species(
    label = 'C=CCCO[O](18936)',
    structure = SMILES('C=CCCO[O]'),
    E0 = (47.1604,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,492.5,1135,1000,3010,987.5,1337.5,450,1655,298.357,298.357],'cm^-1')),
        HinderedRotor(inertia=(0.140982,'amu*angstrom^2'), symmetry=1, barrier=(8.90554,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140985,'amu*angstrom^2'), symmetry=1, barrier=(8.90553,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.140984,'amu*angstrom^2'), symmetry=1, barrier=(8.90556,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78921,0.0500882,-3.88302e-05,1.69695e-08,-3.21685e-12,5750.37,22.2383], Tmin=(100,'K'), Tmax=(1196.22,'K')), NASAPolynomial(coeffs=[8.04098,0.029183,-1.26159e-05,2.35987e-09,-1.6353e-13,4254.68,-9.04295], Tmin=(1196.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.1604,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'HO2(10)',
    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 = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'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=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C1CCOO1(22922)',
    structure = SMILES('[CH2]C1CCOO1'),
    E0 = (53.119,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95638,0.0288101,4.75152e-05,-9.21357e-08,4.17196e-11,6477.61,19.4925], Tmin=(100,'K'), Tmax=(885.756,'K')), NASAPolynomial(coeffs=[15.0979,0.013278,-3.7941e-07,-2.42528e-10,2.11758e-14,2430.82,-52.0158], Tmin=(885.756,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.119,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(12dioxolane) + radical(CJCOOH)"""),
)

species(
    label = 'C=CC[CH]OO(1931)',
    structure = SMILES('C=CC[CH]OO'),
    E0 = (83.7382,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,180,1544.02],'cm^-1')),
        HinderedRotor(inertia=(0.68936,'amu*angstrom^2'), symmetry=1, barrier=(15.8497,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.685354,'amu*angstrom^2'), symmetry=1, barrier=(15.7576,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(5.20297,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.818608,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60568,0.0554494,-4.7278e-05,2.24922e-08,-4.60428e-12,10155.2,22.2921], Tmin=(100,'K'), Tmax=(1121.97,'K')), NASAPolynomial(coeffs=[8.60356,0.0305008,-1.39231e-05,2.67291e-09,-1.88084e-13,8584.96,-12.2739], Tmin=(1121.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.7382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOOH)"""),
)

species(
    label = '[CH2]C=CCOO(18409)',
    structure = SMILES('C=C[CH]COO'),
    E0 = (12.0724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11147,0.0598982,-4.95052e-05,2.0861e-08,-3.56649e-12,1558.8,21.1123], Tmin=(100,'K'), Tmax=(1377.47,'K')), NASAPolynomial(coeffs=[13.4642,0.0240277,-1.04442e-05,1.95643e-09,-1.35485e-13,-1844.32,-42.4384], Tmin=(1377.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.0724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(C=CCJCO)"""),
)

species(
    label = 'C=[C]CCOO(22923)',
    structure = SMILES('C=[C]CCOO'),
    E0 = (132.998,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,3615,1310,387.5,850,1000,2950,3100,1380,975,1025,1650,344.377,344.941],'cm^-1')),
        HinderedRotor(inertia=(0.105522,'amu*angstrom^2'), symmetry=1, barrier=(8.8946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.105342,'amu*angstrom^2'), symmetry=1, barrier=(8.90078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.184861,'amu*angstrom^2'), symmetry=1, barrier=(15.6072,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.535388,'amu*angstrom^2'), symmetry=1, barrier=(45.228,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57382,0.0571544,-5.42949e-05,3.01433e-08,-7.2475e-12,16080.1,22.7382], Tmin=(100,'K'), Tmax=(969.418,'K')), NASAPolynomial(coeffs=[7.79986,0.031465,-1.45459e-05,2.8084e-09,-1.98323e-13,14872.9,-7.10554], Tmin=(969.418,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.998,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCCOO(22924)',
    structure = SMILES('[CH]=CCCOO'),
    E0 = (142.252,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,3615,1310,387.5,850,1000,3010,987.5,1337.5,450,1655,262.794],'cm^-1')),
        HinderedRotor(inertia=(0.260114,'amu*angstrom^2'), symmetry=1, barrier=(12.7354,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.393536,'amu*angstrom^2'), symmetry=1, barrier=(19.2849,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.151219,'amu*angstrom^2'), symmetry=1, barrier=(7.40108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.788775,'amu*angstrom^2'), symmetry=1, barrier=(38.6414,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.46538,0.05701,-4.99701e-05,2.37906e-08,-4.75109e-12,17199.1,23.0468], Tmin=(100,'K'), Tmax=(1167.9,'K')), NASAPolynomial(coeffs=[9.9958,0.0277942,-1.24472e-05,2.37198e-09,-1.66304e-13,15206.5,-19.4317], Tmin=(1167.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.252,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'O2(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 = 'buten3yl1(363)',
    structure = SMILES('[CH2]CC=C'),
    E0 = (191.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,345.95],'cm^-1')),
        HinderedRotor(inertia=(0.0750762,'amu*angstrom^2'), symmetry=1, barrier=(6.3755,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0750726,'amu*angstrom^2'), symmetry=1, barrier=(6.37551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0984,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.48601,0.0277403,-7.5101e-07,-1.39971e-08,6.14188e-12,23115.6,15.6915], Tmin=(100,'K'), Tmax=(1051,'K')), NASAPolynomial(coeffs=[7.36564,0.0210619,-8.1931e-06,1.49014e-09,-1.03098e-13,21433,-11.2175], Tmin=(1051,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), label="""buten3yl1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCH2(74)',
    structure = SMILES('[CH2]C=C'),
    E0 = (156.927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.332071,'amu*angstrom^2'), symmetry=1, barrier=(25.4373,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2161.77,'J/mol'), sigma=(4.85,'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=[3.29606,0.00579326,4.33883e-05,-5.99838e-08,2.33791e-11,18908.2,9.02024], Tmin=(100,'K'), Tmax=(942.201,'K')), NASAPolynomial(coeffs=[8.0689,0.0101832,-2.84768e-06,5.00815e-10,-3.79574e-14,16914.6,-19.5287], Tmin=(942.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""allyl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[O](92)',
    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(CsJOOH) + radical(ROOJ)"""),
)

