction: PDepNetwork #83 + Flux pairs: O(7), CH3OO(26); CH3O(24), CH3OO(26); +- equation: HCO(16) + CH3O(24) <=> CH2O(15) + CH2O(15) # Reaction 148 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #148; RMG #4499 + Template reaction: Disproportionation + Flux pairs: CH3O(24), CH2O(15); HCO(16), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH3O(24) + CH2OOH(34) <=> CH2O(15) + CH3OOH(33) # Reaction 150 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #150; RMG #4647 + Template reaction: Disproportionation + Flux pairs: CH2OOH(34), CH3OOH(33); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: O(7) + CH3(17) <=> CH3O(24) # Reaction 151 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.303, 1.5, -2.411e-04, -1.13e-04] + - [-0.1388, 3.351e-04, 2.053e-04, 9.622e-05] + - [-6.995e-03, -3.352e-05, -2.051e-05, -9.597e-06] + - [0.02257, -1.464e-05, -8.973e-06, -4.209e-06] + - [0.0135, -2.321e-06, -1.423e-06, -6.683e-07] + - [2.827e-03, 1.987e-06, 1.217e-06, 5.703e-07] + note: |- + Reaction index: Chemkin #151; RMG #4656 + PDep reaction: PDepNetwork #37 + Flux pairs: O(7), CH3O(24); CH3(17), CH3O(24); +- equation: CH2(18) + methane(1) <=> CH3(17) + CH3(17) # Reaction 156 + rate-constant: {A: 4.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #156; RMG #90 + Library reaction: NOx2018 + Flux pairs: methane(1), CH3(17); CH2(18), CH3(17); +- equation: CH3(17) + M <=> H(3) + CH2(18) + M # Reaction 157 + type: three-body + rate-constant: {A: 2.2e+15, b: 0.0, Ea: 82.659} + note: |- + Reaction index: Chemkin #157; RMG #94 + Library reaction: NOx2018 + Flux pairs: CH3(17), H(3); CH3(17), CH2(18); +- equation: H(3) + CH3(17) <=> H2(4) + CH2(18) # Reaction 158 + rate-constant: {A: 1.2e+06, b: 2.43, Ea: 11.941} + note: |- + Reaction index: Chemkin #158; RMG #95 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(18); H(3), H2(4); +- equation: OH(6) + CH3(17) <=> H2O(8) + CH2(18) # Reaction 159 + rate-constant: {A: 4.3e+04, b: 2.568, Ea: 3.997} + note: |- + Reaction index: Chemkin #159; RMG #99 + Library reaction: NOx2018 + Flux pairs: CH3(17), CH2(18); OH(6), H2O(8); +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 160 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #160; RMG #122 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 161 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #161; RMG #122 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H2(4) + CO(12) # Reaction 162 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #162; RMG #123 + Library reaction: NOx2018 + Flux pairs: CH2(18), CO(12); O(7), H2(4); +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 163 + duplicate: true + rate-constant: {A: 2.8e+13, b: 0.123, Ea: -0.161} + note: |- + Reaction index: Chemkin #163; RMG #124 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 164 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #164; RMG #124 + Library reaction: NOx2018 +- equation: O2(2) + CH2(18) <=> O(7) + CH2O(15) # Reaction 165 + rate-constant: {A: 2.2e+09, b: 1.08, Ea: 1.196} + note: |- + Reaction index: Chemkin #165; RMG #127 + Library reaction: NOx2018 + Flux pairs: CH2(18), CH2O(15); O2(2), O(7); +- equation: O2(2) + CH2(18) <=> OH(6) + HCO(16) # Reaction 166 + rate-constant: {A: 1.06e+13, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #166; RMG #1485 + Library reaction: CurranPentane + Flux pairs: CH2(18), HCO(16); O2(2), OH(6); +- equation: HO2(9) + CH2(18) <=> OH(6) + CH2O(15) # Reaction 167 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #167; RMG #4229 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CH2O(15); HO2(9), OH(6); +- equation: O2(2) + CH2(18) <=> H(3) + OH(6) + CO(12) # Reaction 168 + rate-constant: {A: 2.643e+12, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #168; RMG #4230 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO(12); O2(2), H(3); O2(2), OH(6); +- equation: O2(2) + CH2(18) <=> H2O(8) + CO(12) # Reaction 169 + rate-constant: {A: 5.2e+11, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #169; RMG #4232 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO(12); O2(2), H2O(8); +- equation: CH2(18) + CH2O(15) <=> HCO(16) + CH3(17) # Reaction 170 + rate-constant: {A: 0.074, b: 4.21, Ea: 1.12} + note: |- + Reaction index: Chemkin #170; RMG #4238 + Library reaction: FFCM1(-) + Flux pairs: CH2O(15), HCO(16); CH2(18), CH3(17); +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 171 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.536} + note: |- + Reaction index: Chemkin #171; RMG #4270 + Library reaction: NOx2018 +- equation: O(7) + CH2(18) <=> H(3) + H(3) + CO(12) # Reaction 172 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #172; RMG #4270 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 173 + duplicate: true + rate-constant: {A: 2.8e+13, b: 0.123, Ea: -0.161} + note: |- + Reaction index: Chemkin #173; RMG #4271 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> H(3) + CH2O(15) # Reaction 174 + duplicate: true + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #174; RMG #4271 + Library reaction: NOx2018 +- equation: OH(6) + CH2(18) <=> O(7) + CH3(17) # Reaction 175 + rate-constant: {A: 9.71336e+05, b: 1.974, Ea: 3.557} + note: |- + Reaction index: Chemkin #175; RMG #4469 + Template reaction: H_Abstraction + Flux pairs: OH(6), O(7); CH2(18), CH3(17); + Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: H2O2(10) + CH2(18) <=> HO2(9) + CH3(17) # Reaction 176 + rate-constant: {A: 1.74e+13, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #176; RMG #4470 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); CH2(18), CH3(17); + Estimated using template [O/H/NonDeO;Y_1centerbirad] for rate rule [H2O2;CH2_triplet] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(9) + CH2(18) <=> O2(2) + CH3(17) # Reaction 177 + rate-constant: {A: 1.298078e+08, b: 0.805, Ea: 1.37} + note: |- + Reaction index: Chemkin #177; RMG #4472 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); CH2(18), CH3(17); + Estimated using average of templates [X_H;CH2_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH2_triplet] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH2(18) + CH3OOH(33) <=> CH3(17) + CH3OO(26) # Reaction 178 + rate-constant: {A: 1.119285e+07, b: 1.55, Ea: 5.845} + note: |- + Reaction index: Chemkin #178; RMG #4485 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); CH2(18), CH3(17); + Estimated using average of templates [O_sec;CH2_triplet] + [O/H/NonDeO;Y_1centerbirad] for rate rule [O/H/NonDeO;CH2_triplet] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: CH2(18) + CH3O(24) <=> CH2O(15) + CH3(17) # Reaction 179 + rate-constant: {A: 1.5e+09, b: 1.5, Ea: 0.0} + note: |- + Reaction index: Chemkin #179; RMG #4496 + Template reaction: Disproportionation + Flux pairs: CH3O(24), CH2O(15); CH2(18), CH3(17); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_N-2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: HO2(9) + CH2(18) <=> CH2OOH(34) # Reaction 180 + rate-constant: {A: 1.355705e+09, b: 1.408, Ea: 0.0} + note: |- + Reaction index: Chemkin #180; RMG #4502 + Template reaction: Birad_R_Recombination + Flux pairs: HO2(9), CH2OOH(34); CH2(18), CH2OOH(34); + Estimated using an average for rate rule [O_rad/NonDe;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination + Ea raised from -12.0 to 0 kJ/mol. +- equation: CH2(18) + CH3OOH(33) <=> CH3(17) + CH2OOH(34) # Reaction 181 + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.305} + note: |- + Reaction index: Chemkin #181; RMG #4524 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); CH2(18), CH3(17); + Estimated using template [C/H3/O;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: HCO(16) + CH2(18) <=> CO(12) + CH3(17) # Reaction 182 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #182; RMG #4576 + Template reaction: CO_Disproportionation + Flux pairs: CH2(18), CH3(17); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C +- equation: O(7) + CH2O(15) <=> H(3) + OCHO(65) # Reaction 193 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.35, -2.896e-03, -1.769e-03, -8.242e-04] + - [1.328, 3.019e-03, 1.842e-03, 8.564e-04] + - [0.04637, -3.869e-04, -2.342e-04, -1.074e-04] + - [1.214e-03, -2.651e-05, -1.663e-05, -8.117e-06] + - [-9.715e-04, -3.708e-06, -2.264e-06, -1.055e-06] + - [-1.213e-04, 1.482e-07, 8.708e-08, 3.773e-08] + note: |- + Reaction index: Chemkin #193; RMG #4764 + PDep reaction: PDepNetwork #48 + Flux pairs: CH2O(15), OCHO(65); O(7), H(3); +- equation: O2(2) + CH2(18) <=> H(3) + OCHO(65) # Reaction 195 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.65, -9.096e-05, -5.575e-05, -2.615e-05] + - [0.159, 5.572e-05, 3.415e-05, 1.602e-05] + - [0.02025, 1.693e-06, 1.038e-06, 4.874e-07] + - [4.651e-03, 9.371e-08, 5.746e-08, 2.698e-08] + - [1.063e-03, 5.739e-08, 3.517e-08, 1.65e-08] + - [1.399e-04, -9.808e-08, -6.011e-08, -2.819e-08] + note: |- + Reaction index: Chemkin #195; RMG #4779 + PDep reaction: PDepNetwork #87 + Flux pairs: CH2(18), OCHO(65); O2(2), H(3); +- equation: O(7) + HCO(16) <=> OCHO(65) # Reaction 209 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.02, 1.483, -0.01008, -4.635e-03] + - [0.2951, 7.431e-04, 4.48e-04, 2.039e-04] + - [3.707e-03, 1.789e-03, 1.074e-03, 4.846e-04] + - [-3.762e-03, 4.587e-04, 2.758e-04, 1.249e-04] + - [-1.055e-03, 4.662e-05, 2.875e-05, 1.363e-05] + - [-5.826e-04, 5.202e-06, 3.459e-06, 1.848e-06] + note: |- + Reaction index: Chemkin #209; RMG #4831 + PDep reaction: PDepNetwork #72 + Flux pairs: O(7), OCHO(65); HCO(16), OCHO(65); +- equation: O(7) + CO(12) (+M) <=> CO2(13) (+M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 1.4e+24, b: -2.79, Ea: 4.191} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2.384} + Troe: {A: 1.0, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {CO(12): 1.9, H2(4): 2.5, CO2(13): 3.8, H2O(8): 12.0} + note: |- + Reaction index: Chemkin #210; RMG #51 + Library reaction: NOx2018 + Flux pairs: O(7), CO2(13); CO(12), CO2(13); +- equation: OH(6) + CO(12) <=> H(3) + CO2(13) # Reaction 211 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01315 atm, A: 2.1e+05, b: 1.9, Ea: -1.064} + - {P: 0.1315 atm, A: 2.5e+05, b: 1.88, Ea: -1.043} + - {P: 1.315 atm, A: 8.7e+05, b: 1.73, Ea: -0.685} + - {P: 13.158 atm, A: 6.8e+06, b: 1.48, Ea: 0.048} + - {P: 131.58 atm, A: 2.3e+07, b: 1.35, Ea: 0.974} + note: |- + Reaction index: Chemkin #211; RMG #52 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); OH(6), H(3); +- equation: HO2(9) + CO(12) <=> OH(6) + CO2(13) # Reaction 212 + rate-constant: {A: 1.6e+05, b: 2.18, Ea: 17.943} + note: |- + Reaction index: Chemkin #212; RMG #54 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); HO2(9), OH(6); +- equation: O2(2) + CO(12) <=> O(7) + CO2(13) # Reaction 213 + rate-constant: {A: 4.7e+12, b: 0.0, Ea: 60.5} + note: |- + Reaction index: Chemkin #213; RMG #55 + Library reaction: NOx2018 + Flux pairs: CO(12), CO2(13); O2(2), O(7); +- equation: O(7) + HCO(16) <=> H(3) + CO2(13) # Reaction 214 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #214; RMG #79 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); O(7), H(3); +- equation: HO2(9) + HCO(16) <=> H(3) + OH(6) + CO2(13) # Reaction 215 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #215; RMG #82 + Library reaction: NOx2018 + Flux pairs: HCO(16), CO2(13); HO2(9), H(3); HO2(9), OH(6); +- equation: O2(2) + CH2(18) <=> H(3) + H(3) + CO2(13) # Reaction 216 + rate-constant: {A: 2.1e+09, b: 0.993, Ea: -0.269} + note: |- + Reaction index: Chemkin #216; RMG #126 + Library reaction: NOx2018 + Flux pairs: CH2(18), CO2(13); O2(2), H(3); O2(2), H(3); +- equation: CO2(13) + CH2(18) <=> CO(12) + CH2O(15) # Reaction 217 + rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #217; RMG #128 + Library reaction: NOx2018 + Flux pairs: CO2(13), CH2O(15); CH2(18), CO(12); +- equation: CO(12) + CH3O(24) <=> CO2(13) + CH3(17) # Reaction 218 + rate-constant: {A: 9.5e+25, b: -4.93, Ea: 9.08} + note: |- + Reaction index: Chemkin #218; RMG #186 + Library reaction: NOx2018 + Flux pairs: CH3O(24), CO2(13); CO(12), CH3(17); +- equation: HCO(16) + CH3OO(26) <=> H(3) + CO2(13) + CH3O(24) # Reaction 219 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #219; RMG #206 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CO2(13); HCO(16), H(3); HCO(16), CH3O(24); +- equation: CO(12) + CH3OO(26) <=> CO2(13) + CH3O(24) # Reaction 220 + rate-constant: {A: 1.6e+05, b: 2.18, Ea: 17.94} + note: |- + Reaction index: Chemkin #220; RMG #207 + Library reaction: NOx2018 + Flux pairs: CH3OO(26), CO2(13); CO(12), CH3O(24); +- equation: O2(2) + OCHO(65) <=> HO2(9) + CO2(13) # Reaction 221 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #221; RMG #591 + Library reaction: NOx2018 + Flux pairs: OCHO(65), CO2(13); O2(2), HO2(9); +- equation: O2(2) + CH2(18) <=> H2(4) + CO2(13) # Reaction 222 + rate-constant: {A: 1.836e+12, b: 0.0, Ea: 1.0} + note: |- + Reaction index: Chemkin #222; RMG #4231 + Library reaction: FFCM1(-) + Flux pairs: CH2(18), CO2(13); O2(2), H2(4); +- equation: OCHO(65) <=> H(3) + CO2(13) # Reaction 223 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.469, 0.7488, -0.2197, 3.316e-03] + - [-0.09599, 0.1449, 0.01173, -0.01383] + - [-8.032e-03, 0.04116, 0.01313, -7.131e-04] + - [3.603e-03, 0.02203, 8.399e-03, 6.891e-04] + - [4.596e-03, 0.01276, 5.103e-03, 6.09e-04] + - [3.428e-03, 6.81e-03, 2.757e-03, 3.582e-04] + note: |- + Reaction index: Chemkin #223; RMG #4428 + PDep reaction: PDepNetwork #7 + Flux pairs: OCHO(65), H(3); OCHO(65), CO2(13); +- equation: H(3) + OCHO(65) <=> H2(4) + CO2(13) # Reaction 224 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #224; RMG #4839 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); H(3), H2(4); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OH(6) + OCHO(65) <=> H2O(8) + CO2(13) # Reaction 225 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #225; RMG #4843 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); OH(6), H2O(8); + Estimated from node Root_Ext-1R!H-R +- equation: O(7) + OCHO(65) <=> OH(6) + CO2(13) # Reaction 226 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #226; RMG #4846 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R +- equation: HO2(9) + OCHO(65) <=> H2O2(10) + CO2(13) # Reaction 227 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #227; RMG #4848 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R +- equation: OCHO(65) + CH3(17) <=> CO2(13) + methane(1) # Reaction 228 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #228; RMG #4853 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH3(17), methane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OCHO(65) + CH3OO(26) <=> CO2(13) + CH3OOH(33) # Reaction 229 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #229; RMG #4856 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R +- equation: OCHO(65) + CH2OOH(34) <=> CO2(13) + CH3OOH(33) # Reaction 230 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #230; RMG #4863 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCO(16) + OCHO(65) <=> CO2(13) + CH2O(15) # Reaction 232 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #232; RMG #4876 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: OCHO(65) + CH2(18) <=> CO2(13) + CH3(17) # Reaction 233 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #233; RMG #4889 + Template reaction: Disproportionation + Flux pairs: OCHO(65), CO2(13); CH2(18), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: H2O(8) + CO(12) <=> H2(4) + CO2(13) # Reaction 276 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-6.745, -0.5812, -0.1212, -2.67e-03] + - [10.45, 0.4928, 0.05857, -0.01474] + - [-0.05339, 0.03886, 0.03089, 5.542e-03] + - [0.1204, -0.01493, 1.957e-03, 2.739e-03] + - [0.158, -6.172e-03, -1.697e-03, 1.937e-04] + - [0.03995, -5.619e-04, -6.036e-04, -1.39e-04] + note: |- + Reaction index: Chemkin #276; RMG #5034 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), CO2(13); H2O(8), H2(4); +- equation: H2O(8) + CO(12) <=> H(3) + OCHO(65) # Reaction 277 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-16.03, -7.064e-03, -4.294e-03, -1.985e-03] + - [17.39, 7.729e-03, 4.69e-03, 2.16e-03] + - [-0.04566, -5.394e-04, -3.175e-04, -1.38e-04] + - [0.03496, -4.555e-04, -2.789e-04, -1.306e-04] + - [0.06605, -2.443e-04, -1.496e-04, -7.008e-05] + - [0.01984, 1.48e-05, 8.8e-06, 3.901e-06] + note: |- + Reaction index: Chemkin #277; RMG #5036 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), OCHO(65); H2O(8), H(3); +- equation: H2O(8) + CO(12) <=> O(7) + CH2O(15) # Reaction 279 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-23.46, -4.069e-03, -2.488e-03, -1.162e-03] + - [19.97, 3.737e-03, 2.283e-03, 1.065e-03] + - [-0.09759, -2.543e-04, -1.542e-04, -7.096e-05] + - [0.08867, -1.619e-04, -9.924e-05, -4.656e-05] + - [0.1154, -9.781e-05, -5.992e-05, -2.808e-05] + - [0.02289, -7.023e-06, -4.303e-06, -2.017e-06] + note: |- + Reaction index: Chemkin #279; RMG #5038 + PDep reaction: PDepNetwork #64 + Flux pairs: CO(12), CH2O(15); H2O(8), O(7); +- equation: CH2CHO(43) <=> CO(12) + CH3(17) # Reaction 328 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.2e+30, b: -6.07, Ea: 41.332} + - {P: 0.025 atm, A: 1.5e+31, b: -6.27, Ea: 42.478} + - {P: 0.1 atm, A: 6.4e+32, b: -6.57, Ea: 44.282} + - {P: 1.0 atm, A: 6.5e+34, b: -6.87, Ea: 47.191} + - {P: 10.0 atm, A: 2.2e+35, b: -6.76, Ea: 49.548} + - {P: 100.0 atm, A: 2.2e+33, b: -5.97, Ea: 50.448} + note: |- + Reaction index: Chemkin #328; RMG #457 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CO(12); CH2CHO(43), CH3(17); +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 329 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.0e+20, b: -2.063, Ea: 3.994} + - {P: 0.1 atm, A: 6.5e+21, b: -2.371, Ea: 4.936} + - {P: 1.0 atm, A: 1.0e+33, b: -5.363, Ea: 17.064} + - {P: 10.0 atm, A: 1.8e+40, b: -7.368, Ea: 24.518} + - {P: 100.0 atm, A: 1.2e+32, b: -4.93, Ea: 22.682} + note: |- + Reaction index: Chemkin #329; RMG #458 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 330 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.0e+28, b: -4.169, Ea: 12.362} + - {P: 0.1 atm, A: 4.0e+29, b: -4.477, Ea: 13.304} + - {P: 1.0 atm, A: 1.2e+27, b: -3.851, Ea: 9.085} + - {P: 10.0 atm, A: 2.7e+28, b: -4.075, Ea: 13.264} + - {P: 100.0 atm, A: 1.97e+24, b: -2.822, Ea: 14.305} + note: |- + Reaction index: Chemkin #330; RMG #458 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> H(3) + CO(12) + CH3(17) # Reaction 331 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.1e+27, b: -3.408, Ea: 23.047} + - {P: 0.1 atm, A: 1.5e+28, b: -3.716, Ea: 23.989} + - {P: 1.0 atm, A: 1.1e+32, b: -4.773, Ea: 27.62} + - {P: 10.0 atm, A: 1.7e+35, b: -5.573, Ea: 32.381} + - {P: 100.0 atm, A: 4.5e+30, b: -4.166, Ea: 33.356} + note: |- + Reaction index: Chemkin #331; RMG #459 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CO(12); H(3), H(3); H(3), CH3(17); +- equation: O(7) + CH2CHO(43) <=> HCO(16) + CH2O(15) # Reaction 332 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #332; RMG #461 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O(7), HCO(16); +- equation: O(7) + CH2CHO(43) <=> H(3) + CO(12) + CH2O(15) # Reaction 333 + rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #333; RMG #462 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O(7), H(3); O(7), CO(12); +- equation: HO2(9) + CH2CHO(43) <=> OH(6) + HCO(16) + CH2O(15) # Reaction 334 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #334; RMG #466 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); HO2(9), OH(6); HO2(9), HCO(16); +- equation: O2(2) + CH2CHO(43) <=> OH(6) + CO(12) + CH2O(15) # Reaction 335 + rate-constant: {A: 7.