species(
    label = '[CH2]CC(C)[CH]C=C(1132)',
    structure = SMILES('[CH2]C=CC(C)C[CH2]'),
    E0 = (248.666,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,1268.48,1269.23],'cm^-1')),
        HinderedRotor(inertia=(0.860407,'amu*angstrom^2'), symmetry=1, barrier=(19.7825,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.125218,'amu*angstrom^2'), symmetry=1, barrier=(2.87901,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.124765,'amu*angstrom^2'), symmetry=1, barrier=(2.86859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.860834,'amu*angstrom^2'), symmetry=1, barrier=(19.7923,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.860231,'amu*angstrom^2'), symmetry=1, barrier=(19.7784,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.577771,0.0629928,-1.50837e-05,-2.06048e-08,1.10905e-11,30041.4,30.4804], Tmin=(100,'K'), Tmax=(1040.01,'K')), NASAPolynomial(coeffs=[13.9787,0.0370218,-1.45065e-05,2.66636e-09,-1.86422e-13,25871.1,-41.3456], Tmin=(1040.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.666,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(RCCJ)"""),
)

species(
    label = 'C=CC=CC(381)',
    structure = SMILES('C=CC=CC'),
    E0 = (57.8956,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.831076,'amu*angstrom^2'), symmetry=1, barrier=(19.1081,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.833175,'amu*angstrom^2'), symmetry=1, barrier=(19.1563,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3140.68,'J/mol'), sigma=(5.4037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00727,0.0328459,1.55855e-05,-4.25745e-08,1.84259e-11,7044.82,16.9534], Tmin=(100,'K'), Tmax=(972.32,'K')), NASAPolynomial(coeffs=[11.2869,0.0212416,-7.50361e-06,1.3618e-09,-9.72233e-14,3984.25,-34.0139], Tmin=(972.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.8956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C2H4(45)',
    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: FFCM1(-)"""),
)

species(
    label = '[CH2][CH]C1CCC1C(1139)',
    structure = SMILES('[CH2][CH]C1CCC1C'),
    E0 = (324.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.41811,0.0384781,5.22974e-05,-8.68729e-08,3.34194e-11,39105.9,28.2637], Tmin=(100,'K'), Tmax=(1000.35,'K')), NASAPolynomial(coeffs=[12.6121,0.038568,-1.50901e-05,2.85626e-09,-2.06219e-13,34622.2,-36.9613], Tmin=(1000.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(324.238,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = 'H(19)',
    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=CC(C)C=C(1140)',
    structure = SMILES('[CH2]C=CC(C)C=C'),
    E0 = (170.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.499941,'amu*angstrom^2'), symmetry=1, barrier=(11.4946,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.24184,'amu*angstrom^2'), symmetry=1, barrier=(5.56037,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0721788,'amu*angstrom^2'), symmetry=1, barrier=(21.8181,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.948881,'amu*angstrom^2'), symmetry=1, barrier=(21.8166,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.512784,0.067028,-3.84306e-05,7.57676e-09,5.44479e-13,20658.4,27.0237], Tmin=(100,'K'), Tmax=(1202.29,'K')), NASAPolynomial(coeffs=[13.7649,0.0352079,-1.40389e-05,2.53976e-09,-1.7315e-13,16585.1,-43.0394], Tmin=(1202.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(170.654,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]CC(C)C=C=C(1141)',
    structure = SMILES('[CH2]CC(C)C=C=C'),
    E0 = (273.771,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,201.704,202.217],'cm^-1')),
        HinderedRotor(inertia=(0.00412857,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00410817,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.609727,'amu*angstrom^2'), symmetry=1, barrier=(17.6651,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.607442,'amu*angstrom^2'), symmetry=1, barrier=(17.662,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.566994,0.0656531,-3.41538e-05,2.53874e-09,2.43641e-12,33058.8,29.2966], Tmin=(100,'K'), Tmax=(1135.27,'K')), NASAPolynomial(coeffs=[13.5664,0.035123,-1.39936e-05,2.54944e-09,-1.75348e-13,29123.1,-39.4017], Tmin=(1135.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(273.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C=C[CH]C(377)',
    structure = SMILES('[CH2]C=C[CH]C'),
