species(
    label = 'C3H7O2(77)(76)',
    structure = SMILES('CCCO[O]'),
    E0 = (-58.7349,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180],'cm^-1')),
        HinderedRotor(inertia=(0.153611,'amu*angstrom^2'), symmetry=1, barrier=(3.53182,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153632,'amu*angstrom^2'), symmetry=1, barrier=(3.53231,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.153656,'amu*angstrom^2'), symmetry=1, barrier=(3.53285,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3494.2,'J/mol'), sigma=(6.02528,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15077,0.0341093,-6.28775e-06,-1.16905e-08,5.70826e-12,-6992.04,19.9651], Tmin=(100,'K'), Tmax=(1072.55,'K')), NASAPolynomial(coeffs=[8.78442,0.0227415,-9.09063e-06,1.67579e-09,-1.16717e-13,-9184.16,-16.0886], Tmin=(1072.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.7349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), label="""npropylperoxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'QOOH_1(97)(96)',
    structure = SMILES('[CH2]CCOO'),
    E0 = (8.94627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180],'cm^-1')),
        HinderedRotor(inertia=(0.70243,'amu*angstrom^2'), symmetry=1, barrier=(16.1502,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00765312,'amu*angstrom^2'), symmetry=1, barrier=(3.30338,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143698,'amu*angstrom^2'), symmetry=1, barrier=(3.3039,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143056,'amu*angstrom^2'), symmetry=1, barrier=(3.28914,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3494.2,'J/mol'), sigma=(6.02528,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=545.79 K, Pc=36.25 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73075,0.0457841,-3.51689e-05,1.42448e-08,-2.36091e-12,1161.01,22.4746], Tmin=(100,'K'), Tmax=(1415.64,'K')), NASAPolynomial(coeffs=[10.8294,0.0200752,-7.92782e-06,1.41611e-09,-9.53843e-14,-1415.06,-24.5835], Tmin=(1415.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(8.94627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""QOOH_1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'O2(2)(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C3H7(69)(68)',
    structure = SMILES('[CH2]CC'),
    E0 = (87.0621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0928812,'amu*angstrom^2'), symmetry=1, barrier=(2.13552,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.092914,'amu*angstrom^2'), symmetry=1, barrier=(2.13628,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (43.0877,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.02815,0.0147023,2.4051e-05,-3.66738e-08,1.38611e-11,10512.1,12.4699], Tmin=(100,'K'), Tmax=(984.464,'K')), NASAPolynomial(coeffs=[6.16543,0.0184495,-6.79029e-06,1.23049e-09,-8.63866e-14,9095.06,-6.67607], Tmin=(984.464,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.0621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""npropyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2(S)(21)(22)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C2H5O2(37)(38)',
    structure = SMILES('CCO[O]'),
    E0 = (-44.1258,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.128841,'amu*angstrom^2'), symmetry=1, barrier=(10.7233,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.128216,'amu*angstrom^2'), symmetry=1, barrier=(10.6903,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.50099,0.00687965,4.74144e-05,-6.92287e-08,2.87395e-11,-5395.48,7.9149], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[8.88872,0.0135833,-4.91117e-06,7.92343e-10,-4.73526e-14,-7441.07,-19.079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-44.1258,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH3CH2OO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'HO2(8)(9)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C3H6(83)(82)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C3H7O(296)(295)',
    structure = SMILES('CCC[O]'),
    E0 = (-50.3873,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,553.578,4000],'cm^-1')),
        HinderedRotor(inertia=(0.953814,'amu*angstrom^2'), symmetry=1, barrier=(21.9301,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.537925,'amu*angstrom^2'), symmetry=1, barrier=(12.368,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (59.0871,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3345.35,'J/mol'), sigma=(5.82591,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=522.54 K, Pc=38.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49,0.0272741,1.66473e-06,-1.66154e-08,7.01484e-12,-6000.76,15.8164], Tmin=(100,'K'), Tmax=(1050.44,'K')), NASAPolynomial(coeffs=[7.46142,0.0213308,-8.39407e-06,1.53869e-09,-1.07024e-13,-7761.72,-11.8231], Tmin=(1050.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-50.3873,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), label="""npropoxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'S(105)(104)',
    structure = SMILES('C=CCOO'),
