species(
    label = '[CH2]CC[CH]C=C(18946)',
    structure = SMILES('[CH2]C=CCC[CH2]'),
    E0 = (280.418,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.116784,'amu*angstrom^2'), symmetry=1, barrier=(2.6851,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.884232,'amu*angstrom^2'), symmetry=1, barrier=(20.3302,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0104382,'amu*angstrom^2'), symmetry=1, barrier=(20.285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0104422,'amu*angstrom^2'), symmetry=1, barrier=(20.2836,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25948,0.0504296,-1.06895e-05,-1.6992e-08,8.70237e-12,33833.6,26.0349], Tmin=(100,'K'), Tmax=(1056.37,'K')), NASAPolynomial(coeffs=[11.6222,0.0314485,-1.25029e-05,2.30643e-09,-1.61129e-13,30513.9,-29.8776], Tmin=(1056.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.418,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Allyl_P)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'butadiene13(2459)',
    structure = SMILES('C=CC=C'),
    E0 = (96.4553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(1.30712,'amu*angstrom^2'), symmetry=1, barrier=(30.0532,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.80599,0.0102584,6.1726e-05,-9.01643e-08,3.59117e-11,11658.5,12.0621], Tmin=(100,'K'), Tmax=(946.047,'K')), NASAPolynomial(coeffs=[12.4694,0.0100554,-2.41207e-06,4.57077e-10,-3.93161e-14,8010.78,-43.6375], Tmin=(946.047,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(96.4553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""butadiene13""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][CH]C1CCC1(18981)',
    structure = SMILES('[CH2][CH]C1CCC1'),
    E0 = (357.06,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09961,0.0256469,5.80943e-05,-8.52563e-08,3.18777e-11,43027,24.5461], Tmin=(100,'K'), Tmax=(998.751,'K')), NASAPolynomial(coeffs=[10.4113,0.0326161,-1.28342e-05,2.44658e-09,-1.77628e-13,39358.9,-25.5944], Tmin=(998.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(357.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(RCCJ) + radical(Cs_S)"""),
)

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

species(
    label = '[CH2]C=CCC=C(18982)',
    structure = SMILES('[CH2]C=CCC=C'),
    E0 = (204.223,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,180,1108.32],'cm^-1')),
        HinderedRotor(inertia=(0.776098,'amu*angstrom^2'), symmetry=1, barrier=(17.844,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.776657,'amu*angstrom^2'), symmetry=1, barrier=(17.8569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0809512,'amu*angstrom^2'), symmetry=1, barrier=(17.875,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.56198,0.0414532,1.08835e-05,-4.06133e-08,1.75684e-11,24660.9,23.6619], Tmin=(100,'K'), Tmax=(1001.1,'K')), NASAPolynomial(coeffs=[12.2189,0.0272833,-1.04544e-05,1.94479e-09,-1.38781e-13,21103.5,-34.8737], Tmin=(1001.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.223,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CCC=C=C(18983)',
    structure = SMILES('[CH2]CCC=C=C'),
    E0 = (305.523,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,540,610,2055,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180,1135.16],'cm^-1')),
        HinderedRotor(inertia=(0.224899,'amu*angstrom^2'), symmetry=1, barrier=(5.17086,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.696615,'amu*angstrom^2'), symmetry=1, barrier=(16.0165,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.696374,'amu*angstrom^2'), symmetry=1, barrier=(16.011,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.225,0.0533023,-3.01966e-05,6.30267e-09,1.4988e-13,36852.2,24.9407], Tmin=(100,'K'), Tmax=(1258.22,'K')), NASAPolynomial(coeffs=[11.8354,0.0285829,-1.14707e-05,2.0732e-09,-1.40796e-13,33468.8,-31.5201], Tmin=(1258.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(305.523,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(RCCJ)"""),
)

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]C=CC[CH]C(18984)',
    structure = SMILES('[CH2]C=CC[CH]C'),
    E0 = (269.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39224,0.0501129,-1.98035e-05,-1.40006e-09,2.06959e-12,32527.3,26.5158], Tmin=(100,'K'), Tmax=(1234.81,'K')), NASAPolynomial(coeffs=[9.73662,0.0340486,-1.36104e-05,2.44844e-09,-1.65697e-13,29630.5,-18.8862], Tmin=(1234.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(269.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJC) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CCC=[C]C(18985)',
    structure = SMILES('[CH2]CCC=[C]C'),
    E0 = (366.761,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55824,0.0537472,-3.11533e-05,8.99329e-09,-1.07944e-12,44198.1,25.1434], Tmin=(100,'K'), Tmax=(1788.84,'K')), NASAPolynomial(coeffs=[10.9605,0.0327231,-1.35241e-05,2.42324e-09,-1.61251e-13,40834.2,-25.6851], Tmin=(1788.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.761,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(RCCJ)"""),