    E0 = (240.064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.0180055,'amu*angstrom^2'), symmetry=1, barrier=(19.7234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.34503,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0180001,'amu*angstrom^2'), symmetry=1, barrier=(19.7225,'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=[2.18178,0.0283568,2.70949e-05,-5.14684e-08,2.05693e-11,28948.9,17.5848], Tmin=(100,'K'), Tmax=(990.212,'K')), NASAPolynomial(coeffs=[10.2369,0.0240425,-9.12514e-06,1.70243e-09,-1.22294e-13,25969.9,-28.1844], Tmin=(990.212,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.064,'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(Allyl_S)"""),
)

species(
    label = '[CH2]C=CC(C)[CH]C(1142)',
    structure = SMILES('[CH2]C=CC(C)[CH]C'),
    E0 = (237.962,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.707461,0.0612549,-1.64316e-05,-1.46784e-08,7.88412e-12,28748.1,30.7888], Tmin=(100,'K'), Tmax=(1098.62,'K')), NASAPolynomial(coeffs=[12.6823,0.039282,-1.5959e-05,2.95307e-09,-2.0554e-13,24811.8,-34.0488], Tmin=(1098.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(237.962,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC(C)C=[C]C(1143)',
    structure = SMILES('[CH2]CC(C)C=[C]C'),
    E0 = (335.008,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.66738,0.0685679,-4.25939e-05,1.34929e-08,-1.77006e-12,40415.6,30.355], Tmin=(100,'K'), Tmax=(1700.74,'K')), NASAPolynomial(coeffs=[14.0102,0.0371869,-1.49168e-05,2.64395e-09,-1.75314e-13,35877,-41.102], Tmin=(1700.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.008,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=C[C](C)CC(1144)',
    structure = SMILES('[CH2]C=C[C](C)CC'),
    E0 = (175.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.830879,0.0567299,1.21524e-06,-3.59949e-08,1.62845e-11,21221.2,26.0377], Tmin=(100,'K'), Tmax=(1014.98,'K')), NASAPolynomial(coeffs=[12.8209,0.0385152,-1.47792e-05,2.69742e-09,-1.88504e-13,17291.6,-39.3534], Tmin=(1014.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.4,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_T)"""),
)

species(
    label = '[CH2]CC(C)[C]=CC(1145)',
    structure = SMILES('[CH2]CC(C)[C]=CC'),
    E0 = (335.008,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,324.931,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0926522,'amu*angstrom^2'), symmetry=1, barrier=(6.94166,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0926522,'amu*angstrom^2'), symmetry=1, barrier=(6.94166,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.248988,'amu*angstrom^2'), symmetry=1, barrier=(18.6546,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0926522,'amu*angstrom^2'), symmetry=1, barrier=(6.94167,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.374224,'amu*angstrom^2'), symmetry=1, barrier=(28.0375,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.66738,0.0685679,-4.25939e-05,1.34929e-08,-1.77006e-12,40415.6,30.355], Tmin=(100,'K'), Tmax=(1700.74,'K')), NASAPolynomial(coeffs=[14.0102,0.0371869,-1.49168e-05,2.64395e-09,-1.75314e-13,35877,-41.102], Tmin=(1700.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.008,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=CC([CH2])CC(1146)',
    structure = SMILES('[CH2]C=CC([CH2])CC'),
    E0 = (248.502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.57603,0.0637743,-1.67189e-05,-2.0622e-08,1.19044e-11,30021.3,30.4795], Tmin=(100,'K'), Tmax=(999.074,'K')), NASAPolynomial(coeffs=[13.705,0.0363862,-1.33983e-05,2.38527e-09,-1.64395e-13,26141.4,-39.1362], Tmin=(999.074,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=[C]C(C)CC(1147)',
    structure = SMILES('[CH2]C=[C]C(C)CC'),
    E0 = (281.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,180,1269.75],'cm^-1')),
        HinderedRotor(inertia=(0.0812047,'amu*angstrom^2'), symmetry=1, barrier=(1.86706,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0811874,'amu*angstrom^2'), symmetry=1, barrier=(1.86666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765048,'amu*angstrom^2'), symmetry=1, barrier=(17.59,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765066,'amu*angstrom^2'), symmetry=1, barrier=(17.5904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765053,'amu*angstrom^2'), symmetry=1, barrier=(17.5901,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.46238,0.0673385,-3.08252e-05,-2.1985e-09,4.17266e-12,33964,29.5849], Tmin=(100,'K'), Tmax=(1109.64,'K')), NASAPolynomial(coeffs=[13.55,0.0379141,-1.50488e-05,2.74179e-09,-1.88896e-13,29966.5,-39.8421], Tmin=(1109.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(281.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C[C](C)C=CC(1148)',