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #335; RMG #467 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2O(15); O2(2), OH(6); O2(2), CO(12); +- equation: O(7) + CH2CHO(43) <=> H(3) + CO2(13) + CH2(18) # Reaction 338 + rate-constant: {A: 1.58e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #338; RMG #4259 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(43), CO2(13); O(7), H(3); O(7), CH2(18); +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 341 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.0e+20, b: -2.063, Ea: 3.994} + - {P: 0.1 atm, A: 6.5e+21, b: -2.371, Ea: 4.936} + - {P: 1.0 atm, A: 1.0e+33, b: -5.363, Ea: 17.064} + - {P: 10.0 atm, A: 1.8e+40, b: -7.368, Ea: 24.518} + - {P: 100.0 atm, A: 1.2e+32, b: -4.93, Ea: 22.682} + note: |- + Reaction index: Chemkin #341; RMG #4310 + Library reaction: NOx2018 +- equation: H(3) + CH2CHO(43) <=> HCO(16) + CH3(17) # Reaction 342 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.0e+28, b: -4.169, Ea: 12.362} + - {P: 0.1 atm, A: 4.0e+29, b: -4.477, Ea: 13.304} + - {P: 1.0 atm, A: 1.2e+27, b: -3.851, Ea: 9.085} + - {P: 10.0 atm, A: 2.7e+28, b: -4.075, Ea: 13.264} + - {P: 100.0 atm, A: 1.97e+24, b: -2.822, Ea: 14.305} + note: |- + Reaction index: Chemkin #342; RMG #4310 + Library reaction: NOx2018 +- equation: HCO(16) + CH2(18) <=> CO(12) + CH3(17) # Reaction 343 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [10.36, -1.23e-03, -7.534e-04, -3.529e-04] + - [1.127, -2.083e-04, -1.275e-04, -5.963e-05] + - [-0.06427, -2.484e-04, -1.52e-04, -7.105e-05] + - [-0.0999, -1.487e-04, -9.095e-05, -4.249e-05] + - [-0.05822, -1.423e-05, -8.645e-06, -3.99e-06] + - [-0.02538, 9.693e-06, 5.973e-06, 2.829e-06] + note: |- + Reaction index: Chemkin #343; RMG #5407 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CO(12); CH2(18), CH3(17); +- equation: HCO(16) + CH2(18) <=> CH2CHO(43) # Reaction 345 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.512, 1.5, -1.657e-04, -7.763e-05] + - [1.157, -4.24e-04, -2.596e-04, -1.216e-04] + - [0.04494, -2.25e-04, -1.377e-04, -6.446e-05] + - [-0.04565, -7.563e-05, -4.624e-05, -2.16e-05] + - [-0.03855, -3.038e-06, -1.808e-06, -8.031e-07] + - [-0.01166, 1.703e-05, 1.046e-05, 4.92e-06] + note: |- + Reaction index: Chemkin #345; RMG #5193 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH2CHO(43); CH2(18), CH2CHO(43); +- equation: CH3CO(45) <=> CO(12) + CH3(17) # Reaction 349 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.9e+14, b: -1.97, Ea: 14.585} + - {P: 0.025 atm, A: 2.4e+15, b: -2.0, Ea: 14.805} + - {P: 0.1 atm, A: 2.0e+16, b: -2.09, Ea: 15.197} + - {P: 1.0 atm, A: 6.5e+18, b: -2.52, Ea: 16.436} + - {P: 10.0 atm, A: 8.2e+19, b: -2.55, Ea: 17.263} + - {P: 100.0 atm, A: 1.3e+20, b: -2.32, Ea: 18.012} + note: |- + Reaction index: Chemkin #349; RMG #442 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO(12); CH3CO(45), CH3(17); + Reaction library: 'NOx2018' +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 350 + duplicate: true + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #350; RMG #444 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 351 + duplicate: true + rate-constant: {A: -1.2e+23, b: -2.473, Ea: 19.927} + negative-A: true + note: |- + Reaction index: Chemkin #351; RMG #444 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> H(3) + CO(12) + CH3(17) # Reaction 352 + rate-constant: {A: 1.2e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #352; RMG #445 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO(12); H(3), H(3); H(3), CH3(17); +- equation: O(7) + CH3CO(45) <=> CO2(13) + CH3(17) # Reaction 353 + rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #353; RMG #447 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO2(13); O(7), CH3(17); +- equation: O2(2) + CH3CO(45) <=> OH(6) + CO(12) + CH2O(15) # Reaction 354 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 5.1e+22, b: -3.524, Ea: 3.255} + - {P: 1.0 atm, A: 4.9e+23, b: -3.712, Ea: 5.895} + - {P: 10.0 atm, A: 4.8e+22, b: -3.303, Ea: 8.598} + note: |- + Reaction index: Chemkin #354; RMG #452 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2O(15); O2(2), OH(6); O2(2), CO(12); +- equation: CH3OO(26) + CH3CO(45) <=> CO2(13) + CH3(17) + CH3O(24) # Reaction 356 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #356; RMG #455 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CO2(13); CH3OO(26), CH3(17); CH3OO(26), CH3O(24); +- equation: H(3) + CH2CHO(43) <=> H(3) + CH3CO(45) # Reaction 357 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 3.6e+13, b: 0.051, Ea: 4.301} + - {P: 0.01 atm, A: 4.6e+13, b: 0.021, Ea: 4.392} + - {P: 0.1 atm, A: 3.4e+14, b: -0.217, Ea: 5.113} + - {P: 1.0 atm, A: 9.2e+17, b: -1.158, Ea: 8.193} + - {P: 10.0 atm, A: 1.6e+22, b: -2.273, Ea: 13.261} + - {P: 100.0 atm, A: 8.1e+19, b: -1.51, Ea: 15.534} + note: |- + Reaction index: Chemkin #357; RMG #460 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH3CO(45); H(3), H(3); +- equation: OH(6) + CH3CO(45) <=> OH(6) + CO(12) + CH3(17) # Reaction 359 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #359; RMG #4261 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(45), CO(12); OH(6), OH(6); OH(6), CH3(17); +- equation: HO2(9) + CH3CO(45) <=> OH(6) + CO2(13) + CH3(17) # Reaction 360 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #360; RMG #4262 + Library reaction: FFCM1(-) + Flux pairs: CH3CO(45), CO2(13); HO2(9), OH(6); HO2(9), CH3(17); +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 361 + duplicate: true + rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #361; RMG #4309 + Library reaction: NOx2018 +- equation: H(3) + CH3CO(45) <=> HCO(16) + CH3(17) # Reaction 362 + duplicate: true + rate-constant: {A: -1.2e+23, b: -2.473, Ea: 19.927} + negative-A: true + note: |- + Reaction index: Chemkin #362; RMG #4309 + Library reaction: NOx2018 +- equation: HCO(16) + CH2(18) <=> CH3CO(45) # Reaction 363 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [7.188, 1.499, -7.706e-04, -3.61e-04] + - [1.594, -2.49e-04, -1.524e-04, -7.127e-05] + - [0.1311, -2.718e-04, -1.663e-04, -7.775e-05] + - [-0.01773, -1.608e-04, -9.831e-05, -4.593e-05] + - [-0.0391, -1.941e-05, -1.18e-05, -5.463e-06] + - [-0.01951, 8.028e-06, 4.959e-06, 2.358e-06] + note: |- + Reaction index: Chemkin #363; RMG #5199 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH3CO(45); CH2(18), CH3CO(45); +- equation: CH2CHO(43) <=> CH3CO(45) # Reaction 365 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-0.1931, 1.716, -0.06335, -1.366e-03] + - [6.079, 0.3236, -0.0632, -4.811e-03] + - [0.02911, 0.1307, -0.01179, -7.736e-03] + - [6.839e-03, 0.02536, 3.083e-03, -3.427e-03] + - [-3.039e-03, -4.129e-03, 1.683e-03, -1.783e-04] + - [1.325e-03, -6.276e-03, -3.404e-04, 3.296e-04] + note: |- + Reaction index: Chemkin #365; RMG #5398 + PDep reaction: PDepNetwork #144 + Flux pairs: CH2CHO(43), CH3CO(45); +- equation: HCO(16) + CH3(17) <=> H2(4) + CH2CO(27) # Reaction 366 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 6.1e+06, b: 1.24, Ea: -1.733} + - {P: 0.1 atm, A: 1.1e+07, b: 1.18, Ea: -1.303} + - {P: 1.0 atm, A: 4.9e+08, b: 0.75, Ea: 0.842} + - {P: 10.0 atm, A: 1.6e+11, b: 0.109, Ea: 4.387} + note: |- + Reaction index: Chemkin #366; RMG #113 + Library reaction: NOx2018 + Flux pairs: HCO(16), CH2CO(27); CH3(17), H2(4); +- equation: H(3) + CH3CO(45) <=> H2(4) + CH2CO(27) # Reaction 371 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #371; RMG #446 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); H(3), H2(4); +- equation: O(7) + CH3CO(45) <=> OH(6) + CH2CO(27) # Reaction 372 + rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #372; RMG #448 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); O(7), OH(6); +- equation: OH(6) + CH3CO(45) <=> H2O(8) + CH2CO(27) # Reaction 373 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #373; RMG #449 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); OH(6), H2O(8); +- equation: O2(2) + CH3CO(45) <=> HO2(9) + CH2CO(27) # Reaction 374 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.3e+08, b: 1.986, Ea: 0.228} + - {P: 1.0 atm, A: 3.6e+10, b: 0.544, Ea: 3.721} + - {P: 10.0 atm, A: 7.7e+13, b: -0.335, Ea: 7.51} + note: |- + Reaction index: Chemkin #374; RMG #451 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); O2(2), HO2(9); +- equation: CH3(17) + CH3CO(45) <=> methane(1) + CH2CO(27) # Reaction 375 + rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #375; RMG #454 + Library reaction: NOx2018 + Flux pairs: CH3CO(45), CH2CO(27); CH3(17), methane(1); +- equation: CH2CHO(43) <=> H(3) + CH2CO(27) # Reaction 376 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.4e+25, b: -4.8, Ea: 43.424} + - {P: 0.1 atm, A: 2.4e+30, b: -5.86, Ea: 46.114} + - {P: 1.0 atm, A: 1.3e+34, b: -6.57, Ea: 49.454} + - {P: 10.0 atm, A: 3.5e+36, b: -6.92, Ea: 52.979} + - {P: 100.0 atm, A: 1.2e+36, b: -6.48, Ea: 55.191} + note: |- + Reaction index: Chemkin #376; RMG #456 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), H(3); CH2CHO(43), CH2CO(27); + Reaction library: 'NOx2018' +- equation: OH(6) + CH2CHO(43) <=> H2O(8) + CH2CO(27) # Reaction 377 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #377; RMG #463 + Library reaction: NOx2018 + Flux pairs: CH2CHO(43), CH2CO(27); OH(6), H2O(8); +- equation: CO(12) + CH2(18) (+M) <=> CH2CO(27) (+M) # Reaction 378 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51} + Troe: {A: 0.5907, T3: 275.0, T1: 1230.0, T2: 5180.0} + efficiencies: {H2O(8): 6.0, N2: 1.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #378; RMG #475 + Library reaction: NOx2018 + Flux pairs: CO(12), CH2CO(27); CH2(18), CH2CO(27); +- equation: H(3) + CH2CO(27) <=> CO(12) + CH3(17) # Reaction 379 + rate-constant: {A: 7.8e+08, b: 1.45, Ea: 2.78} + note: |- + Reaction index: Chemkin #379; RMG #476 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO(12); H(3), CH3(17); +- equation: O(7) + CH2CO(27) <=> CO2(13) + CH2(18) # Reaction 380 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 1.35} + note: |- + Reaction index: Chemkin #380; RMG #478 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO2(13); O(7), CH2(18); +- equation: OH(6) + CH2CO(27) <=> CO2(13) + CH3(17) # Reaction 381 + rate-constant: {A: 6.7e+11, b: 0.0, Ea: -1.013} + note: |- + Reaction index: Chemkin #381; RMG #480 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), CO2(13); OH(6), CH3(17); +- equation: O2(2) + CH2CHO(43) <=> HO2(9) + CH2CO(27) # Reaction 382 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 23.73} + - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 27.37} + - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 23.8} + - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 25.29} + note: |- + Reaction index: Chemkin #382; RMG #1507 + Library reaction: CurranPentane + Flux pairs: CH2CHO(43), CH2CO(27); O2(2), HO2(9); +- equation: O(7) + CH2CO(27) <=> HCO(16) + HCO(16) # Reaction 384 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #384; RMG #4253 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(27), HCO(16); O(7), HCO(16); +- equation: O(7) + CH2CO(27) <=> CO(12) + CH2O(15) # Reaction 385 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #385; RMG #4254 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(27), CH2O(15); O(7), CO(12); +- equation: H(3) + CH2CHO(43) <=> H2(4) + CH2CO(27) # Reaction 386 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #386; RMG #4258 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(43), CH2CO(27); H(3), H2(4); +- equation: H(3) + CH2CO(27) <=> CH3CO(45) # Reaction 389 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [9.761, 1.484, -9.514e-03, -4.196e-03] + - [1.081, -0.01095, -6.236e-03, -2.592e-03] + - [0.154, -5.925e-03, -3.539e-03, -1.535e-03] + - [0.04423, -3.044e-03, -1.853e-03, -8.167e-04] + - [-1.951e-03, -1.307e-03, -7.263e-04, -2.861e-04] + - [-3.906e-03, -6.617e-04, -3.18e-04, -9.905e-05] + note: |- + Reaction index: Chemkin #389; RMG #5605 + PDep reaction: PDepNetwork #169 + Flux pairs: H(3), CH3CO(45); CH2CO(27), CH3CO(45); +- equation: HCO(16) + CH2(18) <=> H(3) + CH2CO(27) # Reaction 390 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [13.32, -2.563e-04, -1.57e-04, -7.354e-05] + - [-0.05436, -4.04e-04, -2.474e-04, -1.159e-04] + - [-0.1185, -2.222e-04, -1.36e-04, -6.366e-05] + - [-0.08108, -8.61e-05, -5.267e-05, -2.462e-05] + - [-0.04109, -1.84e-05, -1.123e-05, -5.224e-06] + - [-0.01497, 3.374e-06, 2.087e-06, 9.95e-07] + note: |- + Reaction index: Chemkin #390; RMG #5197 + PDep reaction: PDepNetwork #93 + Flux pairs: HCO(16), CH2CO(27); CH2(18), H(3); +- equation: O(7) + CH2CHO(43) <=> OH(6) + CH2CO(27) # Reaction 391 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #391; RMG #5226 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); O(7), OH(6); + Estimated from node Root_Ext-1R!H-R +- equation: HO2(9) + CH2CHO(43) <=> H2O2(10) + CH2CO(27) # Reaction 392 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #392; RMG #5231 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HO2(9), H2O2(10); + Estimated from node Root_Ext-1R!H-R +- equation: CH3(17) + CH2CHO(43) <=> methane(1) + CH2CO(27) # Reaction 393 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #393; RMG #5244 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH3(17), methane(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH3OO(26) + CH2CHO(43) <=> CH3OOH(33) + CH2CO(27) # Reaction 394 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #394; RMG #5252 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R +- equation: CH2OOH(34) + CH2CHO(43) <=> CH3OOH(33) + CH2CO(27) # Reaction 395 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #395; RMG #5268 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCO(16) + CH2CHO(43) <=> CH2O(15) + CH2CO(27) # Reaction 397 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #397; RMG #5287 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HCO(16), CH2O(15); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2(18) + CH2CHO(43) <=> CH3(17) + CH2CO(27) # Reaction 398 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #398; RMG #5313 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); CH2(18), CH3(17); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HO2(9) + CH3CO(45) <=> H2O2(10) + CH2CO(27) # Reaction 401 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.229} + note: |- + Reaction index: Chemkin #401; RMG #5417 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HO2(9), H2O2(10); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OO(26) + CH3CO(45) <=> CH3OOH(33) + CH2CO(27) # Reaction 402 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.355} + note: |- + Reaction index: Chemkin #402; RMG #5424 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH3OO(26), CH3OOH(33); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH2OOH(34) + CH3CO(45) <=> CH3OOH(33) + CH2CO(27) # Reaction 403 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #403; RMG #5431 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH2OOH(34), CH3OOH(33); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(16) + CH3CO(45) <=> CH2O(15) + CH2CO(27) # Reaction 405 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.198} + note: |- + Reaction index: Chemkin #405; RMG #5442 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HCO(16), CH2O(15); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: CH2(18) + CH3CO(45) <=> CH3(17) + CH2CO(27) # Reaction 406 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #406; RMG #5453 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); CH2(18), CH3(17); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: O2(2) + CH2CH2OH(47) <=> OH(6) + CH2O(15) + CH2O(15) # Reaction 413 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013 atm, A: 5.6e+22, b: -3.95, Ea: 1.21} + - {P: 0.1 atm, A: 1.4e+24, b: -4.31, Ea: 2.664} + - {P: 1.0 atm, A: 4.4e+24, b: -4.36, Ea: 4.396} + - {P: 10.0 atm, A: 3.0e+25, b: -4.5, Ea: 6.763} + - {P: 100.0 atm, A: 1.2e+29, b: -5.44, Ea: 11.323} + note: |- + Reaction index: Chemkin #413; RMG #372 + Library reaction: NOx2018 + Flux pairs: CH2CH2OH(47), CH2O(15); O2(2), OH(6); O2(2), CH2O(15); +- equation: CH2O(15) + CH3(17) <=> CH2CH2OH(47) # Reaction 416 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [3.381, 0.5753, -0.136, -3.943e-03] + - [4.325, 0.3037, 3.803e-03, -6.823e-03] + - [0.1391, 0.06281, -3.565e-03, -3.273e-03] + - [0.05599, -1.102e-03, 2.345e-04, 5.205e-06] + - [0.02822, -8.791e-03, -3.664e-04, 3.448e-04] + - [0.01236, -4.875e-03, -6.151e-04, 1.209e-04] + note: |- + Reaction index: Chemkin #416; RMG #4553 + PDep reaction: PDepNetwork #50 + Flux pairs: CH2O(15), CH2CH2OH(47); CH3(17), CH2CH2OH(47); +- equation: H2(4) + CO2(13) <=> OH(6) + HCO(16) # Reaction 419 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-15.11, -0.01133, -6.864e-03, -3.154e-03] + - [18.2, 0.01049, 6.33e-03, 2.887e-03] + - [-0.128, -2.102e-04, -1.073e-04, -3.246e-05] + - [-0.01685, -3.404e-04, -2.076e-04, -9.645e-05] + - [0.0197, -1.744e-04, -1.069e-04, -5.015e-05] + - [7.479e-03, 2.072e-05, 1.217e-05, 5.27e-06] + note: |- + Reaction index: Chemkin #419; RMG #5780 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), HCO(16); H2(4), OH(6); +- equation: H2(4) + CO2(13) <=> H(3) + OCHO(65) # Reaction 420 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-17.91, -7.07e-03, -4.298e-03, -1.986e-03] + - [18.8, 7.732e-03, 4.691e-03, 2.16e-03] + - [-0.1036, -5.379e-04, -3.166e-04, -1.376e-04] + - [0.02357, -4.554e-04, -2.788e-04, -1.305e-04] + - [0.06394, -2.445e-04, -1.497e-04, -7.014e-05] + - [0.01924, 1.477e-05, 8.78e-06, 3.892e-06] + note: |- + Reaction index: Chemkin #420; RMG #5781 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), OCHO(65); H2(4), H(3); +- equation: H2(4) + CO2(13) <=> O(7) + CH2O(15) # Reaction 422 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-25.35, -4.071e-03, -2.489e-03, -1.163e-03] + - [21.38, 3.737e-03, 2.283e-03, 1.065e-03] + - [-0.1552, -2.541e-04, -1.541e-04, -7.088e-05] + - [0.07746, -1.619e-04, -9.926e-05, -4.656e-05] + - [0.1134, -9.791e-05, -5.998e-05, -2.811e-05] + - [0.02236, -7.047e-06, -4.317e-06, -2.024e-06] + note: |- + Reaction index: Chemkin #422; RMG #5783 + PDep reaction: PDepNetwork #113 + Flux pairs: CO2(13), CH2O(15); H2(4), O(7); +- equation: H(3) + CH2CO(27) <=> H2(4) + HCCO(51) # Reaction 423 + rate-constant: {A: 3.0e+07, b: 2.0, Ea: 10.0} + note: |- + Reaction index: Chemkin #423; RMG #477 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), HCCO(51); H(3), H2(4); +- equation: OH(6) + CH2CO(27) <=> H2O(8) + HCCO(51) # Reaction 424 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #424; RMG #481 + Library reaction: NOx2018 + Flux pairs: CH2CO(27), HCCO(51); OH(6), H2O(8); +- equation: O(7) + HCCO(51) <=> H(3) + CO(12) + CO(12) # Reaction 425 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #425; RMG #487 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO(12); O(7), H(3); O(7), CO(12); +- equation: OH(6) + HCCO(51) <=> O(7) + CH2CO(27) # Reaction 426 + rate-constant: {A: 1.3e+06, b: 1.99, Ea: 11.28} + note: |- + Reaction index: Chemkin #426; RMG #489 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CH2CO(27); OH(6), O(7); +- equation: OH(6) + HCCO(51) <=> CO(12) + CH2O(15) # Reaction 427 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.2e+21, b: -2.459, Ea: 2.528} + - {P: 100.0 atm, A: 1.1e+08, b: 0.11, Ea: 0.052} + note: |- + Reaction index: Chemkin #427; RMG #493 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CH2O(15); OH(6), CO(12); +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 428 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.7e+15, b: -1.19, Ea: -0.521} + - {P: 1.0 atm, A: 7.2e+27, b: -5.023, Ea: 2.468} + - {P: 10.0 atm, A: 1.0e+91, b: -20.137, Ea: 114.841} + note: |- + Reaction index: Chemkin #428; RMG #495 + Library reaction: NOx2018 +#- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 429 +# duplicate: true +# type: pressure-dependent-Arrhenius +# rate-constants: +# - {P: 0.1 atm, A: -7.4e+17, b: -1.92, Ea: 1.686} +# - {P: 1.0 atm, A: 1.1e+21, b: -2.28, Ea: 16.96} +# - {P: 10.0 atm, A: 2.3e+65, b: -16.078, Ea: 19.592} +# note: |- +# Reaction index: Chemkin #429; RMG #495 +# Library reaction: NOx2018 +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 430 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.0e+19, b: -2.08, Ea: 0.044} + - {P: 0.1 atm, A: 1.4e+19, b: -2.12, Ea: 0.088} + - {P: 1.0 atm, A: 7.1e+19, b: -2.3, Ea: 0.824} + - {P: 10.0 atm, A: 1.8e+20, b: -2.34, Ea: 2.421} + note: |- + Reaction index: Chemkin #430; RMG #495 + Library reaction: NOx2018 +- equation: O2(2) + HCCO(51) <=> H(3) + CO(12) + CO2(13) # Reaction 431 + rate-constant: {A: 4.9e+12, b: -0.142, Ea: 1.15} + note: |- + Reaction index: Chemkin #431; RMG #496 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO2(13); O2(2), H(3); O2(2), CO(12); +- equation: O2(2) + HCCO(51) <=> OH(6) + CO(12) + CO(12) # Reaction 432 + rate-constant: {A: 1.6e+11, b: -0.02, Ea: 1.02} + note: |- + Reaction index: Chemkin #432; RMG #497 + Library reaction: NOx2018 + Flux pairs: HCCO(51), CO(12); O2(2), OH(6); O2(2), CO(12); +- equation: O2(2) + HCCO(51) <=> O(7) + CO(12) + HCO(16) # Reaction 433 + rate-constant: {A: 220.0, b: 2.69, Ea: 3.54} + note: |- + Reaction index: Chemkin #433; RMG #498 + Library reaction: NOx2018 + Flux pairs: HCCO(51), HCO(16); O2(2), O(7); O2(2), CO(12); +- equation: OH(6) + HCCO(51) => H2(4) + CO(12) + CO(12) # Reaction 435 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #435; RMG #1514 + Library reaction: CurranPentane + Flux pairs: HCCO(51), CO(12); OH(6), H2(4); OH(6), CO(12); +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 436 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 1.7e+15, b: -1.19, Ea: -0.521} + - {P: 1.0 atm, A: 7.2e+27, b: -5.023, Ea: 2.468} + - {P: 10.0 atm, A: 1.0e+91, b: -20.137, Ea: 114.841} + note: |- + Reaction index: Chemkin #436; RMG #4314 + Library reaction: NOx2018 +- equation: OH(6) + HCCO(51) <=> CO2(13) + CH2(18) # Reaction 438 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.0e+19, b: -2.08, Ea: 0.044} + - {P: 0.1 atm, A: 1.4e+19, b: -2.12, Ea: 0.088} + - {P: 1.0 atm, A: 7.1e+19, b: -2.3, Ea: 0.824} + - {P: 10.0 atm, A: 1.8e+20, b: -2.34, Ea: 2.421} + note: |- + Reaction index: Chemkin #438; RMG #4314 + Library reaction: NOx2018 +- equation: CO(12) + HCO(16) <=> O(7) + HCCO(51) # Reaction 439 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [-20.44, -1.12e-04, -6.865e-05, -3.22e-05] + - [20.02, -7.765e-06, -4.758e-06, -2.231e-06] + - [0.1249, -2.957e-05, -1.812e-05, -8.498e-06] + - [0.0303, -1.003e-05, -6.149e-06, -2.884e-06] + - [7.279e-03, -2.863e-06, -1.755e-06, -8.227e-07] + - [1.835e-03, -7.88e-07, -4.828e-07, -2.263e-07] + note: |- + Reaction index: Chemkin #439; RMG #4689 + PDep reaction: PDepNetwork #77 + Flux pairs: HCO(16), HCCO(51); CO(12), O(7); +- equation: H2O2(10) + HCCO(51) <=> HO2(9) + CH2CO(27) # Reaction 440 + rate-constant: {A: 1.322876, b: 3.555, Ea: -5.755} + note: |- + Reaction index: Chemkin #440; RMG #5512 + Template reaction: H_Abstraction + Flux pairs: H2O2(10), HO2(9); HCCO(51), CH2CO(27); + Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HO2(9) + HCCO(51) <=> O2(2) + CH2CO(27) # Reaction 441 + rate-constant: {A: 0.02051684, b: 4.261, Ea: 19.764} + note: |- + Reaction index: Chemkin #441; RMG #5515 + Template reaction: H_Abstraction + Flux pairs: HO2(9), O2(2); HCCO(51), CH2CO(27); + Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH3(17) + CH2CO(27) <=> methane(1) + HCCO(51) # Reaction 442 + rate-constant: {A: 14.26, b: 3.317, Ea: 6.61} + note: |- + Reaction index: Chemkin #442; RMG #5517 + Template reaction: H_Abstraction + Flux pairs: CH3(17), methane(1); CH2CO(27), HCCO(51); + From training reaction 251 used for Cd_Cdd/H2;C_methyl + Exact match found for rate rule [Cd_Cdd/H2;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH3OOH(33) + HCCO(51) <=> CH3OO(26) + CH2CO(27) # Reaction 443 + rate-constant: {A: 0.6614378, b: 3.555, Ea: -5.755} + note: |- + Reaction index: Chemkin #443; RMG #5522 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH3OO(26); HCCO(51), CH2CO(27); + Estimated using template [O/H/NonDeO;Cd_rad] for rate rule [O/H/NonDeO;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: CH3O(24) + HCCO(51) <=> CH2O(15) + CH2CO(27) # Reaction 444 + rate-constant: {A: 1.10745e+09, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #444; RMG #5525 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); CH3O(24), CH2O(15); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS + Multiplied by reaction path degeneracy 3.0 +- equation: CH3OOH(33) + HCCO(51) <=> CH2OOH(34) + CH2CO(27) # Reaction 445 + rate-constant: {A: 0.01431393, b: 4.34, Ea: 14.033} + note: |- + Reaction index: Chemkin #445; RMG #5532 + Template reaction: H_Abstraction + Flux pairs: CH3OOH(33), CH2OOH(34); HCCO(51), CH2CO(27); + Estimated using template [C_pri;Cd_Cdd_rad/H] for rate rule [C/H3/O;Cd_Cdd_rad/H] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: HCO(16) + HCCO(51) <=> CO(12) + CH2CO(27) # Reaction 446 + rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #446; RMG #5533 + Template reaction: CO_Disproportionation + Flux pairs: HCCO(51), CH2CO(27); HCO(16), CO(12); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO +- equation: CH2O(15) + HCCO(51) <=> HCO(16) + CH2CO(27) # Reaction 447 + rate-constant: {A: 14.91317, b: 3.535, Ea: 12.812} + note: |- + Reaction index: Chemkin #447; RMG #5538 + Template reaction: H_Abstraction + Flux pairs: CH2O(15), HCO(16); HCCO(51), CH2CO(27); + Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH2(18) + CH2CO(27) <=> CH3(17) + HCCO(51) # Reaction 448 + rate-constant: {A: 8.55226, b: 3.738, Ea: 6.479} + note: |- + Reaction index: Chemkin #448; RMG #5543 + Template reaction: H_Abstraction + Flux pairs: CH2(18), CH3(17); CH2CO(27), HCCO(51); + Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OCHO(65) + HCCO(51) <=> CO2(13) + CH2CO(27) # Reaction 450 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #450; RMG #5556 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); OCHO(65), CO2(13); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: HCCO(51) + CH3CO(45) <=> CH2CO(27) + CH2CO(27) # Reaction 454 + rate-constant: {A: 6.59412e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #454; RMG #5594 + Template reaction: Disproportionation + Flux pairs: CH3CO(45), CH2CO(27); HCCO(51), CH2CO(27); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 3.0 +- equation: HCCO(51) + CH2CHO(43) <=> CH2CO(27) + CH2CO(27) # Reaction 455 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #455; RMG #5595 + Template reaction: Disproportionation + Flux pairs: CH2CHO(43), CH2CO(27); HCCO(51), CH2CO(27); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: H(3) + HCCO(51) <=> CH2CO(27) # Reaction 456 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [12.89, 1.078, -0.1617, -0.02263] + - [-0.4975, 0.2844, 0.08052, -7.574e-03] + - [-0.1785, 0.03607, 0.02372, 7.624e-03] + - [-0.05973, -3.859e-04, 2.933e-03, 2.886e-03] + - [-0.02153, -1.052e-03, -1.498e-04, 3.983e-04] + - [-9.455e-03, 7.828e-04, 7.895e-05, -9.735e-05] + note: |- + Reaction index: Chemkin #456; RMG #5988 + PDep reaction: PDepNetwork #183 + Flux pairs: H(3), CH2CO(27); HCCO(51), CH2CO(27); +- equation: OH(6) + CO(12) <=> HOCO(14) # Reaction 457 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013158 atm, A: 1.7e+15, b: -2.68, Ea: 0.859} + - {P: 0.13158 atm, A: 5.9e+18, b: -3.35, Ea: 0.887} + - {P: 1.3158 atm, A: 2.6e+20, b: -3.5, Ea: 1.309} + - {P: 13.158 atm, A: 7.1e+20, b: -3.32, Ea: 1.763} + - {P: 131.58 atm, A: 1.1e+20, b: -2.78, Ea: 2.056} + note: |- + Reaction index: Chemkin #457; RMG #53 + Library reaction: NOx2018 + Flux pairs: OH(6), HOCO(14); CO(12), HOCO(14); + Reaction library: 'NOx2018' +- equation: H2O2(10) + CO(12) <=> OH(6) + HOCO(14) # Reaction 458 + rate-constant: {A: 3.6e+04, b: 2.5, Ea: 28.66} + note: |- + Reaction index: Chemkin #458; RMG #56 + Library reaction: NOx2018 + Flux pairs: CO(12), HOCO(14); H2O2(10), OH(6); +- equation: HOCO(14) (+M) <=> H(3) + CO2(13) (+M) # Reaction 459 + type: falloff + low-P-rate-constant: {A: 6.0e+26, b: -3.148, Ea: 37.116} + high-P-rate-constant: {A: 8.2e+11, b: 0.413, Ea: 35.335} + Troe: {A: 0.39, T3: 1.0e-30, T1: 1.0e+30} + note: |- + Reaction index: Chemkin #459; RMG #57 + Library reaction: NOx2018 + Flux pairs: HOCO(14), H(3); HOCO(14), CO2(13); + Reaction library: 'NOx2018' +- equation: H(3) + HOCO(14) <=> H2(4) + CO2(13) # Reaction 460 + rate-constant: {A: 3.1e+17, b: -1.347, Ea: 0.555} + note: |- + Reaction index: Chemkin #460; RMG #58 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); H(3), H2(4); +- equation: H(3) + HOCO(14) <=> H2O(8) + CO(12) # Reaction 461 + rate-constant: {A: 6.0e+15, b: -0.525, Ea: 2.125} + note: |- + Reaction index: Chemkin #461; RMG #59 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO(12); H(3), H2O(8); +- equation: O(7) + HOCO(14) <=> OH(6) + CO2(13) # Reaction 462 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #462; RMG #60 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); O(7), OH(6); +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 463 + duplicate: true + rate-constant: {A: 4.6e+12, b: 0.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #463; RMG #61 + Library reaction: NOx2018 +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 464 + duplicate: true + rate-constant: {A: 9.5e+06, b: 2.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #464; RMG #61 + Library reaction: NOx2018 +- equation: HO2(9) + HOCO(14) <=> H2O2(10) + CO2(13) # Reaction 465 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #465; RMG #62 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); HO2(9), H2O2(10); +- equation: O2(2) + HOCO(14) <=> HO2(9) + CO2(13) # Reaction 466 + rate-constant: {A: 4.0e+09, b: 1.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #466; RMG #63 + Library reaction: NOx2018 + Flux pairs: HOCO(14), CO2(13); O2(2), HO2(9); +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 467 + duplicate: true + rate-constant: {A: 4.6e+12, b: 0.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #467; RMG #4265 + Library reaction: NOx2018 +- equation: OH(6) + HOCO(14) <=> H2O(8) + CO2(13) # Reaction 468 + duplicate: true + rate-constant: {A: 9.5e+06, b: 2.0, Ea: -0.089} + note: |- + Reaction index: Chemkin #468; RMG #4265 + Library reaction: NOx2018 +- equation: O(7) + HCO(16) <=> HOCO(14) # Reaction 469 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [8.946, 1.483, -0.01036, -4.765e-03] + - [0.1064, 9.563e-04, 5.793e-04, 2.66e-04] + - [-0.03877, 1.774e-03, 1.065e-03, 4.807e-04] + - [3.891e-04, 4.4e-04, 2.643e-04, 1.195e-04] + - [7.06e-03, 4.109e-05, 2.534e-05, 1.201e-05] + - [4.236e-03, 3.975e-06, 2.701e-06, 1.486e-06] + note: |- + Reaction index: Chemkin #469; RMG #4835 + PDep reaction: PDepNetwork #72 + Flux pairs: O(7), HOCO(14); HCO(16), HOCO(14); +- equation: OCHO(65) <=> HOCO(14) # Reaction 470 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [2.952, 2.519, -0.1919, -0.03128] + - [4.137, 0.135, 0.03185, -9.005e-03] + - [-0.1756, 8.801e-03, 4.669e-03, 1.095e-03] + - [-0.06002, -2.908e-03, -4.198e-04, 5.214e-04] + - [-0.01562, -1.186e-03, -2.902e-04, 1.272e-04] + - [-2.972e-03, -5.309e-05, 2.007e-05, 4.172e-05] + note: |- + Reaction index: Chemkin #470; RMG #4904 + PDep reaction: PDepNetwork #7 + Flux pairs: OCHO(65), HOCO(14); +- equation: HOCO(14) + CH3(17) <=> CO2(13) + methane(1) # Reaction 471 + rate-constant: {A: 8.49e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #471; RMG #4915 + Template reaction: Disproportionation + Flux pairs: CH3(17), methane(1); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_4CNOS->C +- equation: HOCO(14) + CH2(18) <=> CO2(13) + CH3(17) # Reaction 472 + rate-constant: {A: 1.21e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #472; RMG #4916 + Template reaction: Disproportionation + Flux pairs: CH2(18), CH3(17); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_N-4CNOS-u1_1R!H->O_4CNOS->C +- equation: HCO(16) + HOCO(14) <=> CO2(13) + CH2O(15) # Reaction 473 + rate-constant: {A: 1.81e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #473; RMG #4919 + Template reaction: Disproportionation + Flux pairs: HCO(16), CH2O(15); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_N-5R!H->C +- equation: HOCO(14) + CH3OO(26) <=> CO2(13) + CH3OOH(33) # Reaction 474 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #474; RMG #4927 + Template reaction: Disproportionation + Flux pairs: CH3OO(26), CH3OOH(33); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: HOCO(14) + CH2OOH(34) <=> CO2(13) + CH3OOH(33) # Reaction 475 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #475; RMG #4928 + Template reaction: Disproportionation + Flux pairs: CH2OOH(34), CH3OOH(33); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: HOCO(14) + HCCO(51) <=> CO2(13) + CH2CO(27) # Reaction 479 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #479; RMG #5555 + Template reaction: Disproportionation + Flux pairs: HCCO(51), CH2CO(27); HOCO(14), CO2(13); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS_5R!H->C +- equation: OH(6) + CO(12) <=> OCHO(65) # Reaction 480 + type: Chebyshev + temperature-range: [500.0, 2000.0] + pressure-range: [0.099 atm, 98.692 atm] + data: + - [6.99, 1.044, -0.183, -0.03094] + - [1.924, 0.149, 0.03849, -7.434e-03] + - [-0.1723, 9.968e-03, 5.689e-03, 1.654e-03] + - [-0.06648, -2.929e-03, -3.079e-04, 6.334e-04] + - [-0.02443, -9.436e-04, -1.671e-04, 1.64e-04] + - [-8.037e-03, 1.694e-04, 1.191e-04, 6.265e-05] + note: |- + Reaction index: Chemkin #480; RMG #5980 + PDep reaction: PDepNetwork #63 + Flux pairs: OH(6), OCHO(65); CO(12), OCHO(65); diff --git a/tests/test_simulate_adapters/data/cantera_simulator_test/iteration_0/RMG/cantera/chem_annotated.yaml b/tests/test_simulate_adapters/data/cantera_simulator_test/iteration_0/RMG/cantera/chem_annotated.yaml new file mode 100644 index 00000000..bbac342b --- /dev/null +++ b/tests/test_simulate_adapters/data/cantera_simulator_test/iteration_0/RMG/cantera/chem_annotated.yaml @@ -0,0 +1,337 @@ +generator: ck2yaml +input-files: [chem_annotated.inp] +cantera-version: 2.6.0 +date: Fri, 19 Jan 2024 10:13:39 +0200 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [Ar, He, Ne, N2, H2(1), O2(2), H(3), OH(4), O(T)(5), HO2(6), + H2O(7), OO(9)] + kinetics: gas + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 18.0 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + note: 'Thermo library: primaryThermoLibrary' + note: Ar +- name: He + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + note: 'Thermo library: primaryThermoLibrary' + note: He +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + note: Ne +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + note: 'Thermo library: primaryThermoLibrary' + note: N2 +- name: H2(1) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1959.08, 5000.0] + data: + - [3.43536412, 2.12710353e-04, -2.78625043e-07, 3.40267167e-10, -7.76031998e-14, + -1031.35984, -3.90841732] + - [2.78816583, 5.87640942e-04, 1.59010417e-07, -5.52739026e-11, 4.34310984e-15, + -596.14427, 0.112732655] + note: 'Thermo library: primaryThermoLibrary' + note: H2(1) +- name: O2(2) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1074.56, 5000.0] + data: + - [3.53732181, -1.2157093e-03, 5.31617826e-06, -4.89443424e-09, 1.45845042e-12, + -1038.58846, 4.68368406] + - [3.15382425, 1.67803802e-03, -7.69971022e-07, 1.51274714e-10, -1.08781801e-14, + -1040.81878, 6.16753884] + note: 'Thermo library: primaryThermoLibrary' + note: O2(2) +- name: H(3) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 3459.6, 5000.0] + data: + - [2.5, 9.24384602e-15, -1.36779837e-17, 6.66184769e-21, -1.00106912e-24, + 2.54742178e+04, -0.444972896] + - [2.49999999, 9.20455546e-12, -3.58608293e-15, 6.15198922e-19, -3.92041801e-23, + 2.54742178e+04, -0.444972842] + note: 'Thermo library: primaryThermoLibrary' + note: H(3) +- name: OH(4) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1145.75, 5000.0] + data: + - [3.51456768, 2.92814373e-05, -5.32176582e-07, 1.01950588e-09, -3.85951152e-13, + 3414.25421, 2.10435015] + - [3.07194246, 6.04011411e-04, -1.39759127e-08, -2.13451563e-11, 2.48070095e-15, + 3579.38557, 4.577985] + note: 'Thermo library: primaryThermoLibrary' + note: OH(4) +- name: O(T)(5) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 3459.6, 5000.0] + data: + - [2.5, 9.24384602e-15, -1.36779837e-17, 6.66184769e-21, -1.00106912e-24, + 2.92302441e+04, 5.12616427] + - [2.49999999, 9.20455546e-12, -3.58608293e-15, 6.15198922e-19, -3.92041801e-23, + 2.92302441e+04, 5.12616433] + note: 'Thermo library: primaryThermoLibrary' + note: O(T)(5) +- name: HO2(6) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 932.13, 5000.0] + data: + - [4.04595233, -1.73474005e-03, 1.0376995e-05, -1.02207268e-08, 3.34930151e-12, + -986.754562, 4.6357865] + - [3.21021575, 3.67945961e-03, -1.27703899e-06, 2.1805082e-10, -1.46342588e-14, + -910.35919, 8.1830467] + note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + + radical(HOOJ)' + note: '[O]O(6)' +- name: H2O(7) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.24, 5000.0] + data: + - [4.0576361, -7.87938871e-04, 2.9087848e-06, -1.47520039e-09, 2.12847506e-13, + -3.02815866e+04, -0.311365027] + - [2.84324866, 2.75108838e-03, -7.8103312e-07, 1.07244016e-10, -5.79395308e-15, + -2.9958612e+04, 5.91043011] + note: 'Thermo library: primaryThermoLibrary' + note: H2O(7) +- name: OO(9) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 908.86, 5000.0] + data: + - [3.73136642, 3.3506043e-03, 9.35072698e-06, -1.52105192e-08, 6.41611128e-12, + -1.77211712e+04, 5.45907862] + - [5.41576461, 2.61012083e-03, -4.39915287e-07, 4.91143478e-11, -3.35235545e-15, + -1.83029432e+04, -4.02235599] + note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)' + note: OO(9) + +reactions: +- equation: H(3) + H(3) <=> H2(1) # Reaction 1 + rate-constant: {A: 5.45e+10, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #1; RMG #1 + Template reaction: R_Recombination + Flux pairs: H(3), H2(1); H(3), H2(1); + Matched reaction 56 H + H <=> H2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] + family: R_Recombination +- equation: O2(2) + H2(1) <=> H(3) + HO2(6) # Reaction 2 + rate-constant: {A: 2.9e+14, b: 0.0, Ea: 56.64} + note: |- + Reaction index: Chemkin #2; RMG #3 + Template reaction: H_Abstraction + Flux pairs: O2(2), HO2(6); H2(1), H(3); + Matched reaction 305 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training + This reaction matched rate rule [H2;O2b] + family: H_Abstraction +- equation: O2(2) + H(3) <=> HO2(6) # Reaction 3 + rate-constant: {A: 8.79e+10, b: 1.0, Ea: 0.45} + note: |- + Reaction index: Chemkin #3; RMG #5 + Template reaction: R_Recombination + Flux pairs: H(3), HO2(6); O2(2), HO2(6); + Matched reaction 104 O2 + H <=> HO2-2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] + family: R_Recombination +- equation: OH(4) + OH(4) <=> OO(9) # Reaction 4 + rate-constant: {A: 7.85e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #4; RMG #11 + Template reaction: R_Recombination + Flux pairs: OH(4), OO(9); OH(4), OO(9); + Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C] + family: R_Recombination +- equation: H(3) + OO(9) <=> HO2(6) + H2(1) # Reaction 5 + rate-constant: {A: 1.118496e+06, b: 1.661, Ea: 6.697} + note: |- + Reaction index: Chemkin #5; RMG #13 + Template reaction: H_Abstraction + Flux pairs: OO(9), HO2(6); H(3), H2(1); + Estimated using average of templates [O/H/NonDeO;H_rad] + [H2O2;Y_rad] for rate rule [H2O2;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H(3) + HO2(6) <=> OO(9) # Reaction 6 + rate-constant: {A: 5.25069e+09, b: 1.273, Ea: 0.0} + note: |- + Reaction index: Chemkin #6; RMG #15 + Template reaction: R_Recombination + Flux pairs: HO2(6), OO(9); H(3), OO(9); + BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O] + Euclidian distance = 0 + family: R_Recombination +- equation: HO2(6) + HO2(6) <=> O2(2) + OO(9) # Reaction 7 + rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3.275} + note: |- + Reaction index: Chemkin #7; RMG #19 + Template reaction: H_Abstraction + Flux pairs: HO2(6), OO(9); HO2(6), O2(2); + Matched reaction 404 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training + This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] + family: H_Abstraction +- equation: OH(4) + H2(1) <=> H(3) + H2O(7) # Reaction 8 + rate-constant: {A: 1.82e+09, b: 1.21, Ea: 20.07} + note: |- + Reaction index: Chemkin #8; RMG #4 + Template reaction: H_Abstraction + Flux pairs: OH(4), H2O(7); H2(1), H(3); + Matched reaction 311 H2 + OH <=> H2O_p + H_p in H_Abstraction/training + This reaction matched rate rule [H2;O_pri_rad] + family: H_Abstraction +- equation: H(3) + OH(4) <=> H2O(7) # Reaction 9 + rate-constant: {A: 1.62e+14, b: 0.0, Ea: 0.15} + note: |- + Reaction index: Chemkin #9; RMG #9 + Template reaction: R_Recombination + Flux pairs: OH(4), H2O(7); H(3), H2O(7); + Matched reaction 64 H + OH <=> H2O in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] + family: R_Recombination +- equation: O2(2) + H2O(7) <=> OH(4) + HO2(6) # Reaction 10 + rate-constant: {A: 9.3e+12, b: 0.0, Ea: 74.12} + note: |- + Reaction index: Chemkin #10; RMG #17 + Template reaction: H_Abstraction + Flux pairs: H2O(7), OH(4); O2(2), HO2(6); + Matched reaction 378 H2O + O2 <=> HO2_r12 + OH_p23 in H_Abstraction/training + This reaction matched rate rule [Orad_O_H;O_pri_rad] + family: H_Abstraction +- equation: OH(4) + OO(9) <=> HO2(6) + H2O(7) # Reaction 11 + rate-constant: {A: 4.994995e+05, b: 1.927, Ea: 6.325} + note: |- + Reaction index: Chemkin #11; RMG #21 + Template reaction: H_Abstraction + Flux pairs: OH(4), H2O(7); OO(9), HO2(6); + Estimated using average of templates [O/H/NonDeO;O_pri_rad] + [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(T)(5) + H(3) <=> OH(4) # Reaction 12 + duplicate: true + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #12; RMG #2 + Template reaction: Birad_R_Recombination + Flux pairs: H(3), OH(4); O(T)(5), OH(4); + Matched reaction 4 H + O <=> HO in Birad_R_Recombination/training + This reaction matched rate rule [H_rad;O_birad] + family: Birad_R_Recombination +- equation: O(T)(5) + HO2(6) <=> O2(2) + OH(4) # Reaction 13 + rate-constant: {A: 3.82063e+09, b: 0.685, Ea: 5.286} + note: |- + Reaction index: Chemkin #13; RMG #6 + Template reaction: H_Abstraction + Flux pairs: HO2(6), O2(2); O(T)(5), OH(4); + Estimated using average of templates [X_H;O_atom_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;O_atom_triplet] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: O(T)(5) + H2(1) <=> H(3) + OH(4) # Reaction 14 + rate-constant: {A: 3.4e+08, b: 1.5, Ea: 22.95} + note: |- + Reaction index: Chemkin #14; RMG #8 + Template reaction: H_Abstraction + Flux pairs: H2(1), H(3); O(T)(5), OH(4); + Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training + This reaction matched rate rule [OH_rad_H;H_rad] + family: H_Abstraction +- equation: O(T)(5) + H2O(7) <=> OH(4) + OH(4) # Reaction 15 + rate-constant: {A: 5.26e+09, b: 1.2, Ea: 17.83} + note: |- + Reaction index: Chemkin #15; RMG #10 + Template reaction: H_Abstraction + Flux pairs: H2O(7), OH(4); O(T)(5), OH(4); + Matched reaction 379 H2O + O_rad <=> HO + OH_p23 in H_Abstraction/training + This reaction matched rate rule [OH_rad_H;O_pri_rad] + family: H_Abstraction +- equation: O(T)(5) + OH(4) <=> HO2(6) # Reaction 16 + rate-constant: {A: 1.548026e+07, b: 1.88, Ea: 1.235} + note: |- + Reaction index: Chemkin #16; RMG #12 + Template reaction: Birad_R_Recombination + Flux pairs: OH(4), HO2(6); O(T)(5), HO2(6); + Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] + Euclidian distance = 1.0 + family: Birad_R_Recombination +- equation: O(T)(5) + OO(9) <=> OH(4) + HO2(6) # Reaction 17 + rate-constant: {A: 1.74e+13, b: 0.0, Ea: 4.75} + note: |- + Reaction index: Chemkin #17; RMG #16 + Template reaction: H_Abstraction + Flux pairs: OO(9), HO2(6); O(T)(5), OH(4); + Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [H2O2;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(T)(5) + H(3) <=> OH(4) # Reaction 18 + duplicate: true + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #18; RMG #23 + Template reaction: Birad_R_Recombination + Flux pairs: O(T)(5), OH(4); H(3), OH(4); + Matched reaction 4 H + O <=> HO in Birad_R_Recombination/training + This reaction matched rate rule [H_rad;O_birad] + family: Birad_R_Recombination diff --git a/tests/test_simulate_adapters/test_cantera_IDT.py b/tests/test_simulate_adapters/test_cantera_IDT.py new file mode 100644 index 00000000..80da8d59 --- /dev/null +++ b/tests/test_simulate_adapters/test_cantera_IDT.py @@ -0,0 +1,594 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +t3 tests test_cantera_IDT module +""" + +import os +import shutil + +import cantera as ct + +from arc.common import almost_equal_lists, read_yaml_file + +from t3.common import SIMULATE_TEST_DATA_BASE_PATH, TEST_DATA_BASE_PATH +from tests.common import almost_equal, run_minimal +from t3.simulate.cantera_IDT import (CanteraIDT, DELTA_H, DELTA_K, calculate_arrhenius_rate_coefficient, + calculate_troe_rate_coefficient, calculate_chebyshev_rate_coefficient, + calculate_plog_rate_coefficient, get_Ea_units, get_h298, get_pressure_from_cantera, + get_t_and_p_lists, get_top_sa_coefficients, perturb_enthalpy, + perturb_reaction_rate_coefficient, plot_idt_vs_temperature) +from t3.utils.fix_cantera import fix_cantera + + +TEST_DIR = os.path.join(SIMULATE_TEST_DATA_BASE_PATH, 'cantera_simulator_test') +TEST_DIR_IDT = os.path.join(SIMULATE_TEST_DATA_BASE_PATH, 'cantera_idt_test') + + +def test_determine_radical_label(): + """ + Test the `determine_radical_label()` method. + """ + t3 = run_minimal(project_directory=TEST_DIR) + t3.set_paths() + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + label = ct_adapter.determine_radical_label() + assert label == 'OH(4)' + + +def test_get_cantera_species_label(): + """ + Test the `get_cantera_species_label()` method. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 2 # CH4 model + t3.set_paths() + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.get_cantera_species_label('methane') == 'methane(1)' + assert ct_adapter.get_cantera_species_label('O2') == 'O2(2)' + assert ct_adapter.get_cantera_species_label('OH') == 'OH(6)' + assert ct_adapter.get_cantera_species_label('CH3CH2OO') == 'CH3CH2OO(40)' + + +def test_get_t_and_p_lists(): + """ + Test the `get_t_and_p_lists()` method. + """ + t3 = run_minimal(project_directory=TEST_DIR) + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': 1000, + 'P': 1e0, + 'termination_conversion': {'ethane': 0.2}, + 'termination_time': [5, 's'], + 'termination_rate_ratio': 0.01, + 'conditions_per_iteration': 12}, + {'type': 'gas batch constant T P', + 'T': [800, 1750], + 'P': [1, 100], + 'termination_conversion': {'ethane': 0.2}, + 'termination_time': [5, 's'], + 'termination_rate_ratio': 0.01, + 'conditions_per_iteration': 12}, + ] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + T_list, P_list = get_t_and_p_lists(ct_adapter.rmg['reactors'][0]) + assert T_list == [1000.0] + assert P_list == [1.0] + T_list, P_list = get_t_and_p_lists(ct_adapter.rmg['reactors'][1]) + assert almost_equal_lists(T_list, [800.0, 818.51, 837.91, 858.24, 879.58, 902.01, 925.62, 950.495, 976.74, 1004.48, + 1033.85, 1064.98, 1098.04, 1133.22, 1170.73, 1210.81, 1253.73, 1299.81, 1349.40, + 1402.92, 1460.87, 1523.81, 1592.42, 1667.49, 1750.00], rtol=0.001, atol=0.1) + assert P_list == [1.0, 10.0, 100.0] + + +def test_simulate_seiser(): + """ + Test the ``simulate()`` method for computing IDT using the Seiser model. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 1 # Seiser model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': 1000, 'P': 1, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'nc7h16', 'smiles': 'CCCCCCC', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0]}, + {'label': 'o2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'n2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.reactor_idt_dict is None + ct_adapter.simulate() + assert almost_equal(ct_adapter.reactor_idt_dict[0][1.0][1.0][1000.0], 0.0328465) + os.remove(t3.paths['SA IDT dict']) if os.path.exists(t3.paths['SA IDT dict']) else None + os.remove(t3.paths['SA IDT dict top X']) if os.path.exists(t3.paths['SA IDT dict top X']) else None + + +def test_simulate_rmg_ammonia(): + """ + Test the ``simulate()`` method for computing IDT for NH3. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 0 # NH3 model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': [1500, 1600], 'P': [1, 100], + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'NH3', 'smiles': 'N', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [0.5, 1.0]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.reactor_idt_dict is None + ct_adapter.simulate() + assert list(ct_adapter.reactor_idt_dict[0].keys()) == [0.5, 1.0] + assert list(ct_adapter.reactor_idt_dict[0][0.5].keys()) == [1.0, 10.0, 100.0] + assert almost_equal_lists(ct_adapter.reactor_idt_dict[0][0.5][10.0].keys(), [1500.0, 1510.49, 1521.13, 1531.91, 1542.86, + 1553.96, 1565.22, 1576.64, 1588.24, 1600.0], + rtol=0.001, atol=0.1) + assert abs(ct_adapter.reactor_idt_dict[0][0.5][10.0][1600.0] - 0.000182883) < 1e-7 + for val in ct_adapter.reactor_idt_dict[0][0.5][10.0].values(): + assert val is not None + + +def test_simulate_rmg_methane(): + """ + Test the ``simulate()`` method for computing IDT for CH4. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 2 # CH4 model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': [1000, 1200], 'P': 10, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'methane', 'smiles': 'C', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.reactor_idt_dict is None + ct_adapter.simulate() + assert list(ct_adapter.reactor_idt_dict[0].keys()) == [1.0] + assert list(ct_adapter.reactor_idt_dict[0][1.0].keys()) == [10.0] + assert almost_equal_lists(ct_adapter.reactor_idt_dict[0][1.0][10.0].keys(), + [1000.0, 1008.85, 1017.86, 1027.03, 1036.36, 1045.87, 1055.56, 1065.42, 1075.47, + 1085.71, 1096.15, 1106.80, 1117.65, 1128.71, 1140.0, 1151.52, 1163.27, 1175.26, + 1187.5, 1200.0], rtol=0.001, atol=0.1) + for val in ct_adapter.reactor_idt_dict[0].values(): + assert val is not None + assert almost_equal(ct_adapter.reactor_idt_dict[0][1.0][10.0][1200.0], 0.00526738418) + + +def test_simulate_rmg_methane_reduced(): + """ + Test the ``simulate()`` method for computing IDT for the reduced CH4 model. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 4 # Reduced CH4 model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': [800, 2000], 'P': 10, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'methane', 'smiles': 'C', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.reactor_idt_dict is None + ct_adapter.simulate() + assert list(ct_adapter.reactor_idt_dict[0].keys()) == [1.0] + assert list(ct_adapter.reactor_idt_dict[0][1.0].keys()) == [10.0] + assert almost_equal_lists(ct_adapter.reactor_idt_dict[0][1.0][10.0].keys(), + [820.5128, 842.1052, 864.8648, 888.88888, 914.28571, 941.176470, 969.6969, 1000.0, + 1032.2580, 1066.66666, 1103.4482, 1142.85714, 1185.1851, 1230.76923, 1280.0, 1333.33333, + 1391.30434, 1454.54545, 1523.8095, 1600.0, 1684.2105, 1777.77777, 1882.3529, 2000.0], rtol=0.001, atol=0.1) + for val in ct_adapter.reactor_idt_dict[0].values(): + assert val is not None + assert almost_equal(ct_adapter.reactor_idt_dict[0][1.0][10.0][1600.0], 2.8396e-05) + + +def test_get_sa_coefficients(): + """ + Test the ``get_sa_coefficients()`` method. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 4 # A reduced CH4 model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': [800, 2000], 'P': 10, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'methane', 'smiles': 'C', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + sa_dict = ct_adapter.get_sa_coefficients() + assert len(sa_dict) == 2 + assert len(sa_dict['kinetics']) == 1 + assert almost_equal_lists(sa_dict['kinetics']['IDT'][0][1.0][10.0].keys(), + [820.5128, 842.1052, 864.8648, 888.88888, 914.28571, 941.176470, 969.6969, 1000.0, + 1032.2580, 1066.66666, 1103.4482, 1142.85714, 1185.1851, 1230.76923, 1280.0, 1333.33333, + 1391.30434, 1454.54545, 1523.8095, 1600.0, 1684.2105, 1777.77777, 1882.3529, 2000.0], rtol=0.001, atol=0.1) + assert almost_equal(sa_dict['kinetics']['IDT'][0][1.0][10.0][1000.0][68], -0.31029061953466325) + assert almost_equal(sa_dict['kinetics']['IDT'][0][1.0][10.0][1000.0][110], -0.2865901229666261) + assert almost_equal(sa_dict['kinetics']['IDT'][0][1.0][10.0][1000.0][77], 0.15626917713911037) + assert almost_equal_lists(sa_dict['thermo']['IDT'][0][1.0][10.0].keys(), + [820.5128, 842.1052, 864.8648, 888.88888, 914.28571, 941.176470, 969.6969, 1000.0, + 1032.2580, 1066.66666, 1103.4482, 1142.85714, 1185.1851, 1230.76923, 1280.0, 1333.33333, + 1391.30434, 1454.54545, 1523.8095, 1600.0, 1684.2105, 1777.77777, 1882.3529, 2000.0], rtol=0.001, atol=0.1) + assert almost_equal(sa_dict['thermo']['IDT'][0][1.0][10.0][1000.0][4], -0.16204949148906997) + assert almost_equal(sa_dict['thermo']['IDT'][0][1.0][10.0][1000.0][11], 0.14341172469660043) + assert almost_equal(sa_dict['thermo']['IDT'][0][1.0][10.0][1000.0][12], 0.0012104558725444484) + assert os.path.isfile(t3.paths['SA IDT dict']) + assert os.path.isfile(t3.paths['SA IDT dict top X']) + os.remove(t3.paths['SA IDT dict']) if os.path.exists(t3.paths['SA IDT dict']) else None + os.remove(t3.paths['SA IDT dict top X']) if os.path.exists(t3.paths['SA IDT dict top X']) else None + + +def test_simulate_rmg_heptane(): + """ + Test the ``simulate()`` method for computing IDT for and RMG heptane model. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 3 # C7H16 model + t3.set_paths() + fix_cantera(model_path=t3.paths['cantera annotated']) + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': 1500, 'P': 10, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'n-heptane', 'smiles': 'CCCCCCC', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0, 2.0]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + assert ct_adapter.reactor_idt_dict is None + ct_adapter.simulate() + assert almost_equal(ct_adapter.reactor_idt_dict[0][1.0][10.0][1500.0], 8.8617387e-08) + assert almost_equal(ct_adapter.reactor_idt_dict[0][2.0][10.0][1500.0], 1.6509341e-07) + + +def test_get_concentration_combinations(): + """ + Test the ``get_concentration_combinations()`` method. + """ + t3 = run_minimal(project_directory=TEST_DIR_IDT) + t3.iteration = 1 # Seiser test model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': 1000, 'P': 1, + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'nc7h16', 'smiles': 'CCCCCCC', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [1.0]}, + {'label': 'o2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'n2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + equivalence_ratios, concentration_combinations = ct_adapter.get_concentration_combinations() + assert equivalence_ratios == [1.0] + assert concentration_combinations == [{'nc7h16': 1.0, 'o2': 11.0, 'n2': 41.36}] + + t3.iteration = 0 # NH3 model + t3.set_paths() + t3.rmg['reactors'] = [{'type': 'gas batch constant T P', + 'T': [800, 1750], 'P': [1, 100], + 'termination_rate_ratio': 0.01}, + ] + t3.rmg['species'] = [{'label': 'NH3', 'smiles': 'N', 'concentration': 0, 'role': 'fuel', + 'equivalence_ratios': [0.5, 1.0, 1.5]}, + {'label': 'O2', 'smiles': '[O][O]', 'concentration': 0, 'role': 'oxygen'}, + {'label': 'N2', 'smiles': 'N#N', 'concentration': 0, 'role': 'nitrogen'}] + ct_adapter = CanteraIDT(t3=t3.t3, + rmg=t3.rmg, + paths=t3.paths, + logger=t3.logger, + atol=t3.rmg['model']['atol'], + rtol=t3.rmg['model']['rtol'], + ) + equivalence_ratios, concentration_combinations = ct_adapter.get_concentration_combinations() + assert equivalence_ratios == [0.5, 1.0, 1.5] + assert concentration_combinations == [{'NH3(1)': 1, 'O2(3)': 0.375, 'N2(2)': 1.41}, + {'NH3(1)': 1, 'O2(3)': 0.75, 'N2(2)': 2.82}, + {'NH3(1)': 1, 'O2(3)': 1.125, 'N2(2)': 4.2299999999999995}] + + +def test_perturb_enthalpy(): + """ + Test the ``perturb_enthalpy()`` method. + """ + model_path = os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4.yaml') + perturbed_model_path = os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4_perturbed.yaml') + model = ct.Solution(model_path) + assert almost_equal(model.species('N2(2)').thermo.h(298), -0.0405687) + assert almost_equal(model.species('N2(2)').thermo.s(298), 191501.4639) + assert almost_equal(model.species('N2(2)').thermo.cp(298), 29083.8382) + success = perturb_enthalpy(original_path=model_path, perturbed_path=perturbed_model_path, species_index=3) + assert success is True + perturbed_model = ct.Solution(perturbed_model_path) + assert almost_equal(perturbed_model.species('N2(2)').thermo.h(298), 99999.959431) + assert almost_equal(perturbed_model.species('N2(2)').thermo.s(298), 191501.4639) + assert almost_equal(perturbed_model.species('N2(2)').thermo.cp(298), 29083.8382) + assert almost_equal(perturbed_model.species("N2(2)").thermo.h(298) - model.species("N2(2)").thermo.h(298), 1e5) + assert almost_equal(perturbed_model.species("N2(2)").thermo.h(2000) - model.species("N2(2)").thermo.h(2000), 1e5) + assert almost_equal(perturbed_model.species("N2(2)").thermo.s(298) - model.species("N2(2)").thermo.s(298), 0.0) + assert almost_equal(perturbed_model.species("N2(2)").thermo.s(2000) - model.species("N2(2)").thermo.s(2000), 0.0) + assert almost_equal(perturbed_model.species("N2(2)").thermo.cp(298) - model.species("N2(2)").thermo.cp(298), 0.0) + assert almost_equal(perturbed_model.species("N2(2)").thermo.cp(2000) - model.species("N2(2)").thermo.cp(2000), 0.0) + + original, modified = 87426041.87140828, 87526041.8714083 + assert almost_equal(model.species('H4N2(1)').thermo.h(0.1), original) + success = perturb_enthalpy(original_path=model_path, perturbed_path=perturbed_model_path, species_index=2) + assert success is True + perturbed_model = ct.Solution(perturbed_model_path) + assert almost_equal(perturbed_model.species('H4N2(1)').thermo.h(0.1), modified) + assert almost_equal(modified - original, DELTA_H * 1e6) # this is 0.1 kJ/mol in J/kmol units + os.remove(perturbed_model_path) if os.path.exists(perturbed_model_path) else None + + +def test_perturb_reaction_rate_coefficient(): + """ + Test the ``perturb_reaction_rate_coefficient()`` method. + """ + model_path = os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4.yaml') + perturbed_model_path = os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4_perturbed.yaml') + original_model = ct.Solution(model_path) + + # Test Simple Arrhenius + reaction_index = 1 + original_A = original_model.reaction(reaction_index).rate.pre_exponential_factor + success = perturb_reaction_rate_coefficient(model_path, perturbed_model_path, reaction_index) + assert success is True + perturbed_model = ct.Solution(perturbed_model_path) + perturbed_A = perturbed_model.reaction(reaction_index).rate.pre_exponential_factor + assert almost_equal(perturbed_A, original_A * (1 + DELTA_K)) + + # Test Falloff reaction + reaction_index = 2 + original_low_A = original_model.reaction(reaction_index).low_rate.pre_exponential_factor + original_high_A = original_model.reaction(reaction_index).high_rate.pre_exponential_factor + success = perturb_reaction_rate_coefficient(model_path, perturbed_model_path, reaction_index) + assert success is True + perturbed_model = ct.Solution(perturbed_model_path) + perturbed_low_A = perturbed_model.reaction(reaction_index).low_rate.pre_exponential_factor + perturbed_high_A = perturbed_model.reaction(reaction_index).high_rate.pre_exponential_factor + assert almost_equal(perturbed_low_A, original_low_A * (1 + DELTA_K)) + assert almost_equal(perturbed_high_A, original_high_A * (1 + DELTA_K)) + + # Test Pressure-Dependent Arrhenius + reaction_index = 5 + original_rates = [rc[1].pre_exponential_factor for rc in original_model.reaction(reaction_index).rates] + success = perturb_reaction_rate_coefficient(model_path, perturbed_model_path, reaction_index) + assert success is True + perturbed_model = ct.Solution(perturbed_model_path) + perturbed_rates = [rc[1].pre_exponential_factor for rc in perturbed_model.reaction(reaction_index).rates] + for original_A, perturbed_A in zip(original_rates, perturbed_rates): + assert almost_equal(perturbed_A, original_A * (1 + DELTA_K)) + + os.remove(perturbed_model_path) if os.path.exists(perturbed_model_path) else None + + +def test_get_h298(): + """Test the ``get_h298()`` function.""" + model = ct.Solution(os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4.yaml')) + assert almost_equal(get_h298(model, 2), 97.5703) # N2H4 + assert almost_equal(get_h298(model, 3), 0.0) # N2 + assert almost_equal(get_h298(model, 4), 217.98615) # H + + +def test_get_Ea_units(): + """ + Test the ``get_Ea_units()`` method. + """ + assert get_Ea_units(os.path.join(TEST_DATA_BASE_PATH, 'models', 'N2H4.yaml')) == 'kcal/mol' + assert get_Ea_units(os.path.join(TEST_DATA_BASE_PATH, 'models', 'eA_units.yaml')) == 'J/mol' + + +def test_get_pressure_from_cantera(): + """ + Test the ``get_pressure_from_cantera()`` method. + """ + assert get_pressure_from_cantera('1 bar') == 1.0 + assert get_pressure_from_cantera('3 atm') == 3 * 1.01325 + assert get_pressure_from_cantera('100 Pa') == 1e-3 + + +def test_calculate_arrhenius_rate_coefficient(): + """ + Test the ``calculate_arrhenius_rate()`` function. + """ + assert almost_equal(calculate_arrhenius_rate_coefficient( + A=1e12, n=0.5, Ea=30, T=1000, Ea_units='cal/mol') / 3.11e+13, 1.0, places=2) + assert almost_equal(calculate_arrhenius_rate_coefficient( + A=1e12, n=0.5, Ea=30, T=1000, Ea_units='kcal/mol') / 8.78e+06, 1.0, places=2) + assert almost_equal(calculate_arrhenius_rate_coefficient( + A=1e12, n=0.5, Ea=8.2, T=1000, Ea_units='kJ/mol') / 1.18e+13, 1.0, places=2) + assert almost_equal(calculate_arrhenius_rate_coefficient( + A=1e12, n=0.5, Ea=8200, T=1000, Ea_units='J/mol') / 1.18e+13, 1.0, places=2) + + +def test_calculate_troe_rate_coefficient(): + """ + Test the ``calculate_troe_rate()`` function. + """ + reaction_data = {'equation': 'NH2(5) + NH2(5) (+M) <=> H4N2(1) (+M)', + 'type': 'falloff', + 'low-P-rate-constant': {'A': 1.6e+34, 'b': -5.49, 'Ea': 1.987}, + 'high-P-rate-constant': {'A': 5.6e+14, 'b': -0.414, 'Ea': 0.066}, + 'Troe': {'A': 0.31, 'T3': 1.0e-30, 'T1': 1.0e+30}, + 'efficiencies': {'N2(2)': 1.0, 'Ar': 0.5, 'ammonia(9)': 2.93}} + assert almost_equal(calculate_troe_rate_coefficient(reaction_data=reaction_data, T=1000, P=0.1, Ea_units='cal/mol') / 3.69e+11, 1.0, places=2) + assert almost_equal(calculate_troe_rate_coefficient(reaction_data=reaction_data, T=1000, P=100, Ea_units='cal/mol') / 1.72e+13, 1.0, places=2) + reaction_data = {'equation': 'H4N2(1) (+M) <=> H(3) + H3N2(6) (+M)', + 'type': 'falloff', + 'low-P-rate-constant': {'A': 1.95e+47, 'b': -8.5, 'Ea': 82.384}, + 'high-P-rate-constant': {'A': 5.69e+14, 'b': -0.28, 'Ea': 81.034}} + assert almost_equal(calculate_troe_rate_coefficient(reaction_data=reaction_data, T=1000, P=0.1, Ea_units='cal/mol') / 7.81e+13, 1.0, places=2) + assert almost_equal(calculate_troe_rate_coefficient(reaction_data=reaction_data, T=1000, P=100, Ea_units='cal/mol') / 7.90e+13, 1.0, places=2) + + +def test_calculate_plog_rate_coefficient(): + """ + Test the ``calculate_plog_rate()`` function. + """ + reaction_data = {'equation': 'NH2(5) + NH2(5) <=> H(3) + H3N2(6)', + 'type': 'pressure-dependent-Arrhenius', + 'rate-constants': [{'P': '0.1 atm', 'A': 9.2e+11, 'b': -0.01, 'Ea': 10.014}, + {'P': '1.0 atm', 'A': 1.2e+12, 'b': -0.03, 'Ea': 10.084}, + {'P': '10.0 atm', 'A': 4.7e+12, 'b': -0.2, 'Ea': 10.62}]} + assert almost_equal(calculate_plog_rate_coefficient(reaction_data=reaction_data, T=1000, P=0.5, Ea_units='cal/mol') / 9.33e+11, 1.0, places=2) + assert almost_equal(calculate_plog_rate_coefficient(reaction_data=reaction_data, T=1000, P=7.5, Ea_units='cal/mol') / 1.15e+12, 1.0, places=2) + + +def test_calculate_chebyshev_rate_coefficient(): + """ + Test the ``calculate_chebyshev_rate()`` function. + """ + reaction_data = {'equation': 'N2H3 <=> N2H2 + H', + 'type': 'Chebyshev', + 'temperature-range': [300.0, 3000.0], + 'pressure-range': ['0.01 bar', '100 bar'], + 'data': [[-6.40114, 0.924384, -0.148344, 0.00833621], + [14.5099, 0.809594, 0.0374586, -0.0271928], + [-0.620903, 0.192692, 0.0680562, 0.00277832], + [-0.312241, 0.0135261, 0.0200691, 0.00804536], + [-0.133503, -0.0148586, -0.000903153, 0.00233355], + [-0.0440289, -0.012249, -0.00402369, -0.000514046]]} + assert almost_equal(calculate_chebyshev_rate_coefficient(reaction_data=reaction_data, T=1000, P=100) / 2.48e+03, 1.0, places=2) + assert almost_equal(calculate_chebyshev_rate_coefficient(reaction_data=reaction_data, T=1500, P=0.5) / 8.19e+04, 1.0, places=2) + assert almost_equal(calculate_chebyshev_rate_coefficient(reaction_data=reaction_data, T=1000, P=20) / 1.49e+03, 1.0, places=2) + assert almost_equal(calculate_chebyshev_rate_coefficient(reaction_data=reaction_data, T=2000, P=10) / 1.26e+07, 1.0, places=2) + + +def test_get_top_sa_coefficients(): + """Test the get_top_sa_coefficients() function""" + data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt.yaml') + top_sa_dict = get_top_sa_coefficients(idt_sa_dict=read_yaml_file(data_path), + top_species=10, + top_reactions=10) + assert top_sa_dict['kinetics']['IDT'][0][1.0][10.0][1000.0] == {13: 0.3205566319720274, + 14: -0.22644432990213972, + 45: -0.2211180397468687, + 46: -0.24633871316234654, + 47: 0.2964208373351383, + 51: -0.11147805613602418, + 67: 0.22325779078467647, + 68: -0.31029061953466325, + 77: 0.15626917713911037, + 110: -0.2865901229666261} + assert top_sa_dict['kinetics']['IDT'][0][1.0][10.0][1280.0] == {14: 0.15935729904061308, + 44: -0.12459281014675062, + 47: -0.6053434095960982, + 51: -0.44917550899211955, + 53: -0.24370751128422777, + 64: -0.21607974243243627, + 67: -0.20653334574996596, + 75: -0.21197372330142064, + 77: -0.20221059540821848, + 81: -0.21607829777848703} + assert top_sa_dict['thermo']['IDT'][0][1.0][10.0][1600.0] == {3: 0.021847208262576294, + 4: -0.01674391971202145, + 5: 0.00706845583932834, + 6: -0.007669745192204748, + 9: 0.002504932522953768, + 11: 0.01786371289736624, + 18: -0.05249629811869966, + 19: 0.03296233019706528, + 20: 0.0022711498018319824, + 21: -0.005124399631177829} + assert top_sa_dict['thermo']['IDT'][0][1.0][10.0][2000.0] == {3: 0.0056417741975125545, + 4: -0.006821261336671581, + 5: 0.01210001530866201, + 6: -0.003575609137733701, + 10: 0.0012149600916090855, + 11: 0.003058814430615631, + 18: -0.027582072400766624, + 19: 0.01896165943937473, + 24: -0.001310798627769729, + 27: -0.0008972909873407294} + + +def teardown_module(): + """ + A method that is run after all unit tests in this class. + Delete all project directories created during these unit tests + """ + for test_dir_path in [TEST_DIR, TEST_DIR_IDT]: + log_archive = os.path.join(test_dir_path, 'log_archive') + dirs = [log_archive] + for dir_ in dirs: + if os.path.isdir(dir_): + shutil.rmtree(dir_, ignore_errors=True) + files = [os.path.join(test_dir_path, 't3.log')] + for file in files: + if os.path.isfile(file): + os.remove(file) + for iteration in [0, 1, 2, 3, 4, 5]: + figs_path = os.path.join(test_dir_path, f'iteration_{iteration}', 'Figures') + if os.path.isdir(figs_path): + shutil.rmtree(figs_path, ignore_errors=True) From 9e0c6c12fea5972600c52d9d12a495d8c0ecb0c7 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 20 Jan 2024 20:09:50 +0200 Subject: [PATCH 14/40] Removed get_idt_by_T from adapter.py and from the RMG adapter --- t3/simulate/adapter.py | 12 ------------ t3/simulate/rmg_constantTP.py | 15 --------------- 2 files changed, 27 deletions(-) diff --git a/t3/simulate/adapter.py b/t3/simulate/adapter.py index bd3fda02..fd0949e9 100755 --- a/t3/simulate/adapter.py +++ b/t3/simulate/adapter.py @@ -35,15 +35,3 @@ def get_sa_coefficients(self): sa_dict (dict): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py """ pass - - @abstractmethod - def get_idt_by_T(self): - """ - Finds the ignition point by approximating dT/dt as a first order forward difference - and then finds the point of maximum slope. - - Returns: - idt_dict (dict): Dictionary whose keys include 'idt' and 'idt_index' and whose values are lists of - the ignition delay time in seconds and index at which idt occurs respectively. - """ - pass diff --git a/t3/simulate/rmg_constantTP.py b/t3/simulate/rmg_constantTP.py index 0c187c59..8c300234 100755 --- a/t3/simulate/rmg_constantTP.py +++ b/t3/simulate/rmg_constantTP.py @@ -267,21 +267,6 @@ def get_sa_coefficients(self) -> Optional[dict]: sa_dict[sa_type][observable_label][parameter] = df[header].values return sa_dict - def get_idt_by_T(self) -> dict: - """ - Finds the ignition point by approximating dT/dt as a first order forward difference and then finds - the point of maximum slope. However, the RMG reactors only simulate at constant T, so this implementation - only returns a dictionary whose values are empty lists. - - Returns: - idt_dict (dict): Dictionary whose keys include 'idt' and 'idt_index' and whose values are lists of - the ignition delay time in seconds and index at which idt occurs respectively. - """ - idt_dict = {'idt': list(), - 'idt_index': list(), - } - return idt_dict - def generate_rmg_reactors_for_simulation(self) -> dict: """ Turn all RMG ranged reactors into individual reactors with specific species concentrations, From 65429b8ed61ac5055be6a56d13daee24bfdf3586 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 22 Jan 2024 09:49:27 +0200 Subject: [PATCH 15/40] Compute IDT SA in main T3 loop Save sa_dict