)

species(
    label = 'C=C[CH][CH]CC(3285)',
    structure = SMILES('[CH2]C=C[CH]CC'),
    E0 = (216.284,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44247,0.0442315,9.44511e-06,-3.84923e-08,1.63444e-11,26115.5,22.4839], Tmin=(100,'K'), Tmax=(1019.33,'K')), NASAPolynomial(coeffs=[11.6914,0.0315515,-1.24199e-05,2.31228e-09,-1.63786e-13,22595.5,-34.1753], Tmin=(1019.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.284,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CC[C]=CC(18986)',
    structure = SMILES('[CH2]CC[C]=CC'),
    E0 = (366.761,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,277.604,277.605],'cm^-1')),
        HinderedRotor(inertia=(0.00218756,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10502,'amu*angstrom^2'), symmetry=1, barrier=(5.74334,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.105026,'amu*angstrom^2'), symmetry=1, barrier=(5.74337,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.105029,'amu*angstrom^2'), symmetry=1, barrier=(5.74332,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55824,0.0537472,-3.11533e-05,8.99329e-09,-1.07944e-12,44198.1,25.1434], Tmin=(100,'K'), Tmax=(1788.84,'K')), NASAPolynomial(coeffs=[10.9605,0.0327231,-1.35241e-05,2.42324e-09,-1.61251e-13,40834.2,-25.6851], Tmin=(1788.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.761,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CCC(18987)',
    structure = SMILES('[CH2]C=[C]CCC'),
    E0 = (313.013,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,275.361,275.363],'cm^-1')),
        HinderedRotor(inertia=(0.110372,'amu*angstrom^2'), symmetry=1, barrier=(5.93872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.351164,'amu*angstrom^2'), symmetry=1, barrier=(18.8949,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.351164,'amu*angstrom^2'), symmetry=1, barrier=(18.8949,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00540633,'amu*angstrom^2'), symmetry=1, barrier=(5.93871,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1327,0.0548742,-2.66106e-05,1.41259e-09,1.88291e-12,37756.8,25.1827], Tmin=(100,'K'), Tmax=(1179.63,'K')), NASAPolynomial(coeffs=[11.4982,0.0318646,-1.27873e-05,2.32371e-09,-1.58949e-13,34466.8,-30.1168], Tmin=(1179.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.013,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C[CH]C=CC(18988)',
    structure = SMILES('[CH2]C[CH]C=CC'),
    E0 = (270.031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43521,0.0478989,-1.06593e-05,-1.21243e-08,5.88414e-12,32576.7,24.0216], Tmin=(100,'K'), Tmax=(1133.02,'K')), NASAPolynomial(coeffs=[10.0362,0.0339424,-1.3905e-05,2.56703e-09,-1.77702e-13,29574.5,-23.1948], Tmin=(1133.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(270.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH2][C]=CCCC(18989)',
    structure = SMILES('[CH2][C]=CCCC'),
    E0 = (313.013,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,275.361,275.363],'cm^-1')),
        HinderedRotor(inertia=(0.110372,'amu*angstrom^2'), symmetry=1, barrier=(5.93872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.351164,'amu*angstrom^2'), symmetry=1, barrier=(18.8949,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.351164,'amu*angstrom^2'), symmetry=1, barrier=(18.8949,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00540633,'amu*angstrom^2'), symmetry=1, barrier=(5.93871,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.1327,0.0548742,-2.66106e-05,1.41259e-09,1.88291e-12,37756.8,25.1827], Tmin=(100,'K'), Tmax=(1179.63,'K')), NASAPolynomial(coeffs=[11.4982,0.0318646,-1.27873e-05,2.32371e-09,-1.58949e-13,34466.8,-30.1168], Tmin=(1179.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(313.013,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC[CH][CH]C(3286)',
    structure = SMILES('C=CC[CH][CH]C'),
    E0 = (324.822,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3050,390,425,1340,1360,335,370,180,1897.64,1897.67],'cm^-1')),
        HinderedRotor(inertia=(0.0899202,'amu*angstrom^2'), symmetry=1, barrier=(2.06744,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0899483,'amu*angstrom^2'), symmetry=1, barrier=(2.06809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0899293,'amu*angstrom^2'), symmetry=1, barrier=(2.06765,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.089929,'amu*angstrom^2'), symmetry=1, barrier=(2.06765,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41896,0.0435691,-1.65961e-05,1.84672e-09,7.85283e-14,39115.6,25.5241], Tmin=(100,'K'), Tmax=(2229.82,'K')), NASAPolynomial(coeffs=[18.1731,0.0243118,-9.69849e-06,1.59531e-09,-9.63089e-14,29851.5,-68.1331], Tmin=(2229.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(324.822,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJC) + radical(RCCJCC)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C[CH2](128)',
    structure = SMILES('[CH2]C[CH2]'),