    structure = SMILES('[CH2]C[C](C)C=CC'),
    E0 = (229.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.805075,0.0606197,-1.96824e-05,-8.58194e-09,5.37384e-12,27683.1,27.6416], Tmin=(100,'K'), Tmax=(1125.45,'K')), NASAPolynomial(coeffs=[11.214,0.0408213,-1.62144e-05,2.94024e-09,-2.01422e-13,24251.1,-28.6439], Tmin=(1125.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Allyl_T)"""),
)

species(
    label = '[CH2][C]=CC(C)CC(1149)',
    structure = SMILES('[CH2][C]=CC(C)CC'),
    E0 = (281.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,180,1269.75],'cm^-1')),
        HinderedRotor(inertia=(0.0812047,'amu*angstrom^2'), symmetry=1, barrier=(1.86706,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0811874,'amu*angstrom^2'), symmetry=1, barrier=(1.86666,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765048,'amu*angstrom^2'), symmetry=1, barrier=(17.59,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765066,'amu*angstrom^2'), symmetry=1, barrier=(17.5904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.765053,'amu*angstrom^2'), symmetry=1, barrier=(17.5901,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.46238,0.0673385,-3.08252e-05,-2.1985e-09,4.17266e-12,33964,29.5849], Tmin=(100,'K'), Tmax=(1109.64,'K')), NASAPolynomial(coeffs=[13.55,0.0379141,-1.50488e-05,2.74179e-09,-1.88896e-13,29966.5,-39.8421], Tmin=(1109.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(281.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2][CH]C(C)C=CC(1150)',
    structure = SMILES('[CH2][CH]C(C)C=CC'),
    E0 = (291.709,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,953.172,953.174],'cm^-1')),
        HinderedRotor(inertia=(0.00213724,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118473,'amu*angstrom^2'), symmetry=1, barrier=(6.63112,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11847,'amu*angstrom^2'), symmetry=1, barrier=(6.63108,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118471,'amu*angstrom^2'), symmetry=1, barrier=(6.63111,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118466,'amu*angstrom^2'), symmetry=1, barrier=(6.63105,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.599362,0.0656239,-3.70226e-05,1.00262e-08,-1.08194e-12,35215,32.7252], Tmin=(100,'K'), Tmax=(2109.55,'K')), NASAPolynomial(coeffs=[19.6325,0.0295341,-1.13607e-05,1.91638e-09,-1.2085e-13,27184.8,-73.3062], Tmin=(2109.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]CC([CH2])C=CC(1133)',
    structure = SMILES('[CH2]CC([CH2])C=CC'),
    E0 = (302.249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,235.944,3126.86],'cm^-1')),
        HinderedRotor(inertia=(0.0999532,'amu*angstrom^2'), symmetry=1, barrier=(3.94859,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00302818,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.489215,'amu*angstrom^2'), symmetry=1, barrier=(19.3257,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0999548,'amu*angstrom^2'), symmetry=1, barrier=(3.94858,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.15463,'amu*angstrom^2'), symmetry=1, barrier=(85.1166,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.476828,0.0684966,-4.03676e-05,1.01223e-08,-3.25364e-13,36486.4,32.3489], Tmin=(100,'K'), Tmax=(1199.64,'K')), NASAPolynomial(coeffs=[12.6282,0.0378383,-1.43599e-05,2.5194e-09,-1.68492e-13,32861.6,-31.4426], Tmin=(1199.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = 'C2H4(T)(169)',
    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[CH]C(652)',
    structure = SMILES('[CH2]C[CH]C'),
    E0 = (255.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,2031.17],'cm^-1')),
        HinderedRotor(inertia=(0.245019,'amu*angstrom^2'), symmetry=1, barrier=(5.63347,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00192273,'amu*angstrom^2'), symmetry=1, barrier=(5.62982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.244967,'amu*angstrom^2'), symmetry=1, barrier=(5.63227,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.1063,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98997,0.0287412,-9.51469e-06,4.19232e-10,1.90526e-13,30780.1,16.8971], Tmin=(100,'K'), Tmax=(2154.56,'K')), NASAPolynomial(coeffs=[12.4231,0.0182241,-7.06316e-06,1.16769e-09,-7.11818e-14,25091.4,-39.6212], Tmin=(2154.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(255.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJC) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH2](321)',
