species(
    label = '[CH2]C(C=C)C[CH]C=C(18976)',
    structure = SMILES('[CH2]C=CCC([CH2])C=C'),
    E0 = (352.504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.162569,0.0716653,-2.41815e-05,-1.78449e-08,1.16684e-11,42545.7,34.6823], Tmin=(100,'K'), Tmax=(1003.19,'K')), NASAPolynomial(coeffs=[15.6153,0.0374088,-1.38662e-05,2.48385e-09,-1.72003e-13,38068.7,-46.7784], Tmin=(1003.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(352.504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Allyl_P)"""),
)

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

species(
    label = '[CH2]C=CCC1CC1[CH2](19760)',
    structure = SMILES('[CH2]C=CCC1CC1[CH2]'),
    E0 = (377.207,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.576381,0.0550507,3.25068e-05,-8.28044e-08,3.62538e-11,45509.1,31.2685], Tmin=(100,'K'), Tmax=(956.749,'K')), NASAPolynomial(coeffs=[17.8507,0.0327563,-1.08151e-05,1.92489e-09,-1.38173e-13,39918.6,-63.2482], Tmin=(956.749,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(377.207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Allyl_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]C1CC(C=C)C1(19761)',
    structure = SMILES('[CH2][CH]C1CC(C=C)C1'),
    E0 = (429.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00574,0.0460788,4.635e-05,-8.62908e-08,3.41388e-11,51759.2,32.4969], Tmin=(100,'K'), Tmax=(998.949,'K')), NASAPolynomial(coeffs=[14.7112,0.0391599,-1.52772e-05,2.89868e-09,-2.10014e-13,46628.1,-45.5869], Tmin=(998.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(429.309,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C1CC=CCC1[CH2](19762)',
    structure = SMILES('[CH2]C1CC=CCC1[CH2]'),
    E0 = (323.252,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07524,0.0425241,6.40727e-05,-1.12024e-07,4.60419e-11,39003.4,27.1203], Tmin=(100,'K'), Tmax=(947.216,'K')), NASAPolynomial(coeffs=[15.7376,0.0353335,-1.12056e-05,1.95433e-09,-1.39508e-13,33770.6,-55.7817], Tmin=(947.216,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.252,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(Isobutyl) + radical(Isobutyl)"""),
)

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

species(
    label = '[CH2]C=CCC(=C)C=C(19763)',
    structure = SMILES('[CH2]C=CCC(=C)C=C'),
    E0 = (254.43,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,350,440,435,1725,302.265,302.265,302.265],'cm^-1')),
        HinderedRotor(inertia=(0.29861,'amu*angstrom^2'), symmetry=1, barrier=(19.3601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.29861,'amu*angstrom^2'), symmetry=1, barrier=(19.3601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.29861,'amu*angstrom^2'), symmetry=1, barrier=(19.3601,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.29861,'amu*angstrom^2'), symmetry=1, barrier=(19.3601,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0916149,0.0701103,-1.61201e-05,-3.21043e-08,1.80819e-11,30755.7,30.3686], Tmin=(100,'K'), Tmax=(983.517,'K')), NASAPolynomial(coeffs=[18.7988,0.0303867,-1.0989e-05,2.00584e-09,-1.43044e-13,25317.4,-68.5118], Tmin=(983.517,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.43,'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)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C=C)CC=C=C(19764)',
    structure = SMILES('[CH2]C(C=C)CC=C=C'),
    E0 = (377.609,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,480.369,789.151],'cm^-1')),
        HinderedRotor(inertia=(0.502817,'amu*angstrom^2'), symmetry=1, barrier=(11.5607,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0271725,'amu*angstrom^2'), symmetry=1, barrier=(11.6422,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.506758,'amu*angstrom^2'), symmetry=1, barrier=(11.6514,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.29888,'amu*angstrom^2'), symmetry=1, barrier=(29.8639,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.162703,0.0742445,-4.31991e-05,5.5746e-09,2.74451e-12,45562.7,33.4563], Tmin=(100,'K'), Tmax=(1058.68,'K')), NASAPolynomial(coeffs=[14.8586,0.0360544,-1.36507e-05,2.43442e-09,-1.66355e-13,41479.6,-42.8692], Tmin=(1058.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(377.609,'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) + group(Cdd-CdsCds) + radical(Isobutyl)"""),
)