    E0 = (-69.8212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.48985,'amu*angstrom^2'), symmetry=1, barrier=(11.2626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489773,'amu*angstrom^2'), symmetry=1, barrier=(11.2608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489974,'amu*angstrom^2'), symmetry=1, barrier=(11.2655,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3494.07,'J/mol'), sigma=(5.81539,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=545.77 K, Pc=40.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84686,0.0510074,-6.52616e-05,5.25166e-08,-1.77878e-11,-8323.49,18.0257], Tmin=(100,'K'), Tmax=(775.706,'K')), NASAPolynomial(coeffs=[6.14842,0.0261422,-1.19895e-05,2.27271e-09,-1.57396e-13,-8910.1,-1.11392], Tmin=(775.706,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-69.8212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), label="""CH2CHCH2OOH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H4(19)(20)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2OOH(33)(34)',
    structure = SMILES('[CH2]OO'),
    E0 = (52.1952,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(2.16183,'amu*angstrom^2'), symmetry=1, barrier=(49.7048,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (47.0333,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.13,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K'))], Tmin=(200,'K'), Tmax=(2500,'K'), E0=(52.1952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), label="""CH2OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C2H5O2(43)(43)',
    structure = SMILES('[CH2]COO'),
    E0 = (32.3724,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.00649795,'amu*angstrom^2'), symmetry=1, barrier=(11.0626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.27754,'amu*angstrom^2'), symmetry=1, barrier=(29.3733,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.21476,'amu*angstrom^2'), symmetry=1, barrier=(73.9135,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (61.0599,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3284.22,'J/mol'), sigma=(4.037,'angstroms'), dipoleMoment=(1.3,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[5.07456,0.013239,2.53759e-05,-4.3809e-08,1.89062e-11,3710.63,2.7229], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[9.4138,0.0133542,-4.68068e-06,7.43231e-10,-4.39824e-14,1984.6,-22.4517], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.3724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), label="""CH2CH2OOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC[CH]OO(4023)',
    structure = SMILES('CC[CH]OO'),
    E0 = (-12.2999,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,3450.78],'cm^-1')),
        HinderedRotor(inertia=(0.260373,'amu*angstrom^2'), symmetry=1, barrier=(19.677,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0914594,'amu*angstrom^2'), symmetry=1, barrier=(6.89857,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.091508,'amu*angstrom^2'), symmetry=1, barrier=(6.89783,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.579236,'amu*angstrom^2'), symmetry=1, barrier=(43.4214,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.0636,0.044242,-3.39822e-05,1.47138e-08,-2.76754e-12,-1411.09,19.1984], Tmin=(100,'K'), Tmax=(1201.26,'K')), NASAPolynomial(coeffs=[7.51863,0.0260778,-1.1301e-05,2.12649e-09,-1.4797e-13,-2721.69,-8.11931], Tmin=(1201.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.2999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH)"""),
)

species(
    label = 'QOOH_2(5651)',
    structure = SMILES('C[CH]COO'),
    E0 = (0.506212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03865,0.0408811,-2.67535e-05,9.01763e-09,-1.26357e-12,133.04,21.7174], Tmin=(100,'K'), Tmax=(1602.59,'K')), NASAPolynomial(coeffs=[9.65917,0.0218605,-8.95035e-06,1.61158e-09,-1.08232e-13,-2309.46,-18.6411], Tmin=(1602.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.506212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), label="""QOOH_2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H5(27)(28)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]O[O](1428)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.805,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2219.2,2221.31],'cm^-1')),
        HinderedRotor(inertia=(0.156598,'amu*angstrom^2'), symmetry=1, barrier=(14.2064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.45042,0.0115293,-8.64543e-06,3.98163e-09,-7.73155e-13,24893.2,10.7919], Tmin=(100,'K'), Tmax=(1212.82,'K')), NASAPolynomial(coeffs=[5.07483,0.00617178,-2.01911e-06,3.39169e-10,-2.23136e-14,24499.1,2.64172], Tmin=(1212.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.805,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(ROOJ) + radical(CsJOOH)"""),
)

species(
    label = 'CH3(15)(16)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CO[O](1430)',
    structure = SMILES('[CH2]CO[O]'),
    E0 = (188.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.0676416,'amu*angstrom^2'), symmetry=1, barrier=(11.1524,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000766328,'amu*angstrom^2'), symmetry=1, barrier=(8.70093,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.052,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.83949,0.0210173,-4.14404e-06,-8.74986e-09,4.63377e-12,22685.1,18.0793], Tmin=(100,'K'), Tmax=(1017.31,'K')), NASAPolynomial(coeffs=[7.90625,0.0110099,-4.00757e-06,7.40873e-10,-5.2804e-14,21141.1,-8.97353], Tmin=(1017.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C[CH]CO[O](5492)',
    structure = SMILES('C[CH]CO[O]'),
    E0 = (151.534,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,4000],'cm^-1')),