    structure = SMILES('[CH]C=C'),
    E0 = (376.654,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,229.711,230.18,230.787],'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]CC(C)C1[CH]C1(1151)',
    structure = SMILES('[CH2]CC(C)C1[CH]C1'),
    E0 = (363.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08893,0.0494866,1.85125e-05,-5.20826e-08,2.14161e-11,43821.4,29.9153], Tmin=(100,'K'), Tmax=(1015,'K')), NASAPolynomial(coeffs=[12.54,0.0382414,-1.49408e-05,2.778e-09,-1.96851e-13,39751.5,-34.0975], Tmin=(1015,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(RCCJ) + radical(cyclopropane)"""),
)

species(
    label = '[CH2]C1[CH]C(C)CC1(1152)',
    structure = SMILES('[CH2]C1[CH]C(C)CC1'),
    E0 = (242.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76703,0.0279975,8.33815e-05,-1.22355e-07,4.75591e-11,29242.3,27.1969], Tmin=(100,'K'), Tmax=(956.507,'K')), NASAPolynomial(coeffs=[12.6288,0.0356856,-1.19635e-05,2.14885e-09,-1.54716e-13,24734.9,-37.4218], Tmin=(956.507,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'C=CC(C)C=CC(1153)',
    structure = SMILES('C=CC(C)C=CC'),
    E0 = (19.1544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.652296,0.0678241,-4.07045e-05,1.22288e-08,-1.50543e-12,2428.65,26.2453], Tmin=(100,'K'), Tmax=(1814.24,'K')), NASAPolynomial(coeffs=[15.1923,0.0357657,-1.41981e-05,2.48844e-09,-1.6318e-13,-2847.01,-52.5623], Tmin=(1814.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.1544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=CC(C)CC(1154)',
    structure = SMILES('C=C=CC(C)CC'),
    E0 = (68.5245,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.55699,0.0646379,-2.29129e-05,-1.04385e-08,7.04714e-12,8374.94,27.5435], Tmin=(100,'K'), Tmax=(1079.07,'K')), NASAPolynomial(coeffs=[13.4115,0.0379959,-1.50814e-05,2.76511e-09,-1.9187e-13,4377.65,-41.1177], Tmin=(1079.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.5245,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cdd-Cd)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CH2(S)(40)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C=CCC[CH2](1155)',
    structure = SMILES('[CH2]C=CCC[CH2]'),
    E0 = (280.418,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,3392.82],'cm^-1')),
        HinderedRotor(inertia=(0.1347,'amu*angstrom^2'), symmetry=1, barrier=(3.09702,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08236,'amu*angstrom^2'), symmetry=1, barrier=(24.8856,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.08231,'amu*angstrom^2'), symmetry=1, barrier=(24.8845,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.024794,'amu*angstrom^2'), symmetry=1, barrier=(24.8848,'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 = 'CC1C=CCCC1(1134)',
    structure = SMILES('CC1C=CCCC1'),
    E0 = (-53.0211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.70262,0.0262505,9.5647e-05,-1.36624e-07,5.22293e-11,-6272.46,20.7618], Tmin=(100,'K'), Tmax=(971.677,'K')), NASAPolynomial(coeffs=[14.2991,0.0354397,-1.27733e-05,2.4169e-09,-1.78977e-13,-11602.2,-54.4759], Tmin=(971.677,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-53.0211,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene)"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C=CC([CH2])C(1156)',
    structure = SMILES('[CH2]C=CC([CH2])C'),
    E0 = (272.282,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.00514534,'amu*angstrom^2'), symmetry=1, barrier=(4.602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.674437,'amu*angstrom^2'), symmetry=1, barrier=(15.5066,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0173543,'amu*angstrom^2'), symmetry=1, barrier=(15.7571,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.3039,'amu*angstrom^2'), symmetry=1, barrier=(75.9633,'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=[1.32272,0.0477992,1.34891e-06,-3.42469e-08,1.64572e-11,32854.3,25.5548], Tmin=(100,'K'), Tmax=(967.428,'K')), NASAPolynomial(coeffs=[12.2803,0.0288316,-1.00792e-05,1.77004e-09,-1.22479e-13,29501.6,-33.3163], Tmin=(967.428,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(272.282,'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-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)C[CH2](1157)',