Added paths to main --- t3/main.py | 148 +++++++++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 131 insertions(+), 17 deletions(-) diff --git a/t3/main.py b/t3/main.py index fa81e86c..45ad30c5 100755 --- a/t3/main.py +++ b/t3/main.py @@ -158,7 +158,7 @@ def __init__(self, clean_dir: bool = False, ): - self.sa_dict = None + self.sa_dict, self.sa_dict_idt = None, None self.sa_observables = list() self.t0 = datetime.datetime.now() # initialize the timer as datetime object @@ -300,21 +300,41 @@ def execute(self): for species in self.rmg['species']: if species['observable'] or species['SA_observable']: self.sa_observables.append(species['label']) - - simulate_adapter = simulate_factory(simulate_method=self.t3['sensitivity']['adapter'], - t3=self.t3, - rmg=self.rmg, - paths=self.paths, - logger=self.logger, - atol=self.rmg['model']['atol'], - rtol=self.rmg['model']['rtol'], - observable_list=self.sa_observables, - sa_atol=self.t3['sensitivity']['atol'], - sa_rtol=self.t3['sensitivity']['rtol'], - global_observables=None, - ) - simulate_adapter.simulate() - self.sa_dict = simulate_adapter.get_sa_coefficients() + if self.sa_observables: + simulate_adapter = simulate_factory(simulate_method=self.t3['sensitivity']['adapter'], + t3=self.t3, + rmg=self.rmg, + paths=self.paths, + logger=self.logger, + atol=self.rmg['model']['atol'], + rtol=self.rmg['model']['rtol'], + observable_list=self.sa_observables, + sa_atol=self.t3['sensitivity']['atol'], + sa_rtol=self.t3['sensitivity']['rtol'], + ) + simulate_adapter.simulate() + self.sa_dict = simulate_adapter.get_sa_coefficients( + top_SA_species=self.t3['sensitivity']['top_SA_species'], + top_SA_reactions=self.t3['sensitivity']['top_SA_reactions'], + max_workers=self.t3['sensitivity']['max_workers'], + save_yaml=True) + if self.t3['sensitivity']['global_observables'].lower() == 'idt': + simulate_adapter = simulate_factory(simulate_method='CanteraIDT', + t3=self.t3, + rmg=self.rmg, + paths=self.paths, + logger=self.logger, + atol=self.rmg['model']['atol'], + rtol=self.rmg['model']['rtol'], + sa_atol=self.t3['sensitivity']['atol'], + sa_rtol=self.t3['sensitivity']['rtol'], + ) + simulate_adapter.simulate() + self.sa_dict_idt = simulate_adapter.get_sa_coefficients( + top_SA_species=self.t3['sensitivity']['top_SA_species'], + top_SA_reactions=self.t3['sensitivity']['top_SA_reactions'], + max_workers=self.t3['sensitivity']['max_workers'], + save_yaml=True) additional_calcs_required = self.determine_species_and_reactions_to_calculate() @@ -375,9 +395,13 @@ def set_paths(self, 'cantera annotated': os.path.join(iteration_path, 'RMG', 'cantera', 'chem_annotated.yaml'), 'chem annotated': os.path.join(iteration_path, 'RMG', 'chemkin', 'chem_annotated.inp'), 'species dict': os.path.join(iteration_path, 'RMG', 'chemkin', 'species_dictionary.txt'), + 'figs': os.path.join(iteration_path, 'Figures'), 'SA': os.path.join(iteration_path, 'SA'), 'SA solver': os.path.join(iteration_path, 'SA', 'solver'), 'SA input': os.path.join(iteration_path, 'SA', 'input.py'), + 'SA dict': os.path.join(iteration_path, 'SA', 'sa.yaml'), + 'SA IDT dict': os.path.join(iteration_path, 'SA', 'sa_idt.yaml'), + 'SA IDT dict top X': os.path.join(iteration_path, 'SA', 'sa_idt_top_x.yaml'), 'PDep SA': os.path.join(iteration_path, 'PDep_SA'), 'ARC': os.path.join(iteration_path, 'ARC'), 'ARC input': os.path.join(iteration_path, 'ARC', 'input.yml'), @@ -674,6 +698,7 @@ def determine_species_and_reactions_to_calculate(self) -> bool: bool: Whether additional calculations are required. """ species_keys, reaction_keys, coll_vio_spc_keys, coll_vio_rxn_keys = list(), list(), list(), list() + rxn_idt_keys = None self.rmg_species, self.rmg_reactions = self.load_species_and_reactions_from_chemkin_file() self.logger.info(f'This RMG model has {len(self.rmg_species)} species ' @@ -709,6 +734,9 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 1.2. SA if sa_observables_exist: species_keys.extend(self.determine_species_based_on_sa()) + if self.t3['sensitivity']['global_observables'].lower() == 'idt': + species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() + species_keys.extend(species_idt_keys) # 1.3. collision violators if self.t3['options']['collision_violators_thermo']: species_keys.extend(coll_vio_spc_keys) @@ -717,6 +745,10 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 2.1. SA if sa_observables_exist: reaction_keys.extend(self.determine_reactions_based_on_sa()) + if self.t3['sensitivity']['global_observables'].lower() == 'idt': + if rxn_idt_keys is None: + species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() + reaction_keys.extend(rxn_idt_keys) # 2.2. collision violators if self.t3['options']['collision_violators_rates']: reaction_keys.extend(coll_vio_rxn_keys) @@ -795,6 +827,58 @@ def determine_species_based_on_sa(self) -> List[int]: return species_keys + def determine_params_based_on_sa_idt(self) -> Tuple[List[int], List[int]]: + """ + Determine species or reactions to calculate based on sensitivity analysis of IDT. + + Returns: + List[int]: Entries are T3 species indices of species determined to be calculated based on IDT SA. + """ + visited_species, species_keys = list(), list() + visited_rxns, rxn_keys = list(), list() + if self.sa_dict_idt is None: + self.logger.error(f"T3's sa_dict_idt was None. Please check that the input file contains a proper " + f"'sensitivity' block, that 'IDT' was defined in the global_observables list, " + f"and/or that SA was run successfully.\n" + f"Not performing refinement based on IDT sensitivity analysis!") + return species_keys, rxn_keys + for token in ['thermo', 'kinetics']: + for r, reactor_idt_data in self.sa_dict_idt[token]['IDT'].items(): + for phi, phi_data in reactor_idt_data.items(): + for p, p_data in phi_data.items(): + for t, idt_data in p_data.items(): + for index, sa in idt_data.items(): + if token == 'thermo': + if index not in visited_species: + visited_species.append(index) + species = self.get_species_by_index(index) + if self.species_requires_refinement(species=species): + reason = f'(i {self.iteration}) IDT is sensitive to this species.' + key = self.add_species(species=species, reasons=reason) + if key is not None: + species_keys.append(key) + elif token == 'kinetics': + if index not in visited_rxns: + visited_rxns.append(index) + reaction = self.get_reaction_by_index(index) + if self.reaction_requires_refinement(reaction): + reason = f'(i {self.iteration}) IDT is sensitive to this reaction.' + key = self.add_reaction(reaction=reaction, reasons=reason) + if key is not None: + rxn_keys.append(key) + for spc in reaction.reactants + reaction.products: + spc_index = self.get_species_key(spc) + if spc_index not in visited_species: + visited_species.append(spc_index) + if self.species_requires_refinement(species=spc): + reason = f'(i {self.iteration}) IDT is sensitive to a reaction ' \ + f'({reaction}) in which this species participates.' + key = self.add_species(species=spc, reasons=reason) + if key is not None: + species_keys.append(key) + return species_keys, rxn_keys + + def determine_reactions_based_on_sa(self) -> List[int]: """ Determine reaction rate coefficients to calculate based on sensitivity analysis. @@ -1161,6 +1245,21 @@ def get_species_key(self, return key return None + def get_species_by_index(self, index) -> Optional[Species]: + """ + Get a species object by its T3 index. + + Args: + index (int): The species index. + + Returns: + Optional[Species]: The species object if it exists, ``None`` if it does not. + """ + for key, species_dict in self.species.items(): + if key == index: + return species_dict['object'] + return None + def get_reaction_key(self, reaction: Optional[Reaction] = None, label: Optional[str] = None, @@ -1189,6 +1288,21 @@ def get_reaction_key(self, return key return None + def get_reaction_by_index(self, index) -> Optional[Reaction]: + """ + Get a reaction object by its T3 index. + + Args: + index (int): The reaction index. + + Returns: + Optional[Reaction]: The reaction object if it exists, ``None`` if it does not. + """ + for key, reaction_dict in self.reactions.items(): + if key == index: + return reaction_dict['object'] + return None + def load_species_and_reactions_from_chemkin_file(self) -> Tuple[List[Species], List[Reaction]]: """ Load RMG Species and Reaction objects from the annotated Chemkin file. @@ -1234,7 +1348,7 @@ def add_species(self, ) -> Optional[int]: """ Add a species to self.species and to self.qm['species']. - If the species already exists in self.species, only the reasons to compute will be appended. + If the species already exists in self.species, only the reasons to compute it will be appended. Args: species (Species): The species to consider. From 5645b0803fc9c74de8b787cd812640eb7e73c8ef Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 24 Jan 2024 10:44:05 +0200 Subject: [PATCH 16/40] Tests: Modifications to main tests --- tests/test_main.py | 19 +++++++++++++++---- 1 file changed, 15 insertions(+), 4 deletions(-) diff --git a/tests/test_main.py b/tests/test_main.py index 8a8e1492..c164d61c 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -123,10 +123,12 @@ 'balance': False, 'concentration': 0.67, 'constant': False, + 'equivalence_ratios': None, 'inchi': None, 'label': 'H2', 'observable': False, 'reactive': True, + 'role': None, 'smiles': '[H][H]', 'xyz': None, 'seed_all_rads': None, @@ -138,10 +140,12 @@ 'balance': False, 'concentration': 0.33, 'constant': False, + 'equivalence_ratios': None, 'inchi': None, 'label': 'O2', 'observable': False, 'reactive': True, + 'role': None, 'smiles': '[O][O]', 'xyz': None, 'seed_all_rads': None, @@ -153,10 +157,12 @@ 'balance': False, 'concentration': 0, 'constant': False, + 'equivalence_ratios': None, 'inchi': None, 'label': 'H', 'observable': False, 'reactive': True, + 'role': None, 'smiles': '[H]', 'xyz': None, 'seed_all_rads': None, @@ -168,10 +174,12 @@ 'balance': False, 'concentration': 0, 'constant': False, + 'equivalence_ratios': None, 'inchi': None, 'label': 'OH', 'observable': False, 'reactive': True, + 'role': None, 'smiles': '[OH]', 'xyz': None, 'seed_all_rads': None, @@ -286,11 +294,14 @@ def test_set_paths(): 'SA': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA', 'SA input': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA/input.py', 'SA solver': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA/solver', - 'cantera annotated': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/RMG/cantera/chem_annotated.cti', + 'cantera annotated': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/RMG/cantera/chem_annotated.yaml', 'chem annotated': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/RMG/chemkin/chem_annotated.inp', 'iteration': 'T3/Projects/test_minimal_delete_after_usage/iteration_1', - 'species dict': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/RMG/chemkin/' - 'species_dictionary.txt', + 'species dict': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/RMG/chemkin/species_dictionary.txt', + 'figs': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/Figures', + 'SA dict': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA/sa.yaml', + 'SA IDT dict': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA/sa_idt.yaml', + 'SA IDT dict top X': 'T3/Projects/test_minimal_delete_after_usage/iteration_1/SA/sa_idt_top_x.yaml', 'T3 thermo lib': 'test_minimal_delete_after_usage/Libraries/T3lib.py', 'T3 kinetics lib': 'test_minimal_delete_after_usage/Libraries/T3', 'shared T3 thermo lib': None, @@ -1042,7 +1053,7 @@ def test_get_species_label_by_structure(): def test_update_species_concentrations(): """Test the update_species_concentrations() function""" - t3 = run_minimal(project_directory=os.path.join(DATA_BASE_PATH, 'minimal_data'), + t3 = run_minimal(project_directory=os.path.join(TEST_DATA_BASE_PATH, 'minimal_data'), iteration=1, set_paths=True, ) From dd1e24b2b7bb95ab52a4574700d0329f65c8713e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 28 Oct 2024 10:43:43 +0200 Subject: [PATCH 17/40] Added common.remove_numeric_parentheses() --- t3/common.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/t3/common.py b/t3/common.py index 997bc5ee..64962fa2 100644 --- a/t3/common.py +++ b/t3/common.py @@ -4,6 +4,7 @@ import datetime import os +import re import string from typing import Dict, List, Optional, Tuple, Union @@ -373,3 +374,17 @@ def get_o2_stoichiometry(smiles: Optional[str] = None, if other: raise ValueError(f'Cannot calculate O2 stoichiometry for {fuel.label} with {other} atoms which are not C/H/N/O.') return 0.5 * (2 * c + 0.5 * h - o) + + +def remove_numeric_parentheses(input_string: str) -> str: + """ + Remove numeric parentheses from the end of a string. + + Args: + input_string (str): The input string. + + Returns: + str: The string without numeric parentheses. + """ + result = re.sub(r'\(\d+\)$', '', input_string) + return result From b68fba883f3a68437baf4c28335cb61aa26fcdc8 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 28 Oct 2024 10:44:00 +0200 Subject: [PATCH 18/40] Tests: common.remove_numeric_parentheses() --- tests/test_common.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/tests/test_common.py b/tests/test_common.py index 6c83e8d1..088e6442 100644 --- a/tests/test_common.py +++ b/tests/test_common.py @@ -213,3 +213,14 @@ def test_get_o2_stoichiometry(): assert common.get_o2_stoichiometry(smiles='CCCCCC') == 9.5 # 6 CO2 + 7 H2O assert common.get_o2_stoichiometry(smiles='CCO') == 3 # 2 CO2 + 3 H2O - O assert common.get_o2_stoichiometry(smiles='NCC') == 7.5 / 2 # 2 CO2 + 3.5 H2O + + +def test_remove_numeric_parentheses(): + """Test the remove_numeric_parentheses() function""" + assert common.remove_numeric_parentheses('C2H5(2)') == 'C2H5' + assert common.remove_numeric_parentheses('C2H5') == 'C2H5' + assert common.remove_numeric_parentheses('CH2(S)') == 'CH2(S)' + assert common.remove_numeric_parentheses('C2H5(547)') == 'C2H5' + assert common.remove_numeric_parentheses('C2H5(547)H') == 'C2H5(547)H' + assert common.remove_numeric_parentheses('HNO(T)(21)') == 'HNO(T)' + From 74c1af6002b38a58de9d7636c26d556bf38a9b40 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 12 Nov 2024 04:53:56 +0200 Subject: [PATCH 19/40] Minor: add exception message in rmg incore script --- t3/runners/rmg_incore_script.py | 1 + 1 file changed, 1 insertion(+) diff --git a/t3/runners/rmg_incore_script.py b/t3/runners/rmg_incore_script.py index 39a29f9e..7fb7f608 100644 --- a/t3/runners/rmg_incore_script.py +++ b/t3/runners/rmg_incore_script.py @@ -100,6 +100,7 @@ def main() -> None: sys.stderr.write(f'\n\n********\n' f'RMG threw an exception and did not converge.\n' # Keep this text unchanged. f'Exception type: {e.__class__}\n' + f'Exception message:\n{e}\n' f'********\n') print(f'RMG Errored with {e.__class__}. Got the following trace:') print(traceback.format_exc()) From 5ba291fce7be463c62b91b0586e026848ad96598 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 3 Dec 2024 15:49:56 +0200 Subject: [PATCH 20/40] Modified the signature of get_sa_coefficients() --- t3/simulate/adapter.py | 8 +++++++- t3/simulate/cantera_constantHP.py | 20 +++++++++++++++++--- t3/simulate/cantera_constantTP.py | 20 ++++++++++++++++++-- t3/simulate/cantera_constantUV.py | 19 +++++++++++++++++-- t3/simulate/rmg_constantTP.py | 17 ++++++++++++++++- 5 files changed, 75 insertions(+), 9 deletions(-) diff --git a/t3/simulate/adapter.py b/t3/simulate/adapter.py index fd0949e9..d91ef614 100755 --- a/t3/simulate/adapter.py +++ b/t3/simulate/adapter.py @@ -5,6 +5,7 @@ """ from abc import ABC, abstractmethod +from typing import Optional class SimulateAdapter(ABC): @@ -27,7 +28,12 @@ def simulate(self): pass @abstractmethod - def get_sa_coefficients(self): + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: """ Obtain the sensitivity analysis coefficients. diff --git a/t3/simulate/cantera_constantHP.py b/t3/simulate/cantera_constantHP.py index 836ae024..07b27c13 100644 --- a/t3/simulate/cantera_constantHP.py +++ b/t3/simulate/cantera_constantHP.py @@ -10,6 +10,8 @@ from rmgpy.tools.canteramodel import generate_cantera_conditions from rmgpy.tools.data import GenericData +from arc.common import save_yaml_file + from t3.common import get_observable_label_from_header, get_parameter_from_header from t3.logger import Logger from t3.simulate.adapter import SimulateAdapter @@ -382,12 +384,23 @@ def simulate(self): self.all_data.append((time, condition_data, reaction_sensitivity_data, thermodynamic_sensitivity_data)) - def get_sa_coefficients(self): + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: """ Obtain the SA coefficients. + Args: + top_SA_species (int, optional): The number of top sensitive species to return. + top_SA_reactions (int, optional): The number of top sensitive reactions to return. + max_workers (int, optional): The maximal number of workers to use for parallel processing. + save_yaml (bool, optional): Save the SA dictionary to a YAML file. + Returns: - sa_dict (dict): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py + sa_dict (Optional[dict]): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py """ sa_dict = {'kinetics': dict(), 'thermo': dict(), 'time': list()} @@ -411,7 +424,8 @@ def get_sa_coefficients(self): sa_dict['thermo'][observable_label] = dict() parameter = get_parameter_from_header(spc) sa_dict['thermo'][observable_label][parameter] = spc.data - + if save_yaml: + save_yaml_file(path=self.paths['SA dict'], content=sa_dict) return sa_dict def get_idt_by_T(self): diff --git a/t3/simulate/cantera_constantTP.py b/t3/simulate/cantera_constantTP.py index 48a186a0..549d3339 100644 --- a/t3/simulate/cantera_constantTP.py +++ b/t3/simulate/cantera_constantTP.py @@ -10,6 +10,8 @@ from rmgpy.tools.canteramodel import generate_cantera_conditions from rmgpy.tools.data import GenericData +from arc.common import save_yaml_file + from t3.logger import Logger from