        HinderedRotor(inertia=(0.248837,'amu*angstrom^2'), symmetry=1, barrier=(5.72126,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.248652,'amu*angstrom^2'), symmetry=1, barrier=(5.717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.248707,'amu*angstrom^2'), symmetry=1, barrier=(5.71827,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24811,0.0410859,-4.15986e-05,2.81246e-08,-8.40498e-12,18286.1,21.4524], Tmin=(100,'K'), Tmax=(790.473,'K')), NASAPolynomial(coeffs=[5.47521,0.0247549,-1.06073e-05,1.98571e-09,-1.37648e-13,17776,6.64247], Tmin=(790.473,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(CCJCOOH)"""),
)

species(
    label = 'CC[CH]O[O](3987)',
    structure = SMILES('CC[CH]O[O]'),
    E0 = (139.702,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,203.604],'cm^-1')),
        HinderedRotor(inertia=(0.23846,'amu*angstrom^2'), symmetry=1, barrier=(7.01475,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.238412,'amu*angstrom^2'), symmetry=1, barrier=(7.01468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000885459,'amu*angstrom^2'), symmetry=1, barrier=(7.01467,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20785,0.0420296,-4.3379e-05,3.01324e-08,-9.24759e-12,16864.4,19.4406], Tmin=(100,'K'), Tmax=(771.405,'K')), NASAPolynomial(coeffs=[5.43298,0.0253065,-1.08618e-05,2.03087e-09,-1.40556e-13,16366.8,4.71818], Tmin=(771.405,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(139.702,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCsJOOH) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CCO[O](4258)',
    structure = SMILES('[CH2]CCO[O]'),
    E0 = (156.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3000,3100,440,815,1455,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,4000],'cm^-1')),
        HinderedRotor(inertia=(0.220118,'amu*angstrom^2'), symmetry=1, barrier=(5.06095,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219777,'amu*angstrom^2'), symmetry=1, barrier=(5.05312,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.220167,'amu*angstrom^2'), symmetry=1, barrier=(5.06207,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.30676,0.0392487,-3.42473e-05,1.87089e-08,-4.51416e-12,18865.7,20.7232], Tmin=(100,'K'), Tmax=(960.527,'K')), NASAPolynomial(coeffs=[6.03959,0.023704,-9.97259e-06,1.86101e-09,-1.29188e-13,18148.6,2.86467], Tmin=(960.527,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(ROOJ)"""),
)

species(
    label = 'OH(5)(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]CC[O](5416)',
    structure = SMILES('[CH2]CC[O]'),
    E0 = (158.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,1593.06,1593.55],'cm^-1')),
        HinderedRotor(inertia=(0.00365659,'amu*angstrom^2'), symmetry=1, barrier=(6.58742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.286435,'amu*angstrom^2'), symmetry=1, barrier=(6.5857,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.12516,0.0202321,6.22909e-07,-6.19709e-09,1.72051e-12,19042.6,16.7651], Tmin=(100,'K'), Tmax=(1581.53,'K')), NASAPolynomial(coeffs=[6.24601,0.0215747,-9.41021e-06,1.72471e-09,-1.15418e-13,16900.4,-3.37344], Tmin=(1581.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[CH2](1090)',
    structure = SMILES('[CH2]C[CH2]'),
    E0 = (290.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.000703322,'amu*angstrom^2'), symmetry=1, barrier=(7.98556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0167612,'amu*angstrom^2'), symmetry=1, barrier=(29.9599,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.12863,0.0145638,1.31003e-05,-2.16419e-08,7.8594e-12,34974.2,14.113], Tmin=(100,'K'), Tmax=(1043.7,'K')), NASAPolynomial(coeffs=[5.43609,0.0169627,-6.50459e-06,1.20126e-09,-8.4342e-14,33880.3,-0.0512239], Tmin=(1043.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

species(
    label = 'C2H4(T)(890)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][CH]COO(5652)',
    structure = SMILES('[CH2][CH]COO'),
    E0 = (204.775,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.00480391,'amu*angstrom^2'), symmetry=1, barrier=(2.8615,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124446,'amu*angstrom^2'), symmetry=1, barrier=(2.86127,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124449,'amu*angstrom^2'), symmetry=1, barrier=(2.86133,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124438,'amu*angstrom^2'), symmetry=1, barrier=(2.86108,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12915,0.0440999,-4.25342e-05,2.44512e-08,-6.06471e-12,24693.7,22.9094], Tmin=(100,'K'), Tmax=(944.857,'K')), NASAPolynomial(coeffs=[6.84545,0.024134,-1.08377e-05,2.08721e-09,-1.4749e-13,23802.4,0.423438], Tmin=(944.857,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.775,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCOOH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[CH]OO(4004)',
    structure = SMILES('[CH2]C[CH]OO'),
    E0 = (192.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,2231.21],'cm^-1')),