    structure = SMILES('[CH]=CC(C)C[CH2]'),
    E0 = (380.288,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.203609,'amu*angstrom^2'), symmetry=1, barrier=(4.68138,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0333249,'amu*angstrom^2'), symmetry=1, barrier=(14.5726,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.201081,'amu*angstrom^2'), symmetry=1, barrier=(4.62325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0338407,'amu*angstrom^2'), symmetry=1, barrier=(14.575,'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=[1.16245,0.0532975,-1.92653e-05,-8.85841e-09,6.13222e-12,45848.1,26.6985], Tmin=(100,'K'), Tmax=(1061.38,'K')), NASAPolynomial(coeffs=[11.8868,0.0304981,-1.19413e-05,2.17954e-09,-1.51158e-13,42579.2,-30.3536], Tmin=(1061.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(380.288,'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(Cds_P)"""),
)

species(
    label = '[CH2]CC(C)=CC=C(1158)',
    structure = SMILES('[CH2]CC(C)=CC=C'),
    E0 = (201.441,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,3000,3100,440,815,1455,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,233.462,234.977],'cm^-1')),
        HinderedRotor(inertia=(0.376669,'amu*angstrom^2'), symmetry=1, barrier=(14.7954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00309171,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.378561,'amu*angstrom^2'), symmetry=1, barrier=(14.7749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.380245,'amu*angstrom^2'), symmetry=1, barrier=(14.7941,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.501574,0.0660228,-2.96933e-05,-6.68678e-09,6.83306e-12,24363.2,27.8147], Tmin=(100,'K'), Tmax=(1036.06,'K')), NASAPolynomial(coeffs=[14.7015,0.0326806,-1.25202e-05,2.2745e-09,-1.58073e-13,20267.9,-46.7585], Tmin=(1036.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC=CC=C(180)',
    structure = SMILES('[CH2]CC=CC=C'),
    E0 = (240.497,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,358.21,358.706],'cm^-1')),
        HinderedRotor(inertia=(0.163122,'amu*angstrom^2'), symmetry=1, barrier=(14.8006,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.161671,'amu*angstrom^2'), symmetry=1, barrier=(14.7893,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.162529,'amu*angstrom^2'), symmetry=1, barrier=(14.7968,'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 = 'CH3(34)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH2]C[C](C)CC=C(1159)',
    structure = SMILES('[CH2]C[C](C)CC=C'),
    E0 = (297.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39197,0.064105,-3.73672e-05,1.13958e-08,-1.55821e-12,35821.7,28.7951], Tmin=(100,'K'), Tmax=(1444.99,'K')), NASAPolynomial(coeffs=[6.99743,0.0485879,-2.12592e-05,3.96413e-09,-2.72426e-13,34201.8,-0.311349], Tmin=(1444.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(297.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2]CC(C)C[C]=C(1160)',
    structure = SMILES('[CH2]CC(C)C[C]=C'),
    E0 = (349.531,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.465769,0.0703205,-4.48642e-05,1.45924e-08,-1.94857e-12,42172,31.4921], Tmin=(100,'K'), Tmax=(1699.79,'K')), NASAPolynomial(coeffs=[15.3915,0.0351968,-1.3869e-05,2.43598e-09,-1.60638e-13,37097.9,-48.4343], Tmin=(1699.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.531,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2][CH]C(C)CC=C(1161)',
    structure = SMILES('[CH2][CH]C(C)CC=C'),
    E0 = (306.232,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.606375,0.0653608,-3.39703e-05,6.13584e-09,2.41679e-13,36960.9,33.0791], Tmin=(100,'K'), Tmax=(1367.43,'K')), NASAPolynomial(coeffs=[13.7059,0.0377168,-1.53558e-05,2.76955e-09,-1.86611e-13,32380.4,-37.8671], Tmin=(1367.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(306.232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC([CH2])CC=C(1162)',
    structure = SMILES('[CH2]CC([CH2])CC=C'),
    E0 = (316.772,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3010,987.5,1337.5,450,1655,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.493963,0.0678734,-3.52066e-05,2.71769e-09,2.67769e-12,38232.9,32.6865], Tmin=(100,'K'), Tmax=(1088.7,'K')), NASAPolynomial(coeffs=[12.7148,0.0378777,-1.44144e-05,2.56042e-09,-1.73774e-13,34688.6,-31.367], Tmin=(1088.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(316.772,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CCC(C)C[CH2](1163)',
