species(
    label = 'CC=C(C)O[O](24138)',
    structure = SMILES('CC=C(C)O[O]'),
    E0 = (32.0391,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,492.5,1135,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.28631,'amu*angstrom^2'), symmetry=1, barrier=(6.58284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.286237,'amu*angstrom^2'), symmetry=1, barrier=(6.58115,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.286684,'amu*angstrom^2'), symmetry=1, barrier=(6.59144,'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=[2.27203,0.0447408,-1.61591e-05,-4.18289e-08,4.63506e-11,3908.82,20.1458], Tmin=(100,'K'), Tmax=(487.471,'K')), NASAPolynomial(coeffs=[4.97792,0.0334807,-1.51845e-05,2.89058e-09,-2.01819e-13,3514.99,7.70202], Tmin=(487.471,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(32.0391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + 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 = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C[CH]C1(C)OO1(26059)',
    structure = SMILES('C[CH]C1(C)OO1'),
    E0 = (65.6845,'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=[1.14224,0.0357138,6.16306e-05,-1.31126e-07,6.10176e-11,8028.47,21.9051], Tmin=(100,'K'), Tmax=(899.331,'K')), NASAPolynomial(coeffs=[26.5654,-0.0047971,8.16758e-06,-1.77505e-09,1.19396e-13,521.196,-114.364], Tmin=(899.331,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.6845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(dioxirane) + radical(CCJCOOH)"""),
)

species(
    label = 'C=C([CH]C)OO(24137)',
    structure = SMILES('[CH2]C(=CC)OO'),
    E0 = (38.951,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.141537,'amu*angstrom^2'), symmetry=1, barrier=(6.92522,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143014,'amu*angstrom^2'), symmetry=1, barrier=(6.94945,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143226,'amu*angstrom^2'), symmetry=1, barrier=(6.94275,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.486374,'amu*angstrom^2'), symmetry=1, barrier=(23.5893,'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=[1.55929,0.0557171,-5.18054e-05,2.75214e-08,-6.20059e-12,4770.92,22.5289], Tmin=(100,'K'), Tmax=(1042.56,'K')), NASAPolynomial(coeffs=[8.69194,0.0283515,-1.24333e-05,2.34512e-09,-1.63544e-13,3283.66,-12.1794], Tmin=(1042.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(38.951,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C[C]=C(C)OO(26060)',
    structure = SMILES('C[C]=C(C)OO'),
    E0 = (117.876,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1685,370,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.288884,'amu*angstrom^2'), symmetry=1, barrier=(8.87013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.290338,'amu*angstrom^2'), symmetry=1, barrier=(8.8929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.294167,'amu*angstrom^2'), symmetry=1, barrier=(8.882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.293057,'amu*angstrom^2'), symmetry=1, barrier=(8.89026,'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=[1.44178,0.0613001,-7.93961e-05,6.68184e-08,-2.38127e-11,14264.5,22.7291], Tmin=(100,'K'), Tmax=(769.221,'K')), NASAPolynomial(coeffs=[5.65972,0.03411,-1.61245e-05,3.09862e-09,-2.16235e-13,13771.1,4.49747], Tmin=(769.221,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.876,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C](C)OO(18397)',
    structure = SMILES('[CH2]C=C(C)OO'),
    E0 = (31.5336,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.552246,'amu*angstrom^2'), symmetry=1, barrier=(18.9933,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142387,'amu*angstrom^2'), symmetry=1, barrier=(4.91036,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142491,'amu*angstrom^2'), symmetry=1, barrier=(4.88436,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.878876,'amu*angstrom^2'), symmetry=1, barrier=(30.5461,'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=[1.56739,0.0530955,-4.177e-05,1.73386e-08,-3.00433e-12,3880.3,22.0827], Tmin=(100,'K'), Tmax=(1328.81,'K')), NASAPolynomial(coeffs=[10.4643,0.0263137,-1.15379e-05,2.171e-09,-1.50719e-13,1515.84,-23.3691], Tmin=(1328.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.5336,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Allyl_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 = 'buten22yl(18179)',
    structure = SMILES('C[C]=CC'),
    E0 = (208.659,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.433459,'amu*angstrom^2'), symmetry=1, barrier=(9.96608,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.432586,'amu*angstrom^2'), symmetry=1, barrier=(9.94601,'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=[2.61025,0.0278344,-8.17014e-06,-1.73566e-09,9.57979e-13,25148.1,14.6417], Tmin=(100,'K'), Tmax=(1477.84,'K')), NASAPolynomial(coeffs=[7.04127,0.0222766,-9.06111e-06,1.61292e-09,-1.0696e-13,23135.6,-10.8438], Tmin=(1477.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.659,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), label="""buten22yl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH3(17)',
    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 = 'CC=[C]O[O](26061)',
    structure = SMILES('CC=[C]O[O]'),
    E0 = (309.129,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.16548,'amu*angstrom^2'), symmetry=1, barrier=(3.80472,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164898,'amu*angstrom^2'), symmetry=1, barrier=(3.79132,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.51528,0.0394248,-6.53827e-05,6.5418e-08,-2.46639e-11,37226.6,20.6593], Tmin=(100,'K'), Tmax=(865.529,'K')), NASAPolynomial(coeffs=[2.2943,0.02429,-1.11544e-05,2.08297e-09,-1.41017e-13,37870,25.1894], Tmin=(865.529,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(C=CJO)"""),
)