        HinderedRotor(inertia=(0.0524783,'amu*angstrom^2'), symmetry=1, barrier=(9.85888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0193288,'amu*angstrom^2'), symmetry=1, barrier=(3.51823,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.15169,'amu*angstrom^2'), symmetry=1, barrier=(3.48765,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.99007,'amu*angstrom^2'), symmetry=1, barrier=(45.7557,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09557,0.0449449,-4.38708e-05,2.57348e-08,-6.52716e-12,23271.7,20.8749], Tmin=(100,'K'), Tmax=(925.066,'K')), NASAPolynomial(coeffs=[6.76412,0.0247575,-1.1136e-05,2.14313e-09,-1.51319e-13,22407.9,-1.28434], Tmin=(925.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(CCsJOOH)"""),
)

species(
    label = 'oxetane(5653)',
    structure = SMILES('C1COC1'),
    E0 = (-91.7532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.47569,-0.00369706,8.7065e-05,-1.05609e-07,3.87161e-11,-11002.7,11.3085], Tmin=(100,'K'), Tmax=(960.537,'K')), NASAPolynomial(coeffs=[8.01392,0.016513,-5.56902e-06,1.07256e-09,-8.24746e-14,-13678.7,-19.7945], Tmin=(960.537,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-91.7532,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), label="""oxetane""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]CCCO(5654)',
    structure = SMILES('[O]CCCO'),
    E0 = (-214.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (75.0865,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05137,0.0482537,-6.19208e-05,5.72112e-08,-2.18955e-11,-25730.3,20.6204], Tmin=(100,'K'), Tmax=(815.087,'K')), NASAPolynomial(coeffs=[2.69253,0.0341488,-1.5797e-05,2.9916e-09,-2.06359e-13,-25470.8,19.8912], Tmin=(815.087,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-214.474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ)"""),
)

species(
    label = '[CH]CCOO(5655)',
    structure = SMILES('[CH]CCOO'),
    E0 = (247.329,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,320.671,321.061,1351.39,1353.58],'cm^-1')),
        HinderedRotor(inertia=(0.00164067,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00166842,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13431,'amu*angstrom^2'), symmetry=1, barrier=(9.73362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132096,'amu*angstrom^2'), symmetry=1, barrier=(9.73538,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92275,0.045598,-4.03983e-05,1.93856e-08,-3.83587e-12,29821.7,20.5537], Tmin=(100,'K'), Tmax=(1193.06,'K')), NASAPolynomial(coeffs=[9.46509,0.0203106,-8.60528e-06,1.62007e-09,-1.13197e-13,28022,-17.1651], Tmin=(1193.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(247.329,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet)"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (93.5627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (107.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (67.1621,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (29.2128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (314.679,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (324.508,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (363.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (351.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (368.158,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (375.736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (64.2751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (192.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (149.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (123.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (160.825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (130.374,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (186.447,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (293.175,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (368.158,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (370.341,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (416.568,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (404.735,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (84.8022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (125.261,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (413.935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (459.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C3H7O2(77)(76)'],
    products = ['O2(2)(2)', 'C3H7(69)(68)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(1.52e+23,'s^-1'), n=-2.71, Ea=(36.4,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 2 C3H7O2 <=> O2 + C3H7 in R_Recombination/training
This reaction matched rate rule [C_rad/H2/Cs;O2_birad]
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C3H7O2(77)(76)'],
    products = ['CC[CH]OO(4023)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.44e+09,'s^-1'), n=1.17, Ea=(165.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 242 C3H7O2 <=> C3H7O2-2 in intra_H_migration/training
This reaction matched rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C3H7O2(77)(76)'],
    products = ['QOOH_2(5651)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4e+08,'s^-1'), n=1.1, Ea=(125.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 249 C3H7O2-7 <=> C3H7O2-8 in intra_H_migration/training
This reaction matched rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeC]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C3H7O2(77)(76)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.07e+06,'s^-1'), n=1.55, Ea=(87.9477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 255 C3H7O2-9 <=> C3H7O2-10 in intra_H_migration/training