species(
    label = '[CH2][CH]C=C(2458)',
    structure = SMILES('[CH2]C=C[CH2]'),
    E0 = (274.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.210311,'amu*angstrom^2'), symmetry=1, barrier=(25.2351,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.779031,'amu*angstrom^2'), symmetry=1, barrier=(93.4717,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.56318,0.0223429,1.87067e-05,-3.93099e-08,1.63982e-11,33100.5,13.4097], Tmin=(100,'K'), Tmax=(974.264,'K')), NASAPolynomial(coeffs=[9.82995,0.0151966,-5.22272e-06,9.67656e-10,-7.0786e-14,30607.7,-26.985], Tmin=(974.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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

species(
    label = '[CH2]C=CC[C](C)C=C(19765)',
    structure = SMILES('[CH2]C=CC[C](C)C=C'),
    E0 = (279.402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,360,370,350,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.418234,0.0646103,-6.20553e-06,-3.32794e-08,1.60781e-11,33745.6,30.2376], Tmin=(100,'K'), Tmax=(1017.35,'K')), NASAPolynomial(coeffs=[14.7322,0.0395364,-1.52464e-05,2.79588e-09,-1.96103e-13,29218.3,-47.0019], Tmin=(1017.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(279.402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(C=C)CC=[C]C(19766)',
    structure = SMILES('[CH2]C(C=C)CC=[C]C'),
    E0 = (438.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.174654,0.0781796,-5.51456e-05,2.10209e-08,-3.34942e-12,52923.4,34.8343], Tmin=(100,'K'), Tmax=(1442.65,'K')), NASAPolynomial(coeffs=[13.8865,0.04016,-1.56135e-05,2.75215e-09,-1.83509e-13,48967.2,-36.3424], Tmin=(1442.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(438.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C=C[CH]C(C)C=C(19767)',
    structure = SMILES('[CH2]C=C[CH]C(C)C=C'),
    E0 = (288.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.347095,0.0646821,-2.36862e-06,-3.94309e-08,1.85622e-11,34847.8,31.1333], Tmin=(100,'K'), Tmax=(1015.39,'K')), NASAPolynomial(coeffs=[15.9941,0.0380902,-1.48599e-05,2.76363e-09,-1.96109e-13,29863.5,-53.4904], Tmin=(1015.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(288.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CCC(C)[C]=C(19768)',
    structure = SMILES('[CH2]C=CCC(C)[C]=C'),
    E0 = (385.263,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0487822,0.0752307,-3.82888e-05,5.74021e-10,3.94178e-12,46488.5,33.7883], Tmin=(100,'K'), Tmax=(1104.33,'K')), NASAPolynomial(coeffs=[15.4613,0.0389347,-1.55154e-05,2.84005e-09,-1.96475e-13,41893.6,-47.4894], Tmin=(1104.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C=C)C[C]=CC(19769)',
    structure = SMILES('[CH2]C(C=C)C[C]=CC'),
    E0 = (438.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.174654,0.0781796,-5.51456e-05,2.10209e-08,-3.34942e-12,52923.4,34.8343], Tmin=(100,'K'), Tmax=(1442.65,'K')), NASAPolynomial(coeffs=[13.8865,0.04016,-1.56135e-05,2.75215e-09,-1.83509e-13,48967.2,-36.3424], Tmin=(1442.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(438.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CC(C)C=C(19770)',
    structure = SMILES('[CH2]C=[C]CC(C)C=C'),
    E0 = (385.263,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0487822,0.0752307,-3.82888e-05,5.74021e-10,3.94178e-12,46488.5,33.7883], Tmin=(100,'K'), Tmax=(1104.33,'K')), NASAPolynomial(coeffs=[15.4613,0.0389347,-1.55154e-05,2.84005e-09,-1.96475e-13,41893.6,-47.4894], Tmin=(1104.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([CH]C=CC)C=C(19771)',
    structure = SMILES('[CH2]C([CH]C=CC)C=C'),
    E0 = (342.117,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.330772,0.0692684,-2.48362e-05,-1.17708e-08,8.19664e-12,41289.1,32.6931], Tmin=(100,'K'), Tmax=(1045.68,'K')), NASAPolynomial(coeffs=[13.7688,0.0403075,-1.54865e-05,2.79345e-09,-1.92483e-13,37251.7,-38.605], Tmin=(1045.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.117,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC(C)CC=C[CH2](19772)',
    structure = SMILES('[CH]=CC(C)CC=C[CH2]'),
    E0 = (394.518,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,975.527],'cm^-1')),
        HinderedRotor(inertia=(0.769949,'amu*angstrom^2'), symmetry=1, barrier=(17.7026,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0261948,'amu*angstrom^2'), symmetry=1, barrier=(17.6949,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.256405,'amu*angstrom^2'), symmetry=1, barrier=(5.89525,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.769679,'amu*angstrom^2'), symmetry=1, barrier=(17.6964,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.76991,'amu*angstrom^2'), symmetry=1, barrier=(17.7017,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0465124,0.0737535,-2.90342e-05,-1.23338e-08,9.22131e-12,47603.2,33.7226], Tmin=(100,'K'), Tmax=(1042.78,'K')), NASAPolynomial(coeffs=[16.3818,0.0374283,-1.46645e-05,2.69843e-09,-1.88918e-13,42764.5,-52.6358], Tmin=(1042.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(394.518,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C]=CCC(C)C=C(19773)',
    structure = SMILES('[CH2][C]=CCC(C)C=C'),
    E0 = (385.263,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0487822,0.0752307,-3.82888e-05,5.74021e-10,3.94178e-12,46488.5,33.7883], Tmin=(100,'K'), Tmax=(1104.33,'K')), NASAPolynomial(coeffs=[15.4613,0.0389347,-1.55154e-05,2.84005e-09,-1.96475e-13,41893.6,-47.4894], Tmin=(1104.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2][C](C=C)CC=CC(19774)',
    structure = SMILES('[CH2]C=C([CH2])CC=CC'),
    E0 = (280.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00297686,0.0752872,-3.39859e-05,-6.0279e-09,6.65493e-12,33908.1,32.104], Tmin=(100,'K'), Tmax=(1070.03,'K')), NASAPolynomial(coeffs=[16.1078,0.038529,-1.53231e-05,2.82113e-09,-1.9667e-13,29119.4,-52.9544], Tmin=(1070.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([C]=C)CC=CC(19775)',
    structure = SMILES('[CH2]C([C]=C)CC=CC'),
    E0 = (438.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.174654,0.0781796,-5.51456e-05,2.10209e-08,-3.34942e-12,52923.4,34.8343], Tmin=(100,'K'), Tmax=(1442.65,'K')), NASAPolynomial(coeffs=[13.8865,0.04016,-1.56135e-05,2.75215e-09,-1.83509e-13,48967.2,-36.3424], Tmin=(1442.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(438.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC([CH2])CC=CC(19776)',
    structure = SMILES('[CH]=CC([CH2])CC=CC'),
    E0 = (448.101,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,302.304,302.313],'cm^-1')),
        HinderedRotor(inertia=(0.118898,'amu*angstrom^2'), symmetry=1, barrier=(7.71054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118907,'amu*angstrom^2'), symmetry=1, barrier=(7.71049,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.118893,'amu*angstrom^2'), symmetry=1, barrier=(7.71056,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00184471,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.38113,'amu*angstrom^2'), symmetry=1, barrier=(24.7161,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.15392,0.0803214,-5.75378e-05,2.188e-08,-3.40485e-12,54052.8,35.9554], Tmin=(100,'K'), Tmax=(1505.93,'K')), NASAPolynomial(coeffs=[16.5962,0.0358299,-1.3221e-05,2.26096e-09,-1.47849e-13,49007.9,-51.7115], Tmin=(1505.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(448.101,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