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 = 'C=C([CH]C)O[O](24166)',
    structure = SMILES('[CH2]C(=CC)O[O]'),
    E0 = (190.956,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,492.5,1135,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.245952,'amu*angstrom^2'), symmetry=1, barrier=(5.65492,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.245528,'amu*angstrom^2'), symmetry=1, barrier=(5.64518,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.245992,'amu*angstrom^2'), symmetry=1, barrier=(5.65585,'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=[1.68437,0.0537899,-6.25043e-05,4.49643e-08,-1.36458e-11,23047.4,22.8371], Tmin=(100,'K'), Tmax=(793.369,'K')), NASAPolynomial(coeffs=[7.0299,0.026835,-1.15338e-05,2.12761e-09,-1.45446e-13,22199.3,-1.71384], Tmin=(793.369,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(190.956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ) + radical(C=C(O)CJ)"""),
)

species(
    label = '[CH]=C(C)O[O](26062)',
    structure = SMILES('[CH]=C(C)O[O]'),
    E0 = (296.606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3120,650,792.5,1650,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.379109,'amu*angstrom^2'), symmetry=1, barrier=(8.71646,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91412,0.0473644,-6.57728e-05,4.88599e-08,-1.42076e-11,35747.2,18.0126], Tmin=(100,'K'), Tmax=(896.298,'K')), NASAPolynomial(coeffs=[9.1008,0.0131178,-4.82121e-06,8.18078e-10,-5.27272e-14,34546.2,-15.3851], Tmin=(896.298,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'C=C[C](C)O[O](18400)',
    structure = SMILES('[CH2]C=C(C)O[O]'),
    E0 = (183.538,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,492.5,1135,1000,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.289568,'amu*angstrom^2'), symmetry=1, barrier=(6.65775,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2895,'amu*angstrom^2'), symmetry=1, barrier=(6.65618,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2894,'amu*angstrom^2'), symmetry=1, barrier=(6.65387,'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=[1.88532,0.0487733,-4.36303e-05,2.28041e-08,-5.14978e-12,22148.8,21.7087], Tmin=(100,'K'), Tmax=(1029.3,'K')), NASAPolynomial(coeffs=[7.48954,0.0269945,-1.18917e-05,2.24724e-09,-1.56844e-13,20995.1,-5.49018], Tmin=(1029.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.538,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(ROOJ) + radical(Allyl_P)"""),
)

species(
    label = 'C[C]=C(C)O[O](26063)',
    structure = SMILES('C[C]=C(C)O[O]'),
    E0 = (269.881,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1685,370,492.5,1135,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.26605,'amu*angstrom^2'), symmetry=1, barrier=(6.11701,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.267745,'amu*angstrom^2'), symmetry=1, barrier=(6.15599,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.266829,'amu*angstrom^2'), symmetry=1, barrier=(6.13493,'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=[1.64959,0.0583949,-8.65579e-05,7.92193e-08,-2.8746e-11,32537.3,22.7399], Tmin=(100,'K'), Tmax=(840.714,'K')), NASAPolynomial(coeffs=[4.25988,0.0321131,-1.49327e-05,2.80926e-09,-1.91997e-13,32588.3,13.5132], Tmin=(840.714,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(269.881,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = 'C[C]1OOC1C(26064)',
    structure = SMILES('C[C]1OOC1C'),
    E0 = (98.066,'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=[2.18183,0.0422615,-2.15681e-05,4.87828e-09,-4.23803e-13,11857.5,15.5105], Tmin=(100,'K'), Tmax=(2651.72,'K')), NASAPolynomial(coeffs=[19.8791,0.0155657,-6.46689e-06,1.08165e-09,-6.58579e-14,2471.96,-87.1268], Tmin=(2651.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(98.066,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane) + radical(C2CsJOO)"""),
)