    E0 = (290.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.000703322,'amu*angstrom^2'), symmetry=1, barrier=(7.98556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0167612,'amu*angstrom^2'), symmetry=1, barrier=(29.9599,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.12863,0.0145638,1.31003e-05,-2.16419e-08,7.8594e-12,34974.2,14.113], Tmin=(100,'K'), Tmax=(1043.7,'K')), NASAPolynomial(coeffs=[5.43609,0.0169627,-6.50459e-06,1.20126e-09,-8.4342e-14,33880.3,-0.0512239], Tmin=(1043.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH2](2461)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,229.711,230.18,230.787],'cm^-1')),
        HinderedRotor(inertia=(1.33306,'amu*angstrom^2'), symmetry=1, barrier=(50.5153,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,45331.5,10.6389], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,44095,-3.44606], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]CCC1[CH]C1(18990)',
    structure = SMILES('[CH2]CCC1[CH]C1'),
    E0 = (392.85,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77218,0.0366349,2.43802e-05,-5.05551e-08,1.99108e-11,47339.9,25.4982], Tmin=(100,'K'), Tmax=(1014.62,'K')), NASAPolynomial(coeffs=[10.3296,0.0323054,-1.2694e-05,2.37045e-09,-1.68436e-13,44089.7,-23.3698], Tmin=(1014.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.85,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(RCCJ) + radical(cyclopropane)"""),
)

species(
    label = '[CH2]C1[CH]CCC1(18991)',
    structure = SMILES('[CH2]C1[CH]CCC1'),
    E0 = (275.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.4438,0.0152188,8.90145e-05,-1.20562e-07,4.59617e-11,33163.6,23.4964], Tmin=(100,'K'), Tmax=(951.815,'K')), NASAPolynomial(coeffs=[10.469,0.0296653,-9.66861e-06,1.73007e-09,-1.25376e-13,29453.9,-26.2869], Tmin=(951.815,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(275.129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = 'C=CCC=CC(3289)',
    structure = SMILES('C=CCC=CC'),
    E0 = (52.7242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.53343,0.0442533,1.42878e-06,-2.63442e-08,1.12935e-11,6438.59,23.486], Tmin=(100,'K'), Tmax=(1054.99,'K')), NASAPolynomial(coeffs=[10.3549,0.0326291,-1.30708e-05,2.42483e-09,-1.69976e-13,3362.87,-25.3], Tmin=(1054.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(52.7242,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=CCCC(18992)',
    structure = SMILES('C=C=CCCC'),
    E0 = (100.277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23609,0.0520916,-1.85108e-05,-6.93363e-09,4.74714e-12,12167.3,23.1083], Tmin=(100,'K'), Tmax=(1116.38,'K')), NASAPolynomial(coeffs=[11.1606,0.0322566,-1.29876e-05,2.38474e-09,-1.64937e-13,8971.49,-30.2527], Tmin=(1116.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(100.277,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C1=CCCCC1(18947)',
    structure = SMILES('C1=CCCCC1'),
    E0 = (-21.2689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.38269,0.0137144,9.99078e-05,-1.3278e-07,4.97148e-11,-2480.2,16.3217], Tmin=(100,'K'), Tmax=(970.882,'K')), NASAPolynomial(coeffs=[11.9075,0.0299216,-1.07998e-05,2.06376e-09,-1.54228e-13,-6943.03,-42.807], Tmin=(970.882,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-21.2689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene)"""),
)

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=CC[CH2](18993)',
    structure = SMILES('[CH2]C=CC[CH2]'),
    E0 = (304.198,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180],'cm^-1')),
        HinderedRotor(inertia=(0.00396758,'amu*angstrom^2'), symmetry=1, barrier=(7.04864,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.985478,'amu*angstrom^2'), symmetry=1, barrier=(22.6581,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0401663,'amu*angstrom^2'), symmetry=1, barrier=(22.6996,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01079,0.0344277,7.32935e-06,-3.03227e-08,1.30186e-11,36666.4,21.0919], Tmin=(100,'K'), Tmax=(1010.22,'K')), NASAPolynomial(coeffs=[10.0278,0.0241677,-9.3358e-06,1.72607e-09,-1.22041e-13,33950.3,-23.0928], Tmin=(1010.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.198,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(RCCJ)"""),
)

species(
    label = '[CH]=CCC[CH2](2957)',
    structure = SMILES('[CH]=CCC[CH2]'),
    E0 = (412.04,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.137701,'amu*angstrom^2'), symmetry=1, barrier=(3.16602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142632,'amu*angstrom^2'), symmetry=1, barrier=(3.2794,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0401958,'amu*angstrom^2'), symmetry=1, barrier=(14.3342,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.84058,0.0407678,-1.49453e-05,-5.21373e-09,3.75887e-12,49640.4,22.2665], Tmin=(100,'K'), Tmax=(1101.28,'K')), NASAPolynomial(coeffs=[9.60315,0.0248089,-9.87415e-06,1.80514e-09,-1.24698e-13,47188.7,-19.3011], Tmin=(1101.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC=CC=C(18994)',
    structure = SMILES('[CH2]CC=CC=C'),
