species(
    label = 'C=C([O])C(=C)[O](651)',
    structure = SMILES('C=C([O])C(=C)[O]'),
    E0 = (-58.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,325,375,415,465,420,450,1700,1750,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.745623,'amu*angstrom^2'), symmetry=1, barrier=(17.1433,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997606,0.0584394,-6.83662e-05,3.90437e-08,-8.38064e-12,-6891.8,19.5611], Tmin=(100,'K'), Tmax=(1280.24,'K')), NASAPolynomial(coeffs=[15.401,0.0070844,-7.52343e-07,-4.13638e-11,8.63637e-15,-10059.1,-51.4518], Tmin=(1280.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'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=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C1([O])OC1=C(3512)',
    structure = SMILES('[CH2]C1([O])OC1=C'),
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.03918,0.0434326,1.55911e-05,-7.98211e-08,4.23624e-11,26055.3,17.1966], Tmin=(100,'K'), Tmax=(896.502,'K')), NASAPolynomial(coeffs=[26.8341,-0.0124628,1.00683e-05,-2.06114e-09,1.39148e-13,19051.4,-117.698], Tmin=(896.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(215.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CC(O)2CJ) + radical(C=CC(C)(O)OJ)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[CH]=C(O)C(=C)[O](3527)',
    structure = SMILES('[CH]=C(O)C(=C)[O]'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.945107,'amu*angstrom^2'), symmetry=1, barrier=(21.7299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.944197,'amu*angstrom^2'), symmetry=1, barrier=(21.7089,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402503,0.0677956,-8.4156e-05,4.81701e-08,-1.01257e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123149,2.17928e-06,-6.00417e-10,4.66824e-14,2229.59,-70.9123], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])C(=C)O(3528)',
    structure = SMILES('[CH]=C([O])C(=C)O'),
    E0 = (51.0364,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3615,1277.5,1000,325,375,415,465,420,450,1700,1750,180],'cm^-1')),
        HinderedRotor(inertia=(0.945107,'amu*angstrom^2'), symmetry=1, barrier=(21.7299,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.944197,'amu*angstrom^2'), symmetry=1, barrier=(21.7089,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.402503,0.0677956,-8.4156e-05,4.81701e-08,-1.01257e-11,6277.59,21.29], Tmin=(100,'K'), Tmax=(1347.27,'K')), NASAPolynomial(coeffs=[19.124,0.00123149,2.17928e-06,-6.00417e-10,4.66824e-14,2229.59,-70.9123], Tmin=(1347.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.0364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C([O])[C]1CO1(3529)',
    structure = SMILES('[CH2]C([O])=C1CO1'),
    E0 = (70.4222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63192,0.0372774,7.72453e-06,-5.39586e-08,2.88801e-11,8569.07,18.0283], Tmin=(100,'K'), Tmax=(896.724,'K')), NASAPolynomial(coeffs=[19.2952,-0.0010369,4.10866e-06,-9.34418e-10,6.40237e-14,3773.89,-74.3353], Tmin=(896.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.4222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(methyleneoxirane) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C1OC[C]1[O](3530)',
    structure = SMILES('[CH2]C1OCC=1[O]'),
    E0 = (45.1909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80652,0.0310654,2.69553e-05,-7.2709e-08,3.48274e-11,5530.25,18.1718], Tmin=(100,'K'), Tmax=(910.512,'K')), NASAPolynomial(coeffs=[19.2003,8.26257e-06,3.39907e-06,-7.51844e-10,4.83741e-14,482.723,-74.4367], Tmin=(910.512,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(45.1909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C1OOC1=C(3496)',
    structure = SMILES('C=C1OOC1=C'),
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.26274,0.0337843,-1.66016e-05,1.99158e-09,3.87467e-13,21538.7,15.006], Tmin=(100,'K'), Tmax=(1462.36,'K')), NASAPolynomial(coeffs=[10.3315,0.0187829,-8.46519e-06,1.58796e-09,-1.08648e-13,18423,-29.5719], Tmin=(1462.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + ring(12methylenecyclobutane)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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=[C]C(=C)[O](3531)',
    structure = SMILES('C=[C]C(=C)[O]'),
    E0 = (216.829,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.44422,'amu*angstrom^2'), symmetry=1, barrier=(33.2056,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.6519,0.0455512,-4.93435e-05,2.74297e-08,-5.80385e-12,26168.2,16.7593], Tmin=(100,'K'), Tmax=(1302.67,'K')), NASAPolynomial(coeffs=[11.8537,0.00923603,-1.78229e-06,1.49156e-10,-4.09179e-15,23933.6,-33.5314], Tmin=(1302.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.829,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2]C1([O])CC1=O(3497)',
