species(
    label = '[CH2]OC([CH2])C=C(18942)',
    structure = SMILES('[CH2]OC([CH2])C=C'),
    E0 = (225.512,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,180,180,567.845],'cm^-1')),
        HinderedRotor(inertia=(0.0533321,'amu*angstrom^2'), symmetry=1, barrier=(12.2012,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0533261,'amu*angstrom^2'), symmetry=1, barrier=(12.2013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10152,'amu*angstrom^2'), symmetry=1, barrier=(12.2013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.053335,'amu*angstrom^2'), symmetry=1, barrier=(12.2012,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.885471,0.06699,-6.57955e-05,3.41639e-08,-7.15714e-12,27236.3,25.0328], Tmin=(100,'K'), Tmax=(1148.24,'K')), NASAPolynomial(coeffs=[13.0988,0.0244437,-1.02153e-05,1.89403e-09,-1.31207e-13,24431.5,-35.5777], Tmin=(1148.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(225.512,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CsJOCC2) + radical(CJC(C)OC)"""),
)

species(
    label = 'CH2O(15)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '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 = 'CH2OCHCH2(566)',
    structure = SMILES('[CH2]OC=C'),
    E0 = (76.6924,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,319.986,320.005],'cm^-1')),
        HinderedRotor(inertia=(0.0016457,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.277681,'amu*angstrom^2'), symmetry=1, barrier=(20.1806,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2900.74,'J/mol'), sigma=(5.09846,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=453.09 K, Pc=49.66 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.59643,0.0244142,9.3695e-07,-1.83877e-08,8.69513e-12,9280.22,14.7231], Tmin=(100,'K'), Tmax=(988.882,'K')), NASAPolynomial(coeffs=[9.07407,0.0132332,-4.8876e-06,8.99482e-10,-6.42037e-14,7264.66,-20.1688], Tmin=(988.882,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.6924,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""CH2OCHCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]OC1CC1[CH2](19492)',
    structure = SMILES('[CH2]OC1CC1[CH2]'),
    E0 = (246.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.41557,0.0446543,2.47231e-06,-3.90706e-08,1.95995e-11,29714.4,22.3551], Tmin=(100,'K'), Tmax=(943.026,'K')), NASAPolynomial(coeffs=[14.4731,0.0196115,-5.95775e-06,1.00876e-09,-7.10441e-14,25902.5,-47.0273], Tmin=(943.026,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.194,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + ring(Cyclopropane) + radical(Isobutyl) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]C1COC1[CH2](19493)',
    structure = SMILES('[CH2]C1COC1[CH2]'),
    E0 = (250.028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.347533,0.0581723,-4.65534e-05,2.11124e-08,-3.63477e-12,30222.2,25.3027], Tmin=(100,'K'), Tmax=(1747.32,'K')), NASAPolynomial(coeffs=[10.1752,0.0219209,-3.62613e-06,2.29291e-10,-2.34779e-15,28887.3,-21.5869], Tmin=(1747.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(250.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CJC(C)OC) + radical(Isobutyl)"""),
)