    structure = SMILES('[CH]=CCC(C)C[CH2]'),
    E0 = (358.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.350341,0.0701995,-4.04776e-05,8.17485e-09,5.08381e-13,43291.7,31.8314], Tmin=(100,'K'), Tmax=(1199.65,'K')), NASAPolynomial(coeffs=[14.1828,0.0367965,-1.46146e-05,2.63989e-09,-1.79862e-13,39057.6,-41.2346], Tmin=(1199.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(358.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + longDistanceInteraction_noncyclic(CsCs-ST) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH]C(C)CC(1164)',
    structure = SMILES('[CH]C=CC(C)CC'),
    E0 = (262.605,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.513714,0.0649559,-1.3556e-05,-1.94449e-08,9.67851e-12,31719.5,29.7544], Tmin=(100,'K'), Tmax=(1078.34,'K')), NASAPolynomial(coeffs=[12.1983,0.0448684,-1.79628e-05,3.27886e-09,-2.263e-13,27847.4,-33.7676], Tmin=(1078.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(262.605,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CC1[CH][CH]CCC1(1165)',
    structure = SMILES('CC1[CH][CH]CCC1'),
    E0 = (201.968,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94117,0.0306351,6.08233e-05,-7.98012e-08,2.64909e-11,24377.5,23.417], Tmin=(100,'K'), Tmax=(1095.42,'K')), NASAPolynomial(coeffs=[6.97994,0.0520753,-2.30894e-05,4.4688e-09,-3.18793e-13,20883.3,-12.2615], Tmin=(1095.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.968,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'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-CsCsHH) + group(Cs-CsHHH) + ring(Cyclohexane) + radical(Cs_S) + radical(cyclohexane)"""),
)

species(
    label = 'C=CC=C(C)CC(1166)',
    structure = SMILES('C=CC=C(C)CC'),
    E0 = (-3.80486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.47181,0.0652078,-1.89926e-05,-1.92024e-08,1.13523e-11,-319.802,26.1346], Tmin=(100,'K'), Tmax=(1018.92,'K')), NASAPolynomial(coeffs=[14.8445,0.0350787,-1.33469e-05,2.43063e-09,-1.69789e-13,-4613.62,-50.1723], Tmin=(1018.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.80486,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CCC(C)C=C(1167)',
    structure = SMILES('C=CCC(C)C=C'),
    E0 = (31.9478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80576,0.0567091,1.07938e-06,-3.64845e-08,1.65092e-11,3969.22,28.507], Tmin=(100,'K'), Tmax=(1021.05,'K')), NASAPolynomial(coeffs=[13.5815,0.0369458,-1.43791e-05,2.65833e-09,-1.87418e-13,-218.441,-41.1254], Tmin=(1021.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9478,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CC([CH]C)C=C(1131)',
    structure = SMILES('[CH2]CC([CH]C)C=C'),
    E0 = (303.954,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.614193,0.0650495,-3.26338e-05,4.49387e-09,8.41262e-13,36686.8,33.0812], Tmin=(100,'K'), Tmax=(1303.32,'K')), NASAPolynomial(coeffs=[13.2502,0.0382504,-1.55803e-05,2.82436e-09,-1.915e-13,32375.4,-35.1316], Tmin=(1303.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C[CH]C(C)C=C(1168)',
    structure = SMILES('[CH2]C[CH]C(C)C=C'),
    E0 = (303.954,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.614193,0.0650495,-3.26338e-05,4.49387e-09,8.41262e-13,36686.8,33.0812], Tmin=(100,'K'), Tmax=(1303.32,'K')), NASAPolynomial(coeffs=[13.2502,0.0382504,-1.55803e-05,2.82436e-09,-1.915e-13,32375.4,-35.1316], Tmin=(1303.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = 'C=CC1CCC1C(1135)',
    structure = SMILES('C=CC1CCC1C'),
    E0 = (53.3011,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50544,0.0308316,8.53232e-05,-1.29015e-07,5.04015e-11,6522.1,24.1146], Tmin=(100,'K'), Tmax=(966.993,'K')), NASAPolynomial(coeffs=[15.5152,0.0330871,-1.15692e-05,2.17274e-09,-1.61298e-13,997.702,-57.5593], Tmin=(966.993,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(53.3011,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + 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 = (248.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (324.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (392.487,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (497.