    structure = SMILES('[CH2]C1([O])CC1=O'),
    E0 = (251.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3247,0.055814,-6.10876e-05,3.04616e-08,-4.64461e-12,30360,20.2176], Tmin=(100,'K'), Tmax=(886.932,'K')), NASAPolynomial(coeffs=[13.7042,0.0107186,-2.97694e-06,4.29235e-10,-2.60025e-14,27741.8,-40.4013], Tmin=(886.932,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'C=C([O])C[C]=O(653)',
    structure = SMILES('C=C([O])C[C]=O'),
    E0 = (-9.93192,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2850,1437.5,1250,1305,750,350,350,440,435,1725,2950,3100,1380,975,1025,1650,326.699,326.715],'cm^-1')),
        HinderedRotor(inertia=(0.00157978,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.187169,'amu*angstrom^2'), symmetry=1, barrier=(14.1746,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3870.22,'J/mol'), sigma=(6.17892,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.52 K, Pc=37.23 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85179,0.03906,-1.98671e-05,-3.98267e-09,4.33893e-12,-1110.19,21.7566], Tmin=(100,'K'), Tmax=(1073,'K')), NASAPolynomial(coeffs=[13.0538,0.0132107,-5.97241e-06,1.20313e-09,-8.89459e-14,-4430.02,-37.3437], Tmin=(1073,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.93192,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CCC1=O(649)',
    structure = SMILES('O=C1CCC1=O'),
    E0 = (-194.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44625,0.0285436,-2.27842e-06,-1.09738e-08,4.30499e-12,-23290.5,15.6519], Tmin=(100,'K'), Tmax=(1212.49,'K')), NASAPolynomial(coeffs=[8.23129,0.0221466,-1.00607e-05,1.93546e-09,-1.36213e-13,-25625.9,-17.2181], Tmin=(1212.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-194.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C(=O)[C]=O(3532)',
    structure = SMILES('[CH2]C([O])=C=O'),
    E0 = (61.1925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,350,440,435,1725,3000,3100,440,815,1455,1000,268.279],'cm^-1')),
        HinderedRotor(inertia=(0.24815,'amu*angstrom^2'), symmetry=1, barrier=(12.6709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85947,0.0408906,-5.12137e-05,3.03123e-08,-6.57075e-12,7442.22,17.0853], Tmin=(100,'K'), Tmax=(1331.24,'K')), NASAPolynomial(coeffs=[12.1002,0.00223268,1.23218e-06,-4.02484e-10,3.31502e-14,5414.54,-32.6254], Tmin=(1331.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.1925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cdd-O2d)HHH) + group(Cds-(Cdd-O2d)CsOs) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([O])C(C)=O(3533)',
    structure = SMILES('[CH]C(=O)C(C)=O'),
    E0 = (99.1607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([365,385,505,600,445,480,1700,1720,2750,2800,2850,1350,1500,750,1050,1375,1000,180,843.194,843.234,843.327],'cm^-1')),
        HinderedRotor(inertia=(0.00598612,'amu*angstrom^2'), symmetry=1, barrier=(3.02179,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131246,'amu*angstrom^2'), symmetry=1, barrier=(3.01759,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131587,'amu*angstrom^2'), symmetry=1, barrier=(3.02544,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.19371,0.0419031,-3.47658e-05,1.53657e-08,-2.88877e-12,11989.4,19.8118], Tmin=(100,'K'), Tmax=(1213.44,'K')), NASAPolynomial(coeffs=[8.14219,0.0222943,-1.0526e-05,2.04822e-09,-1.44998e-13,10545.8,-10.0369], Tmin=(1213.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.1607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + radical(CCJ2_triplet)"""),
)

species(
    label = '[O][C]1CCC1=O(3534)',
    structure = SMILES('[O]C1CCC=1[O]'),
    E0 = (-9.03999,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.1159,0.026198,3.03542e-05,-6.89649e-08,3.16907e-11,-1005.23,18.4871], Tmin=(100,'K'), Tmax=(916.122,'K')), NASAPolynomial(coeffs=[16.2665,0.00421111,1.19138e-06,-3.23743e-10,1.90758e-14,-5268.06,-57.6568], Tmin=(916.122,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.03999,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]1OOC1=C(3535)',
    structure = SMILES('[CH2]C1OOC=1[CH2]'),
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96831,0.0367992,-1.29514e-05,-1.1882e-08,7.74577e-12,45562.7,20.2751], Tmin=(100,'K'), Tmax=(989.445,'K')), NASAPolynomial(coeffs=[12.0054,0.0139358,-5.14417e-06,9.51093e-10,-6.83516e-14,42709.4,-32.4234], Tmin=(989.445,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(378.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(Cyclobutene) + radical(C=C(O)CJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C1OCC1=O(3460)',
