species(
    label = 'CHPD(407)(406)',
    structure = SMILES('C1C=CCCCC=1'),
    E0 = (72.8504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.815077,0.0542245,7.00763e-06,-4.80543e-08,2.21793e-11,8890.61,7.61919], Tmin=(100,'K'), Tmax=(987.481,'K')), NASAPolynomial(coeffs=[16.3155,0.0286278,-1.06044e-05,1.97595e-09,-1.42758e-13,4016.04,-76.1476], Tmin=(987.481,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.8504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene)"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    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 = 'C7H9(408)(407)',
    structure = SMILES('[CH]1CC=CC=CC1'),
    E0 = (267.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.05029,0.0548564,-1.71402e-05,-1.22379e-08,7.31431e-12,32264.5,9.34222], Tmin=(100,'K'), Tmax=(1067.28,'K')), NASAPolynomial(coeffs=[12.4249,0.0319753,-1.27385e-05,2.35045e-09,-1.64068e-13,28711.7,-51.544], Tmin=(1067.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(267.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC)"""),
)

species(
    label = 'C7H9(424)(423)',
    structure = SMILES('[CH]1C=CCCC=C1'),
    E0 = (192.073,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.50916,-0.0350071,0.000330111,-4.45689e-07,1.817e-10,23218.4,21.3615], Tmin=(100,'K'), Tmax=(904.504,'K')), NASAPolynomial(coeffs=[40.5538,-0.0269711,2.44452e-05,-4.92867e-09,3.21553e-13,9125.04,-198.225], Tmin=(904.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C)"""),
)

species(
    label = '[C]1=CC=CCCC1(845)',
    structure = SMILES('[C]1=CC=CCCC1'),
    E0 = (310.692,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.768498,0.0589739,-1.82471e-05,-1.82743e-08,1.10431e-11,37494.6,8.95384], Tmin=(100,'K'), Tmax=(1016.06,'K')), NASAPolynomial(coeffs=[15.2699,0.027889,-1.07467e-05,1.99338e-09,-1.41491e-13,33205.4,-67.8437], Tmin=(1016.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(310.692,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCCCC=C1(846)',
    structure = SMILES('[C]1=CCCCC=C1'),
    E0 = (271.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.72053,0.0609687,-2.28133e-05,-1.41996e-08,9.9797e-12,32823.4,8.24802], Tmin=(100,'K'), Tmax=(998.484,'K')), NASAPolynomial(coeffs=[14.8463,0.0285937,-1.05528e-05,1.90163e-09,-1.3276e-13,28795.5,-65.9233], Tmin=(998.484,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]1C=CCC[CH]C1(847)',
    structure = SMILES('[CH]1C=CCC[CH]C1'),
    E0 = (312.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25811,-0.0163673,0.000258984,-3.54382e-07,1.44296e-10,37708.6,23.8591], Tmin=(100,'K'), Tmax=(908.124,'K')), NASAPolynomial(coeffs=[33.1736,-0.0105794,1.49391e-05,-3.08685e-09,1.98119e-13,26239.9,-154.54], Tmin=(908.124,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(312.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Allyl_S)"""),
)

species(
    label = '[C]1=CCCC[CH]C1(848)',
    structure = SMILES('[C]1=CCCC[CH]C1'),
    E0 = (409.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03174,-0.00659935,0.000225433,-3.16851e-07,1.30438e-10,49346.1,26.252], Tmin=(100,'K'), Tmax=(906.246,'K')), NASAPolynomial(coeffs=[31.8973,-0.00851956,1.36025e-05,-2.85288e-09,1.84893e-13,38598.8,-144.322], Tmin=(906.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CC[CH]CCC1(849)',
    structure = SMILES('[C]1=CC[CH]CCC1'),
    E0 = (409.309,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03174,-0.00659935,0.000225433,-3.16851e-07,1.30438e-10,49346.1,26.252], Tmin=(100,'K'), Tmax=(906.246,'K')), NASAPolynomial(coeffs=[31.8973,-0.00851956,1.36025e-05,-2.85288e-09,1.84893e-13,38598.8,-144.322], Tmin=(906.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Cds_S) + radical(RCCJCC)"""),
)