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (330.996,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (396.361,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (456.397,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (370.002,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (496.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (331.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (325.57,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (358.245,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (321.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (380.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (357.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (563.975,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (632.322,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (474.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (308.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (273.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (273.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (699.339,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (256.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (653.362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (761.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (418.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (378.154,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (393.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (423.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (549.727,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (430.775,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (436.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (516.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (394.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (336.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (326.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (337.634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (463.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (430.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (256.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=CC=CC(381)', 'C2H4(45)'],
    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(C)[CH]C=C(1132)'],
    products = ['[CH2][CH]C1CCC1C(1139)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(75.572,'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 72.3 to 75.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[CH2]C=CC(C)C=C(1140)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    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(19)', '[CH2]CC(C)C=C=C(1141)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    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(45)', '[CH2]C=C[CH]C(377)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 224 used for Cds-HH_Cds-HH;CsJ-CdCsH
Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdCsH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]C=CC(C)[CH]C(1142)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.48e+07,'s^-1'), n=1.57, Ea=(147.695,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 106 used for R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]CC(C)C=[C]C(1143)'],
    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(C)[CH]C=C(1132)'],
    products = ['[CH2]C=C[C](C)CC(1144)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.59157e+08,'s^-1'), n=1.13, Ea=(121.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]CC(C)[C]=CC(1145)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    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]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]C=CC([CH2])CC(1146)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.74, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 109 used for R4H_SSS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C=[C]C(C)CC(1147)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]C[C](C)C=CC(1148)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H;C_rad_out_2H;Cs_H_out_Cs2] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_Cs2]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2][C]=CC(C)CC(1149)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH2][CH]C(C)C=CC(1150)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]CC([CH2])C=CC(1133)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C2H4(T)(169)', '[CH2]C=C[CH]C(377)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS16',