    structure = SMILES('C=C1OCC1=O'),
    E0 = (-131.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25923,0.0180322,6.02627e-05,-9.83774e-08,4.03547e-11,-15747.1,14.1322], Tmin=(100,'K'), Tmax=(956.37,'K')), NASAPolynomial(coeffs=[17.2725,0.00626996,-1.32689e-06,3.48288e-10,-3.7212e-14,-20952.5,-69.8296], Tmin=(956.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (-58.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (215.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (142.705,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (243.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (95.3449,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (320.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (128.281,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (67.9806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (178.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (459.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (251.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (235.669,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (442.272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (143.469,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (72.1897,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (378.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-49.9707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['CH2CO(27)', 'CH2CO(27)'],
    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 = ['C=C([O])C(=C)[O](651)'],
    products = ['[CH2]C1([O])OC1=C(3512)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(3.24905e+10,'s^-1'), n=0.5217, Ea=(273.834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_(Cd)_D;doublebond_intra_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic
Ea raised from 272.9 to 273.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH2CO(27)', '[CH2][C]=O(266)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3525.68,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=C(O)C(=C)[O](3527)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=C([O])C(=C)O(3528)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS5',
    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_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2][C]=O(266)', '[CH2][C]=O(266)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.67509e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['C=C([O])[C]1CO1(3529)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.18543e+12,'s^-1'), n=0.412677, Ea=(186.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['C=C1OC[C]1[O](3530)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.06838e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['C=C1OOC1=C(3496)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(236.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
family: Birad_recombination
Ea raised from 233.6 to 236.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction10',
    reactants = ['O(4)', 'C=[C]C(=C)[O](3531)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/OneDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['[CH2]C1([O])CC1=O(3497)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.68477e+09,'s^-1'), n=0.889391, Ea=(309.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])C[C]=O(653)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['O=C1CCC1=O(649)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['CH2(T)(17)', '[CH2]C(=O)[C]=O(3532)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/OneDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C([O])C(C)=O(3533)'],
    products = ['C=C([O])C(=C)[O](651)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['[O][C]1CCC1=O(3534)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.21867e+08,'s^-1'), n=0.926191, Ea=(130.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['[CH2][C]1OOC1=C(3535)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(436.418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 433.8 to 436.4 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([O])C(=C)[O](651)'],
    products = ['C=C1OCC1=O(3460)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

network(
    label = '440',
    isomers = [
        'C=C([O])C(=C)[O](651)',
    ],
    reactants = [
        ('CH2CO(27)', 'CH2CO(27)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '440',
    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,
)