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]OC(=C)C=C(19494)',
    structure = SMILES('[CH2]OC(=C)C=C'),
    E0 = (90.72,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,360.337,360.559,361.205],'cm^-1')),
        HinderedRotor(inertia=(0.19432,'amu*angstrom^2'), symmetry=1, barrier=(17.7998,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.192958,'amu*angstrom^2'), symmetry=1, barrier=(17.8076,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.19287,'amu*angstrom^2'), symmetry=1, barrier=(17.8011,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.1085,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.18883,0.0498981,-1.42905e-05,-2.44706e-08,1.50526e-11,11023.2,21.4481], Tmin=(100,'K'), Tmax=(950.72,'K')), NASAPolynomial(coeffs=[16.5486,0.014412,-4.27431e-06,7.42438e-10,-5.42809e-14,6785.76,-58.8032], Tmin=(950.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.72,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=COCJ)"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]O[C](C)C=C(19495)',
    structure = SMILES('[CH2]C=C(C)O[CH2]'),
    E0 = (117.73,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20708,0.0503689,-1.44495e-05,-1.98538e-08,1.1871e-11,14270.1,23.4544], Tmin=(100,'K'), Tmax=(985.143,'K')), NASAPolynomial(coeffs=[14.7359,0.0206138,-7.47733e-06,1.36921e-09,-9.78785e-14,10382.9,-47.8122], Tmin=(985.143,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.73,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]C=C([CH2])OC(2599)',
    structure = SMILES('[CH2]C=C([CH2])OC'),
    E0 = (84.6395,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,391.583,391.586],'cm^-1')),
        HinderedRotor(inertia=(0.00109939,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177465,'amu*angstrom^2'), symmetry=1, barrier=(19.3104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177465,'amu*angstrom^2'), symmetry=1, barrier=(19.3104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177465,'amu*angstrom^2'), symmetry=1, barrier=(19.3104,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05735,0.0529838,-1.59188e-05,-2.34168e-08,1.46721e-11,10296.4,22.1957], Tmin=(100,'K'), Tmax=(950.274,'K')), NASAPolynomial(coeffs=[16.2058,0.0178087,-5.52336e-06,9.50029e-10,-6.74828e-14,6126.52,-56.9062], Tmin=(950.274,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(84.6395,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]OC(C)[C]=C(19496)',
    structure = SMILES('[CH2]OC(C)[C]=C'),
    E0 = (252.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,272.123,272.422,272.581],'cm^-1')),
        HinderedRotor(inertia=(0.0022732,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00226893,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.299752,'amu*angstrom^2'), symmetry=1, barrier=(15.767,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.299244,'amu*angstrom^2'), symmetry=1, barrier=(15.7672,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14806,0.0594894,-4.9348e-05,2.14464e-08,-3.80511e-12,30515.3,24.8107], Tmin=(100,'K'), Tmax=(1328.78,'K')), NASAPolynomial(coeffs=[12.5972,0.0250241,-1.04414e-05,1.92628e-09,-1.32524e-13,27472.7,-33.6792], Tmin=(1328.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]C([C]=C)OC(19497)',
    structure = SMILES('[CH2]C([C]=C)OC'),
    E0 = (279.769,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,311.235,311.236,4000],'cm^-1')),
        HinderedRotor(inertia=(0.127868,'amu*angstrom^2'), symmetry=1, barrier=(8.78959,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24904,'amu*angstrom^2'), symmetry=1, barrier=(17.1189,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127868,'amu*angstrom^2'), symmetry=1, barrier=(8.78959,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.323737,'amu*angstrom^2'), symmetry=1, barrier=(22.2534,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33186,0.0627889,-6.61507e-05,4.19175e-08,-1.13884e-11,33741,24.4996], Tmin=(100,'K'), Tmax=(872.332,'K')), NASAPolynomial(coeffs=[7.80903,0.0330883,-1.50796e-05,2.88702e-09,-2.02648e-13,32610.9,-5.86427], Tmin=(872.332,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(279.769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CJC(C)OC)"""),
)

species(
    label = '[CH]=CC(C)O[CH2](19498)',
    structure = SMILES('[CH]=CC(C)O[CH2]'),
    E0 = (262.098,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,421.306],'cm^-1')),
        HinderedRotor(inertia=(0.0190491,'amu*angstrom^2'), symmetry=1, barrier=(2.40015,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117144,'amu*angstrom^2'), symmetry=1, barrier=(14.7607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.641999,'amu*angstrom^2'), symmetry=1, barrier=(14.7608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11716,'amu*angstrom^2'), symmetry=1, barrier=(14.7607,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.846405,0.0613734,-5.10671e-05,2.16775e-08,-3.67067e-12,31643.3,25.8305], Tmin=(100,'K'), Tmax=(1415.57,'K')), NASAPolynomial(coeffs=[15.1929,0.0208337,-8.10872e-06,1.44581e-09,-9.75495e-14,27581.7,-48.3684], Tmin=(1415.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(262.098,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CsJOCC2)"""),
)