    E0 = (240.497,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,357.901,358.931],'cm^-1')),
        HinderedRotor(inertia=(0.16272,'amu*angstrom^2'), symmetry=1, barrier=(14.8013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161628,'amu*angstrom^2'), symmetry=1, barrier=(14.7664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162889,'amu*angstrom^2'), symmetry=1, barrier=(14.8191,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (81.1357,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37851,0.0456517,2.0177e-06,-3.50319e-08,1.66652e-11,29030.1,23.9091], Tmin=(100,'K'), Tmax=(981.656,'K')), NASAPolynomial(coeffs=[13.4534,0.024624,-8.90269e-06,1.62165e-09,-1.15324e-13,25301.9,-41.036], Tmin=(981.656,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.497,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[CH]CC=C(3287)',
    structure = SMILES('[CH2]C[CH]CC=C'),
    E0 = (335.622,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,1229.81,1235.8,1237.95],'cm^-1')),
        HinderedRotor(inertia=(0.21851,'amu*angstrom^2'), symmetry=1, barrier=(5.02397,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.220724,'amu*angstrom^2'), symmetry=1, barrier=(5.07488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219413,'amu*angstrom^2'), symmetry=1, barrier=(5.04473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.21855,'amu*angstrom^2'), symmetry=1, barrier=(5.02488,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79142,0.0492494,-2.42329e-05,5.42152e-09,-4.70612e-13,40444.5,26.8525], Tmin=(100,'K'), Tmax=(2628.46,'K')), NASAPolynomial(coeffs=[20.5879,0.0206452,-7.90933e-06,1.28135e-09,-7.68325e-14,30563.3,-81.9945], Tmin=(2628.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.622,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CCC[C]=C(18995)',
    structure = SMILES('[CH2]CCC[C]=C'),
    E0 = (379.006,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,1685,370,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,501.894,504.79,507.888],'cm^-1')),
        HinderedRotor(inertia=(0.00533,'amu*angstrom^2'), symmetry=1, barrier=(0.938468,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.256021,'amu*angstrom^2'), symmetry=1, barrier=(7.03195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0375062,'amu*angstrom^2'), symmetry=1, barrier=(7.01013,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.289271,'amu*angstrom^2'), symmetry=1, barrier=(6.97047,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2946,0.0558943,-3.40837e-05,1.04874e-08,-1.33184e-12,45683.8,26.5422], Tmin=(100,'K'), Tmax=(1749.52,'K')), NASAPolynomial(coeffs=[12.424,0.0304487,-1.22672e-05,2.17408e-09,-1.43891e-13,41789.6,-33.3758], Tmin=(1749.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(379.006,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][CH]CCC=C(10199)',
    structure = SMILES('[CH2][CH]CCC=C'),
    E0 = (335.61,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,180,1196.7,1198.43],'cm^-1')),
        HinderedRotor(inertia=(0.131425,'amu*angstrom^2'), symmetry=1, barrier=(3.02173,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130863,'amu*angstrom^2'), symmetry=1, barrier=(3.00881,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130688,'amu*angstrom^2'), symmetry=1, barrier=(3.00477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131528,'amu*angstrom^2'), symmetry=1, barrier=(3.02409,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55938,0.0510078,-2.66124e-05,6.6167e-09,-6.58045e-13,40454.3,27.8617], Tmin=(100,'K'), Tmax=(2219.43,'K')), NASAPolynomial(coeffs=[14.8429,0.027067,-1.04318e-05,1.75637e-09,-1.10562e-13,34558,-46.8139], Tmin=(2219.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.61,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(RCCJC)"""),
)

species(
    label = '[CH]=CCCC[CH2](3283)',
    structure = SMILES('[CH]=CCCC[CH2]'),
    E0 = (388.26,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,180,803.662],'cm^-1')),
        HinderedRotor(inertia=(0.134193,'amu*angstrom^2'), symmetry=1, barrier=(3.08535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.130547,'amu*angstrom^2'), symmetry=1, barrier=(3.00153,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131929,'amu*angstrom^2'), symmetry=1, barrier=(3.03331,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.676877,'amu*angstrom^2'), symmetry=1, barrier=(15.5627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.924506,0.0584054,-3.73455e-05,1.20693e-08,-1.58147e-12,46815.4,27.8224], Tmin=(100,'K'), Tmax=(1759.65,'K')), NASAPolynomial(coeffs=[15.0124,0.0263809,-1.00462e-05,1.72652e-09,-1.12027e-13,41857.5,-48.1045], Tmin=(1759.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(388.26,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C[CH]CCC(3277)',
    structure = SMILES('[CH]C=CCCC'),