species(
    label = '[CH]1C[CH]CC=CC1(850)',
    structure = SMILES('[CH]1C[CH]CC=CC1'),
    E0 = (365.925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33956,-0.0109796,0.00022722,-3.11288e-07,1.26705e-10,44114.9,26.5443], Tmin=(100,'K'), Tmax=(906.685,'K')), NASAPolynomial(coeffs=[28.6889,-0.00383768,1.12763e-05,-2.41836e-09,1.55988e-13,34265.2,-125.963], Tmin=(906.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(365.925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[C]1=C[CH]CCCC1(851)',
    structure = SMILES('[C]1=C[CH]CCCC1'),
    E0 = (355.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95009,-0.0119846,0.000257188,-3.59931e-07,1.48022e-10,42939.8,22.8743], Tmin=(100,'K'), Tmax=(907.683,'K')), NASAPolynomial(coeffs=[36.3822,-0.0152618,1.72656e-05,-3.52144e-09,2.2703e-13,30573.4,-173.594], Tmin=(907.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]1C=C[CH]CCC1(852)',
    structure = SMILES('[CH]1C=C[CH]CCC1'),
    E0 = (259.234,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17636,-0.0217516,0.000290736,-3.97461e-07,1.6188e-10,31302.2,19.7886], Tmin=(100,'K'), Tmax=(909.243,'K')), NASAPolynomial(coeffs=[37.6598,-0.0173238,1.86036e-05,-3.75571e-09,2.40281e-13,18214,-184.512], Tmin=(909.243,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.234,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Allyl_S)"""),
)

species(
    label = '[C]1[CH]CCCCC=1(853)',
    structure = SMILES('[C]1[CH]CCCCC=1'),
    E0 = (355.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95009,-0.0119846,0.000257188,-3.59931e-07,1.48022e-10,42939.8,22.1811], Tmin=(100,'K'), Tmax=(907.683,'K')), NASAPolynomial(coeffs=[36.3822,-0.0152618,1.72656e-05,-3.52144e-09,2.2703e-13,30573.4,-174.287], Tmin=(907.683,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]1[CH]CCC=CC1(854)',
    structure = SMILES('[CH]1[CH]CCC=CC1'),
    E0 = (365.925,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33956,-0.0109796,0.00022722,-3.11288e-07,1.26705e-10,44114.9,27.2375], Tmin=(100,'K'), Tmax=(906.685,'K')), NASAPolynomial(coeffs=[28.6889,-0.00383768,1.12763e-05,-2.41836e-09,1.55988e-13,34265.2,-125.27], Tmin=(906.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(365.925,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(RCCJCC) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=CCCCC=[CH](855)',
    structure = SMILES('[CH]=CCCCC=[CH]'),
    E0 = (534.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2995,3025,975,1000,1300,1375,400,500,1630,1680,3115,3125,620,680,785,800,1600,1700,337.02,337.12],'cm^-1')),
        HinderedRotor(inertia=(0.162917,'amu*angstrom^2'), symmetry=1, barrier=(13.1993,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0283248,'amu*angstrom^2'), symmetry=1, barrier=(2.28978,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.574086,'amu*angstrom^2'), symmetry=1, barrier=(13.1994,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.574096,'amu*angstrom^2'), symmetry=1, barrier=(13.1996,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.475673,0.0683398,-4.89883e-05,1.80153e-08,-2.68644e-12,64373.3,30.0646], Tmin=(100,'K'), Tmax=(1568.64,'K')), NASAPolynomial(coeffs=[15.9415,0.0289026,-1.1277e-05,1.98826e-09,-1.32168e-13,59521.2,-51.512], Tmin=(1568.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(534.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CCC[CH2](856)',
    structure = SMILES('[CH]=CC=CCC[CH2]'),
    E0 = (463.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,3000,3100,440,815,1455,1000,381.297,381.314],'cm^-1')),
        HinderedRotor(inertia=(0.129715,'amu*angstrom^2'), symmetry=1, barrier=(13.3844,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.129729,'amu*angstrom^2'), symmetry=1, barrier=(13.3843,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.129735,'amu*angstrom^2'), symmetry=1, barrier=(13.3843,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.129717,'amu*angstrom^2'), symmetry=1, barrier=(13.3843,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549812,0.0652362,-3.29546e-05,-3.79979e-09,6.14836e-12,55917.2,29.532], Tmin=(100,'K'), Tmax=(1026.67,'K')), NASAPolynomial(coeffs=[15.217,0.0291835,-1.10964e-05,2.01691e-09,-1.40639e-13,51793.9,-47.0284], Tmin=(1026.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + 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(Cds_P) + radical(RCCJ)"""),
)