    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="""Estimated using an average for rate rule [C_rad/H/CdCs;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C[CH]C(652)', '[CH]=C[CH2](321)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.79546e+07,'m^3/(mol*s)'), n=-0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C_rad/H/NonDeC] for rate rule [Cd_rad;C_rad/H/NonDeC]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]CC(C)C1[CH]C1(1151)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]C1[CH]C(C)CC1(1152)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.89094e+07,'s^-1'), n=0.979167, Ea=(60.1101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RH_D;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=CC(C)C=CC(1153)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=C=CC(C)CC(1154)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['CH2(S)(40)', '[CH2]C=CCC[CH2](1155)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(873476,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C/H2/OneDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['CC1C=CCCC1(1134)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['CH2(T)(33)', '[CH2]C=CC([CH2])C(1156)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['CH2(T)(33)', '[CH]=CC(C)C[CH2](1157)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['H(19)', '[CH2]CC(C)=CC=C(1158)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(7.17e+07,'cm^3/(mol*s)'), n=1.64, Ea=(4.93712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2570 used for Cds-CsCs_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C2H4(T)(169)', 'C=CC=CC(381)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(0.00517591,'m^3/(mol*s)'), n=2.41374, Ea=(2.11244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]CC=CC=C(180)', 'CH3(34)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(11300,'cm^3/(mol*s)'), n=2.41, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 471 used for Cds-CsH_Cds-CdH;CsJ-HHH
Exact match found for rate rule [Cds-CsH_Cds-CdH;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]C[C](C)CC=C(1159)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(2.94e+08,'s^-1'), n=1.27, Ea=(125.938,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 162 used for R2H_S;C_rad_out_Cs2;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_Cs2;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]CC(C)C[C]=C(1160)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2][CH]C(C)CC=C(1161)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['[CH2]CC([CH2])CC=C(1162)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS32',
    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 = 'reaction33',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH]=CCC(C)C[CH2](1163)'],
    transitionState = 'TS33',
    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 = 'reaction34',
    reactants = ['[CH]=C[CH]C(C)CC(1164)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS34',
    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 = 'reaction35',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['CC1[CH][CH]CCC1(1165)'],
    transitionState = 'TS35',
    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 = 'reaction36',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=CC=C(C)CC(1166)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(2.00399e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=CCC(C)C=C(1167)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['[CH2]CC([CH]C)C=C(1131)'],
    products = ['[CH2]CC(C)[CH]C=C(1132)'],
    transitionState = 'TS38',
    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-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['[CH2]C[CH]C(C)C=C(1168)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(6.59e+09,'s^-1'), n=0.99, Ea=(182.004,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for cCs(-HC)CJ;CsJ-CdH;CH3
Exact match found for rate rule [cCs(-HC)CJ;CsJ-CdH;CH3]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]CC(C)[CH]C=C(1132)'],
    products = ['C=CC1CCC1C(1135)'],
    transitionState = 'TS40',
    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 = '181',
    isomers = [
        '[CH2]CC(C)[CH]C=C(1132)',
    ],
    reactants = [
        ('C=CC=CC(381)', 'C2H4(45)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '181',
    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,
)