    E0 = (294.357,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19512,0.0523843,-9.07468e-06,-1.60288e-08,7.4104e-12,35511.7,25.3109], Tmin=(100,'K'), Tmax=(1109.34,'K')), NASAPolynomial(coeffs=[9.92519,0.0391646,-1.58886e-05,2.90301e-09,-1.99733e-13,32451.3,-22.7764], Tmin=(1109.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(294.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]1[CH]CCCC1(18996)',
    structure = SMILES('[CH]1[CH]CCCC1'),
    E0 = (222.363,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.72783,0.018919,5.65084e-05,-6.405e-08,1.94816e-11,26797.1,18.6415], Tmin=(100,'K'), Tmax=(1152.05,'K')), NASAPolynomial(coeffs=[2.88945,0.0487386,-2.18736e-05,4.19811e-09,-2.95753e-13,24743.8,9.08882], Tmin=(1152.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.363,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cyclohexane) + radical(cyclohexane) + radical(cyclohexane)"""),
)

species(
    label = 'C=CC=CCC(3288)',
    structure = SMILES('C=CC=CCC'),
    E0 = (35.2502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33939,0.0449407,1.23904e-05,-4.71831e-08,2.10595e-11,4347.53,22.263], Tmin=(100,'K'), Tmax=(977.761,'K')), NASAPolynomial(coeffs=[13.6767,0.0268897,-9.65481e-06,1.76045e-09,-1.2562e-13,385.19,-44.905], Tmin=(977.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(35.2502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CCCC=C(10200)',
    structure = SMILES('C=CCCC=C'),
    E0 = (63.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4889,0.044133,5.49821e-06,-3.28721e-08,1.41067e-11,7761.35,23.363], Tmin=(100,'K'), Tmax=(1029.51,'K')), NASAPolynomial(coeffs=[11.1943,0.0314218,-1.24028e-05,2.30465e-09,-1.6263e-13,4438.26,-30.176], Tmin=(1029.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(63.7,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CC([CH2])C=C(3275)',
    structure = SMILES('[CH2]CC([CH2])C=C'),
    E0 = (338.275,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,3819.21,3819.62],'cm^-1')),
        HinderedRotor(inertia=(0.919173,'amu*angstrom^2'), symmetry=1, barrier=(21.1336,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.918952,'amu*angstrom^2'), symmetry=1, barrier=(21.1285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.78417,'amu*angstrom^2'), symmetry=1, barrier=(87.0054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127277,'amu*angstrom^2'), symmetry=1, barrier=(87.0368,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28274,0.0511641,-1.42784e-05,-1.45055e-08,8.61938e-12,40790.4,27.6428], Tmin=(100,'K'), Tmax=(1000.13,'K')), NASAPolynomial(coeffs=[11.0728,0.0305554,-1.11857e-05,1.97482e-09,-1.35045e-13,37904.5,-24.2273], Tmin=(1000.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC1CCC1(18948)',
    structure = SMILES('C=CC1CCC1'),
    E0 = (86.1229,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.18306,0.0180443,9.09788e-05,-1.27237e-07,4.88028e-11,10443.4,20.411], Tmin=(100,'K'), Tmax=(963.637,'K')), NASAPolynomial(coeffs=[13.3444,0.027085,-9.28474e-06,1.75639e-09,-1.32158e-13,5721.42,-46.3621], Tmin=(963.637,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.1229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + 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,-1.43376e-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 = (280.418,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (357.06,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (426.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (529.114,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (364.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (432.297,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (488.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (399.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (528.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (357.322,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (548.403,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (352.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (414.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (592.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (667.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (506.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (341.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (305.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (305.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (288.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (685.761,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (793.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (453.879,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (419.521,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (460.724,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (579.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (460.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (548.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (426.634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (367.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (358.665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (369.387,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (498.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (288.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C2H4(21)', '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]CC[CH]C=C(18946)'],