t3.simulate.adapter import SimulateAdapter from t3.simulate.factory import register_simulate_adapter @@ -381,12 +383,23 @@ def simulate(self): self.all_data.append((time, condition_data, reaction_sensitivity_data, thermodynamic_sensitivity_data)) - def get_sa_coefficients(self): + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: """ Obtain the SA coefficients. + Args: + top_SA_species (int, optional): The number of top sensitive species to return. + top_SA_reactions (int, optional): The number of top sensitive reactions to return. + max_workers (int, optional): The maximal number of workers to use for parallel processing. + save_yaml (bool, optional): Save the SA dictionary to a YAML file. + Returns: - sa_dict (dict): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py + sa_dict (Optional[dict]): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py """ sa_dict = {'kinetics': dict(), 'thermo': dict(), 'time': list()} @@ -415,6 +428,9 @@ def get_sa_coefficients(self): parameter = spc.label.split('[')[2].split(']')[0] sa_dict['thermo'][observable_label][parameter] = spc.data + if save_yaml: + save_yaml_file(path=self.paths['SA dict'], content=sa_dict) + return sa_dict def get_idt_by_T(self): diff --git a/t3/simulate/cantera_constantUV.py b/t3/simulate/cantera_constantUV.py index bffbed7a..b7e17caa 100644 --- a/t3/simulate/cantera_constantUV.py +++ b/t3/simulate/cantera_constantUV.py @@ -10,6 +10,8 @@ from rmgpy.tools.canteramodel import generate_cantera_conditions from rmgpy.tools.data import GenericData +from arc.common import save_yaml_file + from t3.logger import Logger from t3.simulate.adapter import SimulateAdapter from t3.simulate.factory import register_simulate_adapter @@ -381,12 +383,23 @@ def simulate(self): self.all_data.append((time, condition_data, reaction_sensitivity_data, thermodynamic_sensitivity_data)) - def get_sa_coefficients(self): + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: """ Obtain the SA coefficients. + Args: + top_SA_species (int, optional): The number of top sensitive species to return. + top_SA_reactions (int, optional): The number of top sensitive reactions to return. + max_workers (int, optional): The maximal number of workers to use for parallel processing. + save_yaml (bool, optional): Save the SA dictionary to a YAML file. + Returns: - sa_dict (dict): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py + sa_dict (Optional[dict]): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py """ sa_dict = {'kinetics': dict(), 'thermo': dict(), 'time': list()} @@ -415,6 +428,8 @@ def get_sa_coefficients(self): parameter = spc.label.split('[')[2].split(']')[0] sa_dict['thermo'][observable_label][parameter] = spc.data + if save_yaml: + save_yaml_file(path=self.paths['SA dict'], content=sa_dict) return sa_dict def get_idt_by_T(self): diff --git a/t3/simulate/rmg_constantTP.py b/t3/simulate/rmg_constantTP.py index 8c300234..a361c578 100755 --- a/t3/simulate/rmg_constantTP.py +++ b/t3/simulate/rmg_constantTP.py @@ -18,6 +18,8 @@ from rmgpy.tools.loader import load_rmg_py_job from rmgpy.tools.plot import plot_sensitivity +from arc.common import save_yaml_file + from t3.common import get_chem_to_rmg_rxn_index_map, get_species_by_label, get_values_within_range, \ get_observable_label_from_header, get_parameter_from_header, time_lapse from t3.simulate.adapter import SimulateAdapter @@ -224,10 +226,21 @@ def simulate(self): self.logger.info(f'Simulation via RMG completed, execution time: {time_lapse(tic)}') - def get_sa_coefficients(self) -> Optional[dict]: + def get_sa_coefficients(self, + top_SA_species: int = 10, + top_SA_reactions: int = 10, + max_workers: int = 24, + save_yaml: bool = True, + ) -> Optional[dict]: """ Obtain the SA coefficients. + Args: + top_SA_species (int, optional): The number of top sensitive species to return. + top_SA_reactions (int, optional): The number of top sensitive reactions to return. + max_workers (int, optional): The maximal number of workers to use for parallel processing. + save_yaml (bool, optional): Save the SA dictionary to a YAML file. + Returns: sa_dict (Optional[dict]): An SA dictionary, structure is given in the docstring for T3/t3/main.py """ @@ -265,6 +278,8 @@ def get_sa_coefficients(self) -> Optional[dict]: parameter = chem_to_rmg_rxn_index_map[int(parameter)] \ if all(c.isdigit() for c in parameter) else parameter sa_dict[sa_type][observable_label][parameter] = df[header].values + if save_yaml: + save_yaml_file(path=self.paths['SA dict'], content=sa_dict) return sa_dict def generate_rmg_reactors_for_simulation(self) -> dict: From 3145a24588f040a401e8afdd4edf2bc54a841100 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 12:36:07 +0200 Subject: [PATCH 21/40] f schema --- t3/schema.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/t3/schema.py b/t3/schema.py index 9b6b0a38..7fc8ead3 100644 --- a/t3/schema.py +++ b/t3/schema.py @@ -110,8 +110,6 @@ class T3Sensitivity(BaseModel): ME_methods: List[constr(min_length=2, max_length=3)] = ['CSE', 'MSC'] top_SA_species: conint(ge=0) = 10 top_SA_reactions: conint(ge=0) = 10 - T_list: Optional[List[confloat(gt=0)]] = None - P_list: Optional[List[confloat(gt=0)]] = None class Config: extra = "forbid" @@ -244,11 +242,11 @@ def check_ranged_concentration_not_constant(cls, value, values): return value @validator('role') - def check_species_role(cls, value): + def check_species_role(cls, value, values): """RMGSpecies.role validator""" if value not in ['fuel', 'oxygen', 'nitrogen', None]: raise ValueError(f'The species role must be either "fuel", "oxygen", or "nitrogen".\nGot: {value}') - if value == 'fuel' and value['equivalence_ratios'] is None: + if value == 'fuel' and values['equivalence_ratios'] is None: raise ValueError(f'If the species role is "fuel", then the equivalence ratios must be specified.') return value From 2daa1ed98918eb2d831cb1456be7627954aab23f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 12:36:18 +0200 Subject: [PATCH 22/40] f main test --- tests/test_main.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/tests/test_main.py b/tests/test_main.py index c164d61c..4bee953a 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -62,8 +62,6 @@ 'global_observables': None, 'pdep_SA_threshold': 0.001, 'rtol': 0.0001, - 'P_list': None, - 'T_list': None, 'top_SA_reactions': 10, 'top_SA_species': 10}, 'uncertainty': None, From 47521d0a27b4237358e945d20c0405d1a29d1b0b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 12:36:25 +0200 Subject: [PATCH 23/40] f schema test --- tests/test_schema.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/tests/test_schema.py b/tests/test_schema.py index 7076e71b..abe0c4e3 100644 --- a/tests/test_schema.py +++ b/tests/test_schema.py @@ -296,6 +296,16 @@ def test_rmg_species_schema(): ) assert rmg_species.concentration == (0.203, 0.502) + rmg_species = RMGSpecies(label='C3H8', + smiles='CCC', + role='fuel', + equivalence_ratios=[0.5, 1.0, 2.0], + ) + assert rmg_species.label == 'C3H8' + assert rmg_species.smiles == 'CCC' + assert rmg_species.role == 'fuel' + assert rmg_species.equivalence_ratios == [0.5, 1.0, 2.0] + with pytest.raises(ValidationError): # check that concentration is constrained to >= 0 RMGSpecies(concentration=-1) @@ -364,6 +374,13 @@ def test_rmg_species_schema(): constant=True, ) + with pytest.raises(ValidationError): + # check that species defined with a fuel role without phi is invalid range cannot be constant + RMGSpecies(label='C3H8', + smiles='CCC', + role='fuel', + ) + def test_rmg_reactors_schema(): """Test creating an instance of RMGReactor""" From 7887aef0cdefbeefad4b49def9ecf1a729e909a2 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 13:52:43 +0200 Subject: [PATCH 24/40] f common --- t3/common.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/t3/common.py b/t3/common.py index 64962fa2..d5c40628 100644 --- a/t3/common.py +++ b/t3/common.py @@ -325,7 +325,8 @@ def determine_concentrations_by_equivalence_ratios(species: List[dict]): if objects['fuel'] is None or 'equivalence_ratios' not in objects['fuel'] or objects['fuel']['equivalence_ratios'] is None: return objects if objects['fuel'] is not None and objects['oxygen'] is not None: - objects['fuel']['concentration'] = objects['fuel']['concentration'] or 1 + objects['fuel']['concentration'] = objects['fuel']['concentration'] if 'concentration' in objects['fuel'] \ + and objects['fuel']['concentration'] else 1 o2_stoichiometry = get_o2_stoichiometry(smiles=objects['fuel']['smiles'], adjlist=objects['fuel']['adjlist'] if 'adjlist' in objects['fuel'].keys() else None, inchi=objects['fuel']['inchi'] if 'inchi' in objects['fuel'].keys() else None From 5fb88359143ae2e1f0455ecb89326be780eedb5c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 13:53:03 +0200 Subject: [PATCH 25/40] f main --- t3/main.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/t3/main.py b/t3/main.py index 45ad30c5..9576b92e 100755 --- a/t3/main.py +++ b/t3/main.py @@ -316,7 +316,7 @@ def execute(self): self.sa_dict = simulate_adapter.get_sa_coefficients( top_SA_species=self.t3['sensitivity']['top_SA_species'], top_SA_reactions=self.t3['sensitivity']['top_SA_reactions'], - max_workers=self.t3['sensitivity']['max_workers'], + max_workers=self.t3['sensitivity']['max_sa_workers'], save_yaml=True) if self.t3['sensitivity']['global_observables'].lower() == 'idt': simulate_adapter = simulate_factory(simulate_method='CanteraIDT', @@ -333,7 +333,7 @@ def execute(self): self.sa_dict_idt = simulate_adapter.get_sa_coefficients( top_SA_species=self.t3['sensitivity']['top_SA_species'], top_SA_reactions=self.t3['sensitivity']['top_SA_reactions'], - max_workers=self.t3['sensitivity']['max_workers'], + max_workers=self.t3['sensitivity']['max_sa_workers'], save_yaml=True) additional_calcs_required = self.determine_species_and_reactions_to_calculate() @@ -734,7 +734,7 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 1.2. SA if sa_observables_exist: species_keys.extend(self.determine_species_based_on_sa()) - if self.t3['sensitivity']['global_observables'].lower() == 'idt': + if self.t3['sensitivity'] is not None and self.t3['sensitivity']['global_observables'].lower() == 'idt': species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() species_keys.extend(species_idt_keys) # 1.3. collision violators @@ -745,7 +745,7 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 2.1. SA if sa_observables_exist: reaction_keys.extend(self.determine_reactions_based_on_sa()) - if self.t3['sensitivity']['global_observables'].lower() == 'idt': + if self.t3['sensitivity'] is not None and self.t3['sensitivity']['global_observables'].lower() == 'idt': if rxn_idt_keys is None: species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() reaction_keys.extend(rxn_idt_keys) From 4ae5bb89ba7d4ee4ecf7d89e701e4daeac63a73e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 13:53:18 +0200 Subject: [PATCH 26/40] f rmg runner --- t3/runners/rmg_runner.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/t3/runners/rmg_runner.py b/t3/runners/rmg_runner.py index 97a86215..801dacd5 100644 --- a/t3/runners/rmg_runner.py +++ b/t3/runners/rmg_runner.py @@ -397,11 +397,11 @@ def backup_rmg_files(project_directory: str): """ restart_backup_dir = os.path.join(project_directory, f'restart_backup_{datetime.datetime.now().strftime("%b%d_%Y_%H-%M-%S")}') - os.mkdir(restart_backup_dir) - os.mkdir(os.path.join(restart_backup_dir, 'chemkin')) + chemkin_folder_path = os.path.join(restart_backup_dir, 'chemkin') + os.makedirs(chemkin_folder_path, exist_ok=True) files = ['RMG.log', - os.path.join('chemkin', 'chem_annotated.inp'), - os.path.join('chemkin', 'chem_edge_annotated.inp'), + os.path.join(chemkin_folder_path, 'chem_annotated.inp'), + os.path.join(chemkin_folder_path, 'chem_edge_annotated.inp'), ] folders = ['pdep'] for file in files: From 0f2c1292e08d8cd0e405e0e17b5c1237fbbfd134 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 13:53:27 +0200 Subject: [PATCH 27/40] f schema --- t3/schema.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/t3/schema.py b/t3/schema.py index 7fc8ead3..9bf0e257 100644 --- a/t3/schema.py +++ b/t3/schema.py @@ -246,7 +246,7 @@ def check_species_role(cls, value, values): """RMGSpecies.role validator""" if value not in ['fuel', 'oxygen', 'nitrogen', None]: raise ValueError(f'The species role must be either "fuel", "oxygen", or "nitrogen".\nGot: {value}') - if value == 'fuel' and values['equivalence_ratios'] is None: + if value == 'fuel' and values['equivalence_ratios'] is None and values['concentration'] == 0: raise ValueError(f'If the species role is "fuel", then the equivalence ratios must be specified.') return value From b4f0acf2da9449d82e0bb573236d33bd9cd03dbd Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 13:54:16 +0200 Subject: [PATCH 28/40] f rmg constant TP --- t3/simulate/rmg_constantTP.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/t3/simulate/rmg_constantTP.py b/t3/simulate/rmg_constantTP.py index a361c578..ea645f72 100755 --- a/t3/simulate/rmg_constantTP.py +++ b/t3/simulate/rmg_constantTP.py @@ -361,11 +361,13 @@ def get_species_concentration_lists_from_ranged_params(self) -> List[List[dict]] # 3. No combinations, modify_concentration_ranges_together is True elif self.t3['options']['modify_concentration_ranges_together']: - for point_number in range(self.t3['options']['num_sa_per_concentration_range']): - new_species_list = species_list - for i, spc_index in enumerate(spc_indices_w_ranges): - new_species_list.append({'label': self.rmg['species'][spc_index]['label'], - 'concentration': species_vals[i][point_number]}) + new_species_list = None + for point_number in range(self.t3['options']['num_sa_per_concentration_range']): + new_species_list = species_list + for i, spc_index in enumerate(spc_indices_w_ranges): + new_species_list.append({'label': self.rmg['species'][spc_index]['label'], + 'concentration': species_vals[i][point_number]}) + if new_species_list is not None: species_lists.append(new_species_list) # 4. Combinations (products) From aa3541b90f5bc66e0983430a7b71d68726b0ee0c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:10:50 +0200 Subject: [PATCH 29/40] f main --- t3/main.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/t3/main.py b/t3/main.py index 9576b92e..e1f89811 100755 --- a/t3/main.py +++ b/t3/main.py @@ -318,7 +318,7 @@ def execute(self): top_SA_reactions=self.t3['sensitivity']['top_SA_reactions'], max_workers=self.t3['sensitivity']['max_sa_workers'], save_yaml=True) - if self.t3['sensitivity']['global_observables'].lower() == 'idt': + if any(go.lower() == 'idt' for go in self.t3['sensitivity']['global_observables']): simulate_adapter = simulate_factory(simulate_method='CanteraIDT', t3=self.t3, rmg=self.rmg, @@ -734,7 +734,7 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 1.2. SA if sa_observables_exist: species_keys.extend(self.determine_species_based_on_sa()) - if self.t3['sensitivity'] is not None and self.t3['sensitivity']['global_observables'].lower() == 'idt': + if self.t3['sensitivity'] is not None and any(go.lower() == 'idt' for go in self.t3['sensitivity']['global_observables']): species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() species_keys.extend(species_idt_keys) # 1.3. collision violators @@ -745,7 +745,7 @@ def determine_species_and_reactions_to_calculate(self) -> bool: # 2.1. SA if sa_observables_exist: reaction_keys.extend(self.determine_reactions_based_on_sa()) - if self.t3['sensitivity'] is not None and self.t3['sensitivity']['global_observables'].lower() == 'idt': + if self.t3['sensitivity'] is not None and any(go.lower() == 'idt' for go in self.t3['sensitivity']['global_observables']): if rxn_idt_keys is None: species_idt_keys, rxn_idt_keys = self.determine_params_based_on_sa_idt() reaction_keys.extend(rxn_idt_keys) @@ -1538,8 +1538,7 @@ def update_species_concentrations(self): for spc in self.rmg['species']: if spc['role'] == 'fuel' and spc['concentration'] == 0 and objects['fuel'] is not None: spc['concentration'] = objects['fuel']['concentration'] - elif (spc['role'] == 'oxygen' or (spc['role'] == 'nitrogen' and spc['concentration'] == 0)) \ - and objects[spc['role']] is not None: + elif (spc['role'] == 'oxygen' or spc['role'] == 'nitrogen') and spc['concentration'] == 0: spc['concentration'] = [min(objects[spc['role']]['concentration']), max(objects[spc['role']]['concentration'])] def check_overtime(self) -> bool: From afaff179187c855f07ffbc37e4924edf1ab9769b Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:10:58 +0200 Subject: [PATCH 30/40] f ctIDT init --- t3/simulate/__init__.py | 1 + 1 file changed, 1 insertion(+) diff --git a/t3/simulate/__init__.py b/t3/simulate/__init__.py index 7c58962b..aeb0bcd8 100755 --- a/t3/simulate/__init__.py +++ b/t3/simulate/__init__.py @@ -7,4 +7,5 @@ from t3.simulate.cantera_constantTP import CanteraConstantTP from t3.simulate.cantera_constantHP import CanteraConstantHP from t3.simulate.cantera_constantUV import CanteraConstantUV +from t3.simulate.cantera_IDT import CanteraIDT from t3.simulate.rmg_constantTP import RMGConstantTP From c273073638cf27fa2077c39c5259b580e2cb1ac6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:11:12 +0200 Subject: [PATCH 31/40] f ct IDT --- t3/simulate/cantera_IDT.