species(
    label = '[CH]=CC([CH2])OC(19499)',
    structure = SMILES('[CH]=CC([CH2])OC'),
    E0 = (289.024,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,299.628,299.944],'cm^-1')),
        HinderedRotor(inertia=(0.00187795,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161394,'amu*angstrom^2'), symmetry=1, barrier=(10.3223,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162018,'amu*angstrom^2'), symmetry=1, barrier=(10.3224,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161958,'amu*angstrom^2'), symmetry=1, barrier=(10.3221,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29577,0.0617537,-5.85777e-05,3.12223e-08,-6.99996e-12,34857,24.5518], Tmin=(100,'K'), Tmax=(1051.19,'K')), NASAPolynomial(coeffs=[9.62584,0.0300559,-1.33463e-05,2.5364e-09,-1.77713e-13,33105.7,-16.0518], Tmin=(1051.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.024,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJC(C)OC) + radical(Cds_P)"""),
)

species(
    label = '[CH2][O](167)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = '[CH2]OC1[CH]CC1(19500)',
    structure = SMILES('[CH2]OC1[CH]CC1'),
    E0 = (245.635,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82233,0.0317923,3.78665e-05,-7.18428e-08,2.95743e-11,29636,22.5971], Tmin=(100,'K'), Tmax=(971.457,'K')), NASAPolynomial(coeffs=[13.9365,0.0215941,-7.65924e-06,1.44794e-09,-1.07717e-13,25409.8,-45.1336], Tmin=(971.457,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(245.635,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cyclobutane) + radical(CCJCO) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]C1[CH]CCO1(19501)',
    structure = SMILES('[CH2]C1[CH]CCO1'),
    E0 = (175.427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07438,0.0278429,4.87522e-05,-8.8967e-08,3.94093e-11,21182.1,18.5805], Tmin=(100,'K'), Tmax=(884.324,'K')), NASAPolynomial(coeffs=[12.7236,0.0189764,-2.87363e-06,2.09318e-10,-8.7849e-15,17761.8,-40.176], Tmin=(884.324,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.427,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Tetrahydrofuran) + radical(CCJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'C=CC(=C)OC(19502)',
    structure = SMILES('C=CC(=C)OC'),
    E0 = (-101.288,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07036,0.0520215,-1.27095e-05,-2.70499e-08,1.5953e-11,-12065.3,19.3878], Tmin=(100,'K'), Tmax=(953.739,'K')), NASAPolynomial(coeffs=[16.5593,0.0171991,-5.34292e-06,9.34108e-10,-6.73975e-14,-16390.6,-61.7901], Tmin=(953.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.288,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]O[CH]CC=C(19503)',
    structure = SMILES('[CH2]O[CH]CC=C'),
    E0 = (212.624,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.992371,0.0599032,-5.1207e-05,2.32816e-08,-4.26449e-12,25686.3,26.0514], Tmin=(100,'K'), Tmax=(1310.35,'K')), NASAPolynomial(coeffs=[13.2859,0.0223757,-8.24813e-06,1.42554e-09,-9.46038e-14,22464.5,-36.5808], Tmin=(1310.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.624,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CCsJOCs) + radical(CsJOCC)"""),
)

species(
    label = 'C=CC1CCO1(18944)',
    structure = SMILES('C=CC1CCO1'),
    E0 = (-29.0769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.1164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.23306,0.0211897,6.98968e-05,-1.10979e-07,4.6845e-11,-3416.94,19.3439], Tmin=(100,'K'), Tmax=(899.578,'K')), NASAPolynomial(coeffs=[13.3376,0.0182689,-2.69563e-06,2.25218e-10,-1.32761e-14,-7294.52,-43.5016], Tmin=(899.578,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.0769,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Oxetane)"""),
)