species(
    label = 'C7H10(425)(424)',
    structure = SMILES('[CH2]C=CC=CC[CH2]'),
    E0 = (322.527,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,730.947,731.016],'cm^-1')),
        HinderedRotor(inertia=(0.129315,'amu*angstrom^2'), symmetry=1, barrier=(2.97321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.883398,'amu*angstrom^2'), symmetry=1, barrier=(20.3111,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.51616,'amu*angstrom^2'), symmetry=1, barrier=(80.8435,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.237725,'amu*angstrom^2'), symmetry=1, barrier=(20.3112,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.99301,0.0525501,3.92354e-06,-4.15549e-08,1.95238e-11,38911.4,28.6566], Tmin=(100,'K'), Tmax=(978.361,'K')), NASAPolynomial(coeffs=[14.2852,0.0302045,-1.08772e-05,1.96084e-09,-1.3821e-13,34779,-43.0064], Tmin=(978.361,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.527,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'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) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(RCCJ) + radical(C=CC=CCJ)"""),
)

species(
    label = '[C]1CC=CCCC1(857)',
    structure = SMILES('[C]1CC=CCCC1'),
    E0 = (408.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62652,0.000667045,0.000219142,-3.16459e-07,1.31373e-10,49291.6,33.4496], Tmin=(100,'K'), Tmax=(907.902,'K')), NASAPolynomial(coeffs=[34.3625,-0.00932651,1.38774e-05,-2.88658e-09,1.85905e-13,37815.1,-151.788], Tmin=(907.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = '[C]1C=CCCCC1(858)',
    structure = SMILES('[C]1C=CCCCC1'),
    E0 = (408.722,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62652,0.000667045,0.000219142,-3.16459e-07,1.31373e-10,49291.6,33.4496], Tmin=(100,'K'), Tmax=(907.902,'K')), NASAPolynomial(coeffs=[34.3625,-0.00932651,1.38774e-05,-2.88658e-09,1.85905e-13,37815.1,-151.788], Tmin=(907.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.722,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cycloheptane)"""),
)

species(
    label = 'C7H10(426)(425)',
    structure = SMILES('C1=CC2CCCC12'),
    E0 = (153.726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24101,0.0162136,0.000100984,-1.34162e-07,4.97836e-11,18572.4,15.5477], Tmin=(100,'K'), Tmax=(980.32,'K')), NASAPolynomial(coeffs=[11.9837,0.0334719,-1.26566e-05,2.44324e-09,-1.81797e-13,13922.7,-45.2338], Tmin=(980.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (479.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (409.629,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (522.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (487.835,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (338.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (432.17,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (472.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (374.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (364.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (277.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (380.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (390.899,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (540.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (471.901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (330.616,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (425.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (430.465,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (195.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H(3)(3)', 'C7H9(408)(407)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)(3)', 'C7H9(424)(423)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', '[C]1=CC=CCCC1(845)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[C]1=CCCCC=C1(846)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]1C=CCC[CH]C1(847)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.64935e+10,'s^-1'), n=0.2551, Ea=(25.8154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad;XH_Rrad_De] + [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[C]1=CCCC[CH]C1(848)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 0 used for R2radExo;Y_rad_De;XH_Rrad_NDe
Exact match found for rate rule [R2radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[C]1=CC[CH]CCC1(849)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for R3radExo;Y_rad_NDe;XH_Rrad_NDe
Exact match found for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_NDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]1C[CH]CC=CC1(850)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.104e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[C]1=C[CH]CCCC1(851)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.552e+09,'s^-1'), n=0.311, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_NDe;XH_Rrad] for rate rule [R4radEndo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]1C=C[CH]CCC1(852)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.036e+09,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad_De;XH_Rrad_De] for rate rule [R4radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[C]1[CH]CCCCC=1(853)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(8.50442e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]1[CH]CCC=CC1(854)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CCCCC=[CH](855)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.35773e+13,'s^-1'), n=0.0154583, Ea=(6.01101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;Y_rad_out;Ypri_rad_out] for rate rule [R7;CdsingleH_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=CC=CCC[CH2](856)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Ypri_rad_out] for rate rule [R7;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C7H10(425)(424)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R7;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]1CC=CCCC1(857)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.84965e+11,'s^-1'), n=0.4135, Ea=(17.2276,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;CsJ2C;CH2(C=C)] for rate rule [CsJ2-C;CsJ2(CsC);CH2(C=C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[C]1C=CCCCC1(858)'],
    products = ['CHPD(407)(406)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.65514e+12,'s^-1'), n=-0.428961, Ea=(21.7426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;CsJ2(C=C);CH2(C)] + [CsJ2-C;CsJ2(C=C);CH] for rate rule [CsJ2-C;CsJ2(C=C);CH2(C)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CHPD(407)(406)'],
    products = ['C7H10(426)(425)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

network(
    label = '9',
    isomers = [
        'CHPD(407)(406)',
    ],
    reactants = [
        ('H(3)(3)', 'C7H9(408)(407)'),
        ('H(3)(3)', 'C7H9(424)(423)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '9',
    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,
)