This reaction matched rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_2H]
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H5(27)(28)', '[CH2]O[O](1428)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.33778e+08,'m^3/(mol*s)'), n=-0.3495, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;C_pri_rad] for rate rule [C_rad/H2/Cs;C_rad/H2/O]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH3(15)(16)', '[CH2]CO[O](1430)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(0.085772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 10 used for C_methyl;C_rad/H2/Cs
Exact match found for rate rule [C_methyl;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['H(3)(3)', 'C[CH]CO[O](5492)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(3)(3)', 'CC[CH]O[O](3987)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['H(3)(3)', '[CH2]CCO[O](4258)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.48677e-12,'cm^3/(molecule*s)'), n=0.6, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 18 used for C_rad/H2/Cs;H_rad
Exact match found for rate rule [C_rad/H2/Cs;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -3.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['CH2(S)(21)(22)', 'C2H5O2(37)(38)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['C3H7O2(77)(76)'],
    products = ['HO2(8)(9)', 'C3H6(83)(82)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(9.58e+07,'s^-1'), n=1.46, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C3H7O2 <=> C3H6 + HO2 in HO2_Elimination_from_PeroxyRadical/training
This reaction matched rate rule [R2OO_HNd_2H]
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction12',
    reactants = ['O(4)(4)', 'C3H7O(296)(295)'],
    products = ['C3H7O2(77)(76)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""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."""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'S(105)(104)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.73e+08,'cm^3/(mol*s)'), n=1.583, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2832 used for Cds-Cs\O2s/H_Cds-HH;HJ
Exact match found for rate rule [Cds-Cs\O2s/H_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(19)(20)', 'CH2OOH(33)(34)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(4.82e+10,'cm^3/(mol*s)','*|/',5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""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"""),
)

reaction(
    label = 'reaction15',
    reactants = ['QOOH_1(97)(96)'],
    products = ['QOOH_2(5651)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['CC[CH]OO(4023)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6e-15,'s^-1'), n=8.23, Ea=(142.674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 343 used for R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeO;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['OH(5)(5)', '[CH2]CC[O](5416)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 103 used for O_pri_rad;O_rad/NonDe
Exact match found for rate rule [O_pri_rad;O_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['HO2(8)(9)', '[CH2]C[CH2](1090)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(5.1779e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;C_rad/H2/Cs] + [O_rad/NonDe;Cs_rad] for rate rule [O_rad/NonDe;C_rad/H2/Cs]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(3)(3)', '[CH2]CCO[O](4258)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2OOH(33)(34)', 'C2H4(T)(890)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(9.37801e+06,'m^3/(mol*s)'), n=0.124131, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Y_rad] for rate rule [C_rad/H2/O;Y_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.2 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(3)(3)', '[CH2][CH]COO(5652)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['H(3)(3)', '[CH2]C[CH]OO(4004)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['QOOH_1(97)(96)'],
    products = ['OH(5)(5)', 'oxetane(5653)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4.47e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 7 used for R3OO_SS;C_pri_rad_intra;OOH
Exact match found for rate rule [R3OO_SS;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['QOOH_1(97)(96)'],
    products = ['[O]CCCO(5654)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(4.47e+10,'s^-1'), n=0, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 C3H7O2-3 <=> C3H7O2-4 in intra_OH_migration/training
This reaction matched rate rule [R3OOH_SS;C_rad_out_2H]
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(17)(18)', 'C2H5O2(43)(43)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""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 -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['H(3)(3)', '[CH]CCOO(5655)'],
    products = ['QOOH_1(97)(96)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '366',
    isomers = [
        'C3H7O2(77)(76)',
        'QOOH_1(97)(96)',
    ],
    reactants = [
        ('O2(2)(2)', 'C3H7(69)(68)'),
        ('CH2(S)(21)(22)', 'C2H5O2(37)(38)'),
        ('HO2(8)(9)', 'C3H6(83)(82)'),
        ('O(4)(4)', 'C3H7O(296)(295)'),
        ('H(3)(3)', 'S(105)(104)'),
        ('C2H4(19)(20)', 'CH2OOH(33)(34)'),
        ('CH2(17)(18)', 'C2H5O2(43)(43)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '366',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