species(
    label = 'CH2(19)',
    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 = '[CH2]C([O])C=C(4292)',
    structure = SMILES('[CH2]C([O])C=C'),
    E0 = (252.621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,529.322,529.405],'cm^-1')),
        HinderedRotor(inertia=(0.069256,'amu*angstrom^2'), symmetry=1, barrier=(13.7798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0692813,'amu*angstrom^2'), symmetry=1, barrier=(13.7795,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95359,0.0361668,-6.30101e-06,-1.92926e-08,1.03181e-11,30464.9,21.1321], Tmin=(100,'K'), Tmax=(988.721,'K')), NASAPolynomial(coeffs=[12.0825,0.0154803,-5.70147e-06,1.06017e-09,-7.65767e-14,27470.1,-32.6349], Tmin=(988.721,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]O[CH]C=C(19504)',
    structure = SMILES('[CH2]C=CO[CH2]'),
    E0 = (159.522,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,413.882,414.341],'cm^-1')),
        HinderedRotor(inertia=(0.171796,'amu*angstrom^2'), symmetry=1, barrier=(20.9197,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.171795,'amu*angstrom^2'), symmetry=1, barrier=(20.9194,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.982528,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84608,0.0314861,2.53714e-05,-6.58093e-08,3.05047e-11,19278.3,19.1569], Tmin=(100,'K'), Tmax=(927.715,'K')), NASAPolynomial(coeffs=[17.1243,0.00643811,-1.40549e-07,-3.94947e-11,-2.08249e-15,14686.6,-62.8742], Tmin=(927.715,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(159.522,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Allyl_P) + radical(C=COCJ)"""),
)

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 = (225.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (262.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (284.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (311.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (225.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (371.344,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (353.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (342.571,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (404.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (324.078,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (306.407,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (322.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (467.617,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (349.777,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (340.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (288.912,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (384.139,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (233.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (634.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (541.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['CH2O(15)', 'butadiene13(2459)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]OC1CC1[CH2](19492)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]C1COC1[CH2](19493)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.07e+06,'s^-1'), n=1.46, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 343 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]OC(=C)C=C(19494)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH2O(15)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4660,'cm^3/(mol*s)'), n=3.17, Ea=(69.853,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 67.7 to 69.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H3(30)', 'CH2OCHCH2(566)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00977588,'m^3/(mol*s)'), n=2.40996, Ea=(8.29121,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;CdsJ-H] for rate rule [Cds-OsH_Cds;CdsJ-H]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]O[C](C)C=C(19495)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.08414e+09,'s^-1'), n=1.12201, Ea=(127.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;C_rad_out_single;Cs_H_out_Cd] + [R2H_S;C_rad_out_2H;Cs_H_out_OneDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]C=C([CH2])OC(2599)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.30996,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;XH_out] for rate rule [R3H_SS_O;C_rad_out_2H;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]OC(C)[C]=C(19496)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C([C]=C)OC(19497)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC(C)O[CH2](19498)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CC([CH2])OC(19499)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2][O](167)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]OC1[CH]CC1(19500)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]C1[CH]CCO1(19501)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.12e+09,'s^-1'), n=0.63, Ea=(114.642,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 3 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['C=CC(=C)OC(19502)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['[CH2]O[CH]CC=C(19503)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]OC([CH2])C=C(18942)'],
    products = ['C=CC1CCO1(18944)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(19)', '[CH2]C([O])C=C(4292)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS19',
    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="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['CH2(19)', '[CH2]O[CH]C=C(19504)'],
    products = ['[CH2]OC([CH2])C=C(18942)'],
    transitionState = 'TS20',
    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/H/OneDeO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '3537',
    isomers = [
        '[CH2]OC([CH2])C=C(18942)',
    ],
    reactants = [
        ('CH2O(15)', 'butadiene13(2459)'),
        ('C2H3(30)', 'CH2OCHCH2(566)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3537',
    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,
)