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

species(
    label = '[CH2]C([CH2])C=C(2950)',
    structure = SMILES('[CH2]C([CH2])C=C'),
    E0 = (361.891,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,445.142],'cm^-1')),
        HinderedRotor(inertia=(0.0443051,'amu*angstrom^2'), symmetry=1, barrier=(6.21855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0429448,'amu*angstrom^2'), symmetry=1, barrier=(6.01401,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0394571,'amu*angstrom^2'), symmetry=1, barrier=(69.5556,'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=[2.03658,0.0357957,3.13672e-06,-3.00425e-08,1.51079e-11,43603,21.9964], Tmin=(100,'K'), Tmax=(906.69,'K')), NASAPolynomial(coeffs=[9.64728,0.0219245,-6.51397e-06,1.02238e-09,-6.65481e-14,41412.9,-18.4418], Tmin=(906.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C=C)CC1[CH]C1(19777)',
    structure = SMILES('[CH2]C(C=C)CC1[CH]C1'),
    E0 = (464.935,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.665877,0.0579631,1.06604e-05,-5.12675e-08,2.28913e-11,56052.5,34.1804], Tmin=(100,'K'), Tmax=(985.555,'K')), NASAPolynomial(coeffs=[14.4701,0.0380263,-1.39237e-05,2.51712e-09,-1.76808e-13,51578.8,-41.108], Tmin=(985.555,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(464.935,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(Isobutyl) + radical(cyclopropane)"""),
)