species(
    label = '[CH2]CO[O](98)',
    structure = SMILES('[CH2]CO[O]'),
    E0 = (188.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3000,3100,440,815,1455,1000],'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'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3348.37,'J/mol'), sigma=(5.70911,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=523.01 K, Pc=40.83 bar (from Joback method)"""),
    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 = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'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=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'H(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 = '[CH2]C=CCO[O](18411)',
    structure = SMILES('C=C[CH]CO[O]'),
    E0 = (164.077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,492.5,1135,1000,3025,407.5,1350,352.5,222.904,223.009],'cm^-1')),
        HinderedRotor(inertia=(0.847933,'amu*angstrom^2'), symmetry=1, barrier=(29.9074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.455357,'amu*angstrom^2'), symmetry=1, barrier=(16.0984,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.112,'amu*angstrom^2'), symmetry=1, barrier=(74.4862,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3637.68,'J/mol'), sigma=(6.13113,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.20 K, Pc=35.81 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.52178,0.0546104,-4.85103e-05,2.32517e-08,-4.62538e-12,19823,20.3981], Tmin=(100,'K'), Tmax=(1182.16,'K')), NASAPolynomial(coeffs=[10.2752,0.024992,-1.09285e-05,2.05781e-09,-1.43343e-13,17753.4,-23.2968], Tmin=(1182.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = 'C=CC[CH]O[O](20601)',
    structure = SMILES('C=CC[CH]O[O]'),
    E0 = (235.743,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,492.5,1135,1000,3010,987.5,1337.5,450,1655,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.117932,'amu*angstrom^2'), symmetry=1, barrier=(2.7115,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.120618,'amu*angstrom^2'), symmetry=1, barrier=(2.77325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.907543,'amu*angstrom^2'), symmetry=1, barrier=(20.8662,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.73253,0.0533977,-5.709e-05,3.82233e-08,-1.11035e-11,28431.8,22.6013], Tmin=(100,'K'), Tmax=(816.273,'K')), NASAPolynomial(coeffs=[6.58373,0.0296261,-1.34085e-05,2.54894e-09,-1.77913e-13,27639.8,0.181744], Tmin=(816.273,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.743,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = 'C=[C]CCO[O](20911)',
    structure = SMILES('C=[C]CCO[O]'),
    E0 = (285.002,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,492.5,1135,1000,2950,3100,1380,975,1025,1650,230.437,230.457],'cm^-1')),
        HinderedRotor(inertia=(0.193429,'amu*angstrom^2'), symmetry=1, barrier=(7.2877,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.193292,'amu*angstrom^2'), symmetry=1, barrier=(7.2884,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.19356,'amu*angstrom^2'), symmetry=1, barrier=(7.28838,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.60861,0.0564138,-6.97491e-05,5.47089e-08,-1.82104e-11,34360.4,23.3625], Tmin=(100,'K'), Tmax=(769.81,'K')), NASAPolynomial(coeffs=[6.41494,0.0294552,-1.33525e-05,2.51982e-09,-1.74225e-13,33679.2,1.81406], Tmin=(769.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.002,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CCCO[O](20913)',
    structure = SMILES('[CH]=CCCO[O]'),
    E0 = (294.257,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,492.5,1135,1000,3010,987.5,1337.5,450,1655,192.711],'cm^-1')),
        HinderedRotor(inertia=(0.34864,'amu*angstrom^2'), symmetry=1, barrier=(9.40122,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.37968,'amu*angstrom^2'), symmetry=1, barrier=(9.40763,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.375633,'amu*angstrom^2'), symmetry=1, barrier=(9.39921,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.6839,0.0538551,-5.58307e-05,3.42548e-08,-8.92905e-12,35471.8,23.0288], Tmin=(100,'K'), Tmax=(911.006,'K')), NASAPolynomial(coeffs=[7.72316,0.0273379,-1.21687e-05,2.30285e-09,-1.60621e-13,34371.5,-5.54409], Tmin=(911.006,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(294.257,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]1CCOOC1(22925)',
    structure = SMILES('[CH]1CCOOC1'),
    E0 = (43.9595,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.19284,0.0236795,5.77727e-05,-9.83382e-08,4.26396e-11,5367.32,18.0958], Tmin=(100,'K'), Tmax=(892.272,'K')), NASAPolynomial(coeffs=[13.3653,0.0164069,-1.97444e-06,7.73182e-11,-1.75406e-15,1669.27,-44.0816], Tmin=(892.272,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(43.9595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxane) + radical(CCJCOOH)"""),
)