species(
    label = 'CH2(S)(23)',
    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 = 'propen1peroxy(5702)',
    structure = SMILES('CC=CO[O]'),
    E0 = (62.3012,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.791668,'amu*angstrom^2'), symmetry=1, barrier=(18.202,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.788245,'amu*angstrom^2'), symmetry=1, barrier=(18.1233,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05109,0.0384282,-2.89472e-05,1.11693e-08,-1.74495e-12,7566.86,16.6482], Tmin=(100,'K'), Tmax=(1503.71,'K')), NASAPolynomial(coeffs=[10.5824,0.0157341,-6.30895e-06,1.13262e-09,-7.62989e-14,5001.14,-27.9908], Tmin=(1503.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(62.3012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propen1peroxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'propen2peroxy(5698)',
    structure = SMILES('C=C(C)O[O]'),
    E0 = (48.5748,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.741204,'amu*angstrom^2'), symmetry=1, barrier=(17.0417,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.738349,'amu*angstrom^2'), symmetry=1, barrier=(16.9761,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91438,0.0405455,-3.02164e-05,8.80767e-09,-6.12262e-14,5921.88,16.6194], Tmin=(100,'K'), Tmax=(1051.94,'K')), NASAPolynomial(coeffs=[11.0404,0.0145277,-5.49953e-06,9.90848e-10,-6.85024e-14,3521.39,-30.1543], Tmin=(1051.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(48.5748,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propen2peroxy""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = 'CC=C(C)[O](26065)',
    structure = SMILES('CC=C(C)[O]'),
    E0 = (-106.656,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(0.318424,'amu*angstrom^2'), symmetry=1, barrier=(7.32121,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.319914,'amu*angstrom^2'), symmetry=1, barrier=(7.35545,'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=[1.95936,0.0394234,-1.97518e-05,1.4974e-10,2.25085e-12,-12749.6,17.855], Tmin=(100,'K'), Tmax=(1056.79,'K')), NASAPolynomial(coeffs=[9.23009,0.0215553,-8.08963e-06,1.43509e-09,-9.7674e-14,-14825.3,-20.1737], Tmin=(1056.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-106.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + radical(C=C(C)OJ)"""),
)

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 = (174.713,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (70.5319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (133.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (162.185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (119.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (200.037,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (445.316,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (402.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (432.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (395.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (481.673,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (156.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (482.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (468.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (136.349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC=C(C)O[O](24138)'],
    products = ['HO2(10)', 'CH3CHCCH2(18175)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2.6e+09,'s^-1','*|/',2.51189), n=1.2, Ea=(142.674,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2OO_2H
Exact match found for rate rule [R2OO_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction2',
    reactants = ['CC=C(C)O[O](24138)'],
    products = ['C[CH]C1(C)OO1(26059)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd_secNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=C([CH]C)OO(24137)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.0148956,'s^-1'), n=3.795, Ea=(94.7676,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_2H;O_H_out] + [R4H_S(Cd)SS;C_rad_out_2H;XH_out] for rate rule [R4H_S(Cd)SS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C[C]=C(C)OO(26060)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;XH_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C[C](C)OO(18397)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(126000,'s^-1'), n=1.85, Ea=(88.2824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SMSS;C_rad_out_2H;XH_out] for rate rule [R5H_SMSS;C_rad_out_2H;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['O2(2)', 'buten22yl(18179)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad/NonDe;Y_rad] for rate rule [Cd_rad/NonDe;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CH3(17)', 'CC=[C]O[O](26061)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.87377e+06,'m^3/(mol*s)'), n=0.2675, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_rad;C_methyl] + [Cd_rad/NonDe;Y_rad] for rate rule [Cd_rad/NonDe;C_methyl]
Euclidian distance = 2.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['H(3)', 'C=C([CH]C)O[O](24166)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.156e+12,'cm^3/(mol*s)'), n=0.461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad
Exact match found for rate rule [C_rad/H2/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH3(17)', '[CH]=C(C)O[O](26062)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.81e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 69 used for C_methyl;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;C_methyl]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)', 'C=C[C](C)O[O](18400)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(3.156e+12,'cm^3/(mol*s)'), n=0.461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad
Exact match found for rate rule [C_rad/H2/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)', 'C[C]=C(C)O[O](26063)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS11',
    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 [H_rad;Cd_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CC=C(C)O[O](24138)'],
    products = ['C[C]1OOC1C(26064)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.21748e+08,'s^-1'), n=0.95, Ea=(124.892,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_secNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CH2(S)(23)', 'propen1peroxy(5702)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(884144,'m^3/(mol*s)'), n=0.112, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cd_sec] for rate rule [carbene;Cd/H/NonDeO]
Euclidian distance = 1.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['CH2(S)(23)', 'propen2peroxy(5698)'],
    products = ['CC=C(C)O[O](24138)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(3.97e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['O(4)', 'CC=C(C)[O](26065)'],
    products = ['CC=C(C)O[O](24138)'],
    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="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
Euclidian distance = 1.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '4165',
    isomers = [
        'CC=C(C)O[O](24138)',
    ],
    reactants = [
        ('HO2(10)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4165',
    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,
)