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/t3/simulate/cantera_IDT.py b/t3/simulate/cantera_IDT.py index 3bea6bf8..c849559e 100644 --- a/t3/simulate/cantera_IDT.py +++ b/t3/simulate/cantera_IDT.py @@ -315,6 +315,8 @@ def get_sa_coefficients(self, Returns: sa_dict (Optional[dict]): a SA dictionary, whose structure is given in the docstring for T3/t3/main.py """ + if self.logger is not None: + self.logger.info(f'Running IDT SA using {max_workers} workers...') if not self.reactor_idt_dict: self.simulate() sa_dict = {'thermo': {'IDT': dict()}, 'kinetics': {'IDT': dict()}} @@ -339,14 +341,14 @@ def get_sa_coefficients(self, except Exception as e: self.logger.error(f"Task {task} generated an exception:\n{e}\n{traceback.format_exc()}") - idt_sa_dict = compute_idt_sa(reactor_idt_dict=self.reactor_idt_dict, + idt_sa_dict_all = compute_idt_sa(reactor_idt_dict=self.reactor_idt_dict, perturbed_idt_dict=sa_dict, ) - self.idt_sa_dict = get_top_sa_coefficients(idt_sa_dict=idt_sa_dict, + self.idt_sa_dict = get_top_sa_coefficients(idt_sa_dict=idt_sa_dict_all, top_species=top_SA_species, top_reactions=top_SA_reactions) if save_yaml: - save_yaml_file(path=self.paths['SA IDT dict'], content=idt_sa_dict) + save_yaml_file(path=self.paths['SA IDT dict'], content=idt_sa_dict_all) save_yaml_file(path=self.paths['SA IDT dict top X'], content=self.idt_sa_dict) return self.idt_sa_dict From 9741fa1acfc9b3ac2e2f37b1a91eee2cb779c57f Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:11:28 +0200 Subject: [PATCH 32/40] f tst idt --- tests/data/{sa_idt.yaml => sa_idt_1.yaml} | 0 tests/data/sa_idt_2.yaml | 642 ++++++++++++++++++ .../test_cantera_IDT.py | 26 +- 3 files changed, 667 insertions(+), 1 deletion(-) rename tests/data/{sa_idt.yaml => sa_idt_1.yaml} (100%) create mode 100644 tests/data/sa_idt_2.yaml diff --git a/tests/data/sa_idt.yaml b/tests/data/sa_idt_1.yaml similarity index 100% rename from tests/data/sa_idt.yaml rename to tests/data/sa_idt_1.yaml diff 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-527,7 +527,7 @@ def test_calculate_chebyshev_rate_coefficient(): def test_get_top_sa_coefficients(): """Test the get_top_sa_coefficients() function""" - data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt.yaml') + data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt_1.yaml') top_sa_dict = get_top_sa_coefficients(idt_sa_dict=read_yaml_file(data_path), top_species=10, top_reactions=10) @@ -572,6 +572,30 @@ def test_get_top_sa_coefficients(): 24: -0.001310798627769729, 27: -0.0008972909873407294} + data_path = os.path.join(TEST_DATA_BASE_PATH, 'sa_idt_2.yaml') + top_sa_dict = get_top_sa_coefficients(idt_sa_dict=read_yaml_file(data_path), + top_species=10, + top_reactions=10) + assert top_sa_dict['kinetics']['IDT'][0][1.0][10.0][1200.0] == {0: -0.1753106434982762, + 15: 0.12127708624343236, + 62: -0.1253435501225756, + 65: -0.1845257082104551, + 66: -0.1334340281883038, + 85: -0.10664923956319464, + 90: 0.12718281741288295, + 108: -0.15507533285747638, + 165: -0.11471694565718685, + 245: -0.11446478011585266} + assert top_sa_dict['thermo']['IDT'][0][1.0][10.0][1200.0] == {2: -0.005988036940960675, + 3: -0.09572951383236826, + 4: 0.0210129385535655, + 5: -0.04500208755278678, + 9: 0.08203778520740615, + 10: 0.005072337466243485, + 12: -0.01147549061238161, + 24: 0.011809516976394461, + 34: 0.005113408917627866, + 35: 0.005070908258511206} def teardown_module(): """ From 631d51b18c35d320e15fdf341ec08ca3f594231c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:20:18 +0200 Subject: [PATCH 33/40] Added numpy_to_list() to common --- t3/common.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/t3/common.py b/t3/common.py index d5c40628..af4b5b5e 100644 --- a/t3/common.py +++ b/t3/common.py @@ -3,6 +3,7 @@ """ import datetime +import numpy as np import os import re import string @@ -389,3 +390,19 @@ def remove_numeric_parentheses(input_string: str) -> str: """ result = re.sub(r'\(\d+\)$', '', input_string) return result + + +def numpy_to_list(data) -> list: + """ + A helper function to convert NumPy arrays to lists. + + Args: + data: The data to convert. + + Returns: + list: The converted data. + """ + if isinstance(data, np.ndarray): + return data.tolist() + return data + From a8bc69b2a92c9dd49c554ee61dbe7020a7dd3276 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:20:31 +0200 Subject: [PATCH 34/40] Tests: common numpy_to_list() --- tests/test_common.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/tests/test_common.py b/tests/test_common.py index 088e6442..fb990e7e 100644 --- a/tests/test_common.py +++ b/tests/test_common.py @@ -224,3 +224,14 @@ def test_remove_numeric_parentheses(): assert common.remove_numeric_parentheses('C2H5(547)H') == 'C2H5(547)H' assert common.remove_numeric_parentheses('HNO(T)(21)') == 'HNO(T)' + +def test_numpy_to_list(): + """Test the numpy_to_list() function""" + import numpy as np + assert common.numpy_to_list(np.array([1, 2, 3])) == [1, 2, 3] + assert common.numpy_to_list(np.array([1.0, 2.0, 3.0])) == [1.0, 2.0, 3.0] + assert common.numpy_to_list(np.array([1.0, 2.0, 3.0], dtype=np.float32)) == [1.0, 2.0, 3.0] + assert common.numpy_to_list(np.array([1.0, 2.0, 3.0], dtype=np.float64)) == [1.0, 2.0, 3.0] + assert common.numpy_to_list(np.array([1, 2, 3], dtype=np.int32)) == [1, 2, 3] + assert common.numpy_to_list(np.array([1, 2, 3], dtype=np.int64)) == [1, 2, 3] + assert common.numpy_to_list(np.array([1, 2, 3], dtype=np.bool_)) == [True, True, True] From d55277c032d68d1f916b59ea586d3711e96db33a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:21:02 +0200 Subject: [PATCH 35/40] Use numpy_to_list() in rmg_constantTP to save human readable YAML files --- t3/simulate/rmg_constantTP.py | 11 ++++------- 1 file changed, 4 insertions(+), 7 deletions(-) diff --git a/t3/simulate/rmg_constantTP.py b/t3/simulate/rmg_constantTP.py index ea645f72..6eb49869 100755 --- a/t3/simulate/rmg_constantTP.py +++ b/t3/simulate/rmg_constantTP.py @@ -21,7 +21,7 @@ from arc.common import save_yaml_file from t3.common import get_chem_to_rmg_rxn_index_map, get_species_by_label, get_values_within_range, \ - get_observable_label_from_header, get_parameter_from_header, time_lapse + get_observable_label_from_header, get_parameter_from_header, numpy_to_list, time_lapse from t3.simulate.adapter import SimulateAdapter from t3.simulate.factory import register_simulate_adapter from t3.utils.writer import write_rmg_input_file @@ -249,17 +249,14 @@ def get_sa_coefficients(self, if not os.path.exists(solver_path): self.logger.error("Could not find the path to RMG's SA solver output folder.") return None - sa_files = list() - for file_ in os.listdir(solver_path): - if 'sensitivity' in file_ and file_.endswith(".csv"): - sa_files.append(file_) + sa_files = [file_ for file_ in os.listdir(solver_path) if 'sensitivity' in file_ and file_.endswith(".csv")] sa_dict = {'kinetics': dict(), 'thermo': dict(), 'time': list()} for sa_file in sa_files: df = pd.read_csv(os.path.join(solver_path, sa_file)) for header in df.columns: sa_type = None if 'Time' in header: - sa_dict['time'] = df[header].values + sa_dict['time'] = numpy_to_list(df[header].values) elif '/dln[k' in header: sa_type = 'kinetics' elif '/dG[' in header: @@ -277,7 +274,7 @@ def get_sa_coefficients(self, parameter = parameter[1:] parameter = chem_to_rmg_rxn_index_map[int(parameter)] \ if all(c.isdigit() for c in parameter) else parameter - sa_dict[sa_type][observable_label][parameter] = df[header].values + sa_dict[sa_type][observable_label][parameter] = numpy_to_list(df[header].values) if save_yaml: save_yaml_file(path=self.paths['SA dict'], content=sa_dict) return sa_dict From c11d3ef74f36c022328a4cdc109fd7d8767fec11 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 14:27:30 +0200 Subject: [PATCH 36/40] Check file exists before fixing Cantera file --- t3/utils/fix_cantera.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/t3/utils/fix_cantera.py b/t3/utils/fix_cantera.py index 99e61e9b..a97748cd 100644 --- a/t3/utils/fix_cantera.py +++ b/t3/utils/fix_cantera.py @@ -44,6 +44,8 @@ def fix_cantera(model_path: str): Returns: bool: Whether the model was fixed. """ + if not os.path.isfile(model_path): + return False shutil.copyfile(model_path, model_path + '.bak') done, fixed = False, False counter = 0 From 730ad243c19eee076751f2e10d42849233f6f81a Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 15:59:30 +0200 Subject: [PATCH 37/40] Modularize restart() --- t3/main.py | 156 ++++++++++++++++++++++++++++++++++++----------------- 1 file changed, 106 insertions(+), 50 deletions(-) diff --git a/t3/main.py b/t3/main.py index e1f89811..44752643 100755 --- a/t3/main.py +++ b/t3/main.py @@ -264,7 +264,7 @@ def execute(self): """ Execute T3. """ - iteration_start, run_rmg_at_start = self.restart() + iteration_start, run_rmg_at_start, restart_rmg = self.restart() if iteration_start == 0 \ and self.qm \ @@ -291,7 +291,7 @@ def execute(self): # RMG if self.iteration > iteration_start or self.iteration == iteration_start and run_rmg_at_start: - self.run_rmg(restart_rmg=run_rmg_at_start) + self.run_rmg(restart_rmg=restart_rmg) # SA if self.t3['sensitivity'] is not None: @@ -347,13 +347,15 @@ def execute(self): self.run_arc(arc_kwargs=self.qm) self.process_arc_run() if not additional_calcs_required and self.iteration >= len(self.rmg['model']['core_tolerance']): - # T3 iterated through all of the user requested tolerances, and there are no more calculations required + # T3 iterated through all the user requested tolerances, and there are no more calculations required break if self.check_overtime(): self.logger.log_max_time_reached(max_time=self.t3['options']['max_T3_walltime']) break + restart_rmg = False + if additional_calcs_required: # The main T3 loop terminated, but the latest calculations were not included in the model. # Run RMG for the last time. @@ -361,7 +363,7 @@ def execute(self): self.logger.info(f'\n\n\nT3 iteration {self.iteration} (just generating a model using RMG):\n' f'------------------------------------------------------\n') self.set_paths() - self.run_rmg(restart_rmg=run_rmg_at_start) + self.run_rmg(restart_rmg=restart_rmg) self.logger.log_species_summary(species_dict=self.species) self.logger.log_reactions_summary(reactions_dict=self.reactions) @@ -422,62 +424,116 @@ def set_paths(self, if self.t3['options']['shared_library_name'] is not None else None, } - def restart(self) -> Tuple[int, bool]: + def restart(self) -> Tuple[int, bool, bool]: """ Restart T3 by looking for existing iteration folders. Restarts ARC if it ran and did not terminate. Returns: - Tuple[int, bool]: + Tuple[int, bool, bool]: - The current iteration number. - Whether to run RMG for this iteration. + - Whether to restart RMG for this iteration. """ - # set default values - i_max = 0 - run_rmg_i, restart_arc_i = True, False + i_max = self.identify_iterations() + if i_max == 0: + self.logger.info("No existing iteration folders were found. Starting T3 from scratch.") + return i_max, True, False + + rmg_began, rmg_terminated = self.check_rmg_status() + arc_began, arc_terminated = self.check_arc_status() + + run_rmg = not rmg_began + run_arc = rmg_terminated and not arc_began + restart_rmg = rmg_began and not rmg_terminated + restart_arc = not run_rmg and not restart_rmg and arc_began and not arc_terminated + + if run_rmg: + self.logger.info(f"RMG has not run for iteration {i_max}. Preparing to start RMG.") + elif restart_rmg: + self.logger.info(f"RMG did not terminate successfully for iteration {i_max}. Preparing to restart RMG.") + elif run_arc: + self.logger.info(f"ARC has not run for iteration {i_max}. Preparing to start ARC.") + elif restart_arc: + self.logger.info(f"ARC did not terminate successfully for iteration {i_max}. Preparing to restart ARC.") + + text = 'restarting RMG' if restart_rmg else 'running RMG' if run_rmg else 'restarting ARC' if restart_arc else 'skipping RMG' + self.logger.info(f"\nRestarting T3 from iteration {i_max}: {text}.") + + if restart_arc: + i_max = self.handle_arc_restart(i_max) + run_rmg, restart_rmg = True, False + + return i_max, run_rmg, restart_rmg + def identify_iterations(self) -> int: + """ + Identify the latest iteration number and set paths. + + Returns: + int: The latest iteration number. + """ + i_max = 0 folders = tuple(os.walk(self.project_directory))[0][1] # returns a 3-tuple: (dirpath, dirnames, filenames) - iteration_folders = [folder for folder in folders if 'iteration_' in folder] - - if len(iteration_folders): - self.load_species_and_reactions() - i_max = max([int(folder.split('_')[1]) for folder in iteration_folders]) # get the latest iteration number - self.set_paths(iteration=i_max) - if i_max != 0 and os.path.isfile(self.paths['RMG log']): - # iteration 0 is reserved for ARC only if needed - with open(self.paths['RMG log'], 'r') as f: - lines = f.readlines() - for line in lines[::-1]: - if 'MODEL GENERATION COMPLETED' in line: - # RMG terminated, no need to regenerate the model - run_rmg_i = False - break - if os.path.isfile(self.paths['ARC log']) and (not run_rmg_i or i_max == 0): - # The ARC log file exists, and no need to run RMG (converged) or this is iteration 0 - with open(self.paths['ARC log'], 'r') as f: - lines = f.readlines() - for line in lines[::-1]: - if 'ARC execution terminated on' in line: - # ARC terminated as well, continue to the next iteration - i_max += 1 - run_rmg_i = True - break - else: - # ARC did not terminate, see if the restart file was generated - if os.path.isfile(self.paths['ARC restart']): - restart_arc_i = True - if i_max or not run_rmg_i or restart_arc_i: - rmg_text = ', using the completed RMG run from this iteration' if not run_rmg_i \ - else ', re-running RMG for this iteration' - arc_text = ', restarting the previous ARC run in this iteration' if restart_arc_i else '' - self.logger.log(f'\nRestarting T3 from iteration {i_max}{rmg_text}{arc_text}.\n') - if restart_arc_i: - self.run_arc(input_file_path=self.paths['ARC restart']) - self.process_arc_run() - i_max += 1 - run_rmg_i = True - - return i_max, run_rmg_i + iteration_folders = [folder for folder in folders + if folder.startswith('iteration_') and len(folder.split('_')) == 2 + and folder.split('_')[1].isdigit()] + if iteration_folders: + self.logger.info(f"Identified {len(iteration_folders)} existing iteration folders.") + i_max = max([int(folder.split('_')[1]) for folder in iteration_folders]) + self.set_paths(iteration=i_max) + return i_max + + def check_rmg_status(self) -> Tuple[bool, bool]: + """ + Check if RMG has successfully terminated. + + Returns: + Tuple[bool, bool]: + - Whether RMG already began running. + - Whether RMG terminated successfully. + """ + if os.path.isfile(self.paths['RMG log']): + with open(self.paths['RMG log'], 'r') as f: + for line in reversed(f.readlines()): + if 'MODEL GENERATION COMPLETED' in line: + return True, True + return True, False + return False, False + + def check_arc_status(self) -> Tuple[bool, bool]: + """ + Check if ARC has successfully terminated. + + Returns: + Tuple[bool, bool]: + - Whether ARC already began running. + - Whether ARC terminated successfully. + """ + if os.path.isfile(self.paths['ARC log']): + with open(self.paths['ARC log'], 'r') as f: + for line in reversed(f.readlines()): + if 'ARC execution terminated on' in line: + return True, True + if os.path.isfile(self.paths['ARC restart']): + return True, False + return False, False + + def handle_arc_restart(self, i_max: int) -> int: + """ + Handle an ARC restart. + + Args: + i_max (int): The current iteration number. + + Returns: + int: The updated iteration number. + """ + self.run_arc(input_file_path=self.paths['ARC restart']) + self.process_arc_run() + i_max += 1 + self.set_paths(iteration=i_max) + return i_max def check_arc_args(self): """ From 1b80838025cfa152f47b8cf2e7ea65032ae51f7d Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 16:09:54 +0200 Subject: [PATCH 38/40] f rmg runner ? --- t3/runners/rmg_runner.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/t3/runners/rmg_runner.py b/t3/runners/rmg_runner.py index 801dacd5..a5a829cd 100644 --- a/t3/runners/rmg_runner.py +++ b/t3/runners/rmg_runner.py @@ -298,7 +298,7 @@ def rmg_runner(rmg_input_file_path: str, elif rmg_execution_type == 'local': runner_counter = 0 rmg_errors = list() - converged, restart_rmg, run_rmg = False, restart_rmg, True + converged, run_rmg = False, True while run_rmg: runner_counter += 1 project_directory = os.path.abspath(os.path.dirname(rmg_input_file_path)) From 76b864beab86d615de3cfa4a519ce126da2aa593 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 17:23:09 +0200 Subject: [PATCH 39/40] f main idt --- t3/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/t3/main.py b/t3/main.py index 44752643..50138418 100755 --- a/t3/main.py +++ b/t3/main.py @@ -300,7 +300,7 @@ def execute(self): for species in self.rmg['species']: if species['observable'] or species['SA_observable']: self.sa_observables.append(species['label']) - if self.sa_observables: + if self.t3['sensitivity']['adapter'] is not None and self.sa_observables: simulate_adapter = simulate_factory(simulate_method=self.t3['sensitivity']['adapter'], t3=self.t3, rmg=self.rmg, From f9a928280162d779a5f1e501a8437296b720205c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 4 Dec 2024 17:23:15 +0200 Subject: [PATCH 40/40] f schema --- t3/schema.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/t3/schema.py b/t3/schema.py index 9bf0e257..f885bf1b 100644 --- a/t3/schema.py +++ b/t3/schema.py @@ -100,7 +100,7 @@ class T3Sensitivity(BaseModel): """ A class for validating input.T3.sensitivity arguments """ - adapter: constr(max_length=255) = 'RMGConstantTP' + adapter: Optional[constr(max_length=255)] = 'RMGConstantTP' atol: confloat(gt=0, lt=1e-1) = 1e-6 rtol: confloat(gt=0, lt=1e-1) = 1e-4 global_observables: Optional[List[str]] = None # ['IDT', 'ESR', 'SL'] @@ -117,9 +117,9 @@ class Config: @validator('adapter') def check_adapter(cls, value): """T3Sensitivity.adapter validator""" - if value not in _registered_simulate_adapters.keys(): + if value not in _registered_simulate_adapters.keys() and value is not None: raise ValueError( - f'The "T3 sensitivity adapter" argument of {value} was not present in the keys for the ' + f'The sensitivity adapter argument "{value}" was not present in the keys for the ' f'_registered_simulate_adapters dictionary: {list(_registered_simulate_adapters.keys())}' f'\nPlease check that the simulate adapter was registered properly.') return value