species(
    label = 'O(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 = 'C=CCC[O](1706)',
    structure = SMILES('C=CCC[O]'),
    E0 = (49.3559,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,263.602,264.656,1655.13],'cm^-1')),
        HinderedRotor(inertia=(0.107573,'amu*angstrom^2'), symmetry=1, barrier=(5.36373,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.109574,'amu*angstrom^2'), symmetry=1, barrier=(5.3866,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.54294,0.034052,-1.45097e-05,2.03585e-09,1.5555e-14,5986.72,18.8853], Tmin=(100,'K'), Tmax=(2019.44,'K')), NASAPolynomial(coeffs=[12.9947,0.0193782,-8.08802e-06,1.39415e-09,-8.80057e-14,536.132,-41.9277], Tmin=(2019.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.3559,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

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 = '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"""),
)

transitionState(
    label = 'TS1',
    E0 = (186.53,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (67.3134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (213.432,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (149.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (174.784,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (204.559,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (183.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (363.733,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (475.691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (381.633,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (447.535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (496.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (506.049,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (71.1825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (292.361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=CCCO[O](18936)'],
    products = ['HO2(10)', 'butadiene13(2459)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(1.91635e+11,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_HDe_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=CCCO[O](18936)'],
    products = ['[CH2]C1CCOO1(22922)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.39386e+06,'s^-1'), n=0.986667, Ea=(20.1529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=CCCO[O](18936)'],
    products = ['C=CC[CH]OO(1931)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.66e+08,'s^-1'), n=1.28, Ea=(166.272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 241 used for R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=CCCO[O](18936)'],
    products = ['[CH2]C=CCOO(18409)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(657459,'s^-1'), n=1.87237, Ea=(102.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=[C]CCOO(22923)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(67170.6,'s^-1'), n=1.77845, Ea=(41.7861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;XH_out] for rate rule [R5H_SSSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=CCCOO(22924)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(13085.7,'s^-1'), n=1.78967, Ea=(62.3074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;XH_out] for rate rule [R6H_DSSSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['O2(2)', 'buten3yl1(363)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(8.21765e+07,'m^3/(mol*s)'), n=-0.529675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2CHCH2(74)', '[CH2]O[O](92)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.89206e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cd;C_pri_rad] for rate rule [C_rad/H2/Cd;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CO[O](98)', 'C2H3(30)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/Cs]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)', '[CH2]C=CCO[O](18411)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)', 'C=CC[CH]O[O](20601)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['H(3)', 'C=[C]CCO[O](20911)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)', '[CH]=CCCO[O](20913)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=CCCO[O](18936)'],
    products = ['[CH]1CCOOC1(22925)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(456747,'s^-1'), n=1.15607, Ea=(24.022,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_pri_2H;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['O(4)', 'C=CCC[O](1706)'],
    products = ['C=CCCO[O](18936)'],
    transitionState = 'TS15',
    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."""),
)

network(
    label = '3531',
    isomers = [
        'C=CCCO[O](18936)',
    ],
    reactants = [
        ('HO2(10)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3531',
    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,
)