    products = ['[CH2][CH]C1CCC1(18981)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(76.6416,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 73.4 to 76.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C=CCC=C(18982)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]CCC=C=C(18983)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.42e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.7989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2713 used for Ca_Cds-HH;HJ
Exact match found for rate rule [Ca_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(21)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH
Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH2]C=CC[CH]C(18984)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH2]CCC=[C]C(18985)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.63e+08,'s^-1'), n=1.73, Ea=(207.731,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 123 used for R2H_S;C_rad_out_2H;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=C[CH][CH]CC(3285)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(25000,'s^-1'), n=2.28, Ea=(119.244,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 85 used for R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CC[C]=CC(18986)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;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]CCC(18987)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    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 = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH2]C[CH]C=CC(18988)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.15542e+07,'s^-1'), n=1, Ea=(267.985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] + [R4H_SDS;C_rad_out_2H;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2][C]=CCCC(18989)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=CC[CH][CH]C(3286)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.45388e+06,'s^-1'), n=1.705, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(T)(94)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.26649e+07,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2]C[CH2](128)', '[CH]=C[CH2](2461)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(3.67111e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_rad;C_pri_rad] for rate rule [Cd_rad;C_rad/H2/Cs]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH2]CCC1[CH]C1(18990)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH2]C1[CH]CCC1(18991)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.33457e+07,'s^-1'), n=1.02667, Ea=(60.9469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_HH_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=CCC=CC(3289)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=C=CCCC(18992)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C1=CCCCC1(18947)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_2H] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(19)', '[CH2]C=CC[CH2](18993)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(19)', '[CH]=CCC[CH2](2957)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS22',
    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 [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)', '[CH2]CC=CC=C(18994)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C2H4(T)(94)', 'butadiene13(2459)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(0.106847,'m^3/(mol*s)'), n=2.459, Ea=(4.91982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C[CH]CC=C(3287)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CCC[C]=C(18995)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2][CH]CCC=C(10199)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH]=CCCC[CH2](3283)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(8.32e+10,'s^-1'), n=0.77, Ea=(268.194,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 195 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH]=C[CH]CCC(3277)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['[CH]1[CH]CCCC1(18996)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(9.63396e+08,'s^-1'), n=0.483333, Ea=(87.4777,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=CC=CCC(3288)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=CCCC=C(10200)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]CC([CH2])C=C(3275)'],
    products = ['[CH2]CC[CH]C=C(18946)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]CC[CH]C=C(18946)'],
    products = ['C=CC1CCC1(18948)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '3541',
    isomers = [
        '[CH2]CC[CH]C=C(18946)',
    ],
    reactants = [
        ('C2H4(21)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3541',
    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,
)