species(
    label = '[CH2]C=CCC1[CH]CC1(19778)',
    structure = SMILES('[CH2]C=CCC1[CH]CC1'),
    E0 = (364.585,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.953656,0.0479491,4.1344e-05,-8.0461e-08,3.18754e-11,43975.9,31.4693], Tmin=(100,'K'), Tmax=(1004.5,'K')), NASAPolynomial(coeffs=[14.3709,0.0404059,-1.59113e-05,3.01285e-09,-2.17254e-13,38965.4,-44.8446], Tmin=(1004.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.585,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutane) + radical(Allyl_P) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]C1[CH]CC(C=C)C1(19779)',
    structure = SMILES('[CH2]C1[CH]CC(C=C)C1'),
    E0 = (347.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3558,0.0355846,7.74829e-05,-1.21837e-07,4.8306e-11,41895.6,31.4261], Tmin=(100,'K'), Tmax=(957.722,'K')), NASAPolynomial(coeffs=[14.7235,0.0362849,-1.21548e-05,2.19227e-09,-1.58595e-13,36742.5,-46.0233], Tmin=(957.722,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(347.379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C1[CH]CCC=CC1(19742)',
    structure = SMILES('[CH2]C1[CH]CCC=CC1'),
    E0 = (343.812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32491,0.00177506,0.00024398,-3.52635e-07,1.46557e-10,41500.8,31.3612], Tmin=(100,'K'), Tmax=(906.358,'K')), NASAPolynomial(coeffs=[37.4354,-0.00878353,1.51823e-05,-3.20071e-09,2.07563e-13,28842.8,-173.019], Tmin=(906.358,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'C=CC(=C)CC=CC(19780)',
    structure = SMILES('C=CC(=C)CC=CC'),
    E0 = (102.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0601063,0.0729655,-2.58705e-05,-1.729e-08,1.14983e-11,12533.5,30.2021], Tmin=(100,'K'), Tmax=(1018.55,'K')), NASAPolynomial(coeffs=[16.8365,0.0358886,-1.3691e-05,2.50534e-09,-1.75806e-13,7621.78,-58.3777], Tmin=(1018.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C=CCC(C)C=C(19781)',
    structure = SMILES('C=C=CCC(C)C=C'),
    E0 = (172.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.143311,0.07253,-3.03711e-05,-7.68001e-09,6.82512e-12,20899.4,31.7472], Tmin=(100,'K'), Tmax=(1077.06,'K')), NASAPolynomial(coeffs=[15.3307,0.0390042,-1.55414e-05,2.86188e-09,-1.9933e-13,16301,-48.8105], Tmin=(1077.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(172.527,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'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) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=C[CH]CC[CH]C=C(18975)',
    structure = SMILES('[CH2]C=CCCC=C[CH2]'),
    E0 = (294.647,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,200,800,1600],'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 = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.99,'J/mol'), sigma=(6.42296,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.84 K, Pc=31.35 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.141091,0.0709136,-2.05518e-05,-2.0354e-08,1.17469e-11,35588.8,32.3747], Tmin=(100,'K'), Tmax=(1041.6,'K')), NASAPolynomial(coeffs=[16.1333,0.0383524,-1.52113e-05,2.82188e-09,-1.98607e-13,30692.1,-52.9438], Tmin=(1041.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(294.647,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CC[CH]CC=C(19748)',
    structure = SMILES('[CH2]C=CC[CH]CC=C'),
    E0 = (349.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,200,800,1200,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.430163,0.0724585,-4.29614e-05,1.25965e-08,-1.50629e-12,42210.5,34.7658], Tmin=(100,'K'), Tmax=(1865.24,'K')), NASAPolynomial(coeffs=[16.5612,0.037865,-1.51414e-05,2.65304e-09,-1.73535e-13,36192.9,-53.113], Tmin=(1865.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(RCCJCC)"""),
)

species(
    label = 'C=CC1CC=CCC1(18978)',
    structure = SMILES('C=CC1CC=CCC1'),
    E0 = (50.9809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29291,0.0340988,8.83251e-05,-1.34013e-07,5.2055e-11,6251.86,24.9511], Tmin=(100,'K'), Tmax=(973.989,'K')), NASAPolynomial(coeffs=[16.1828,0.0365065,-1.32663e-05,2.52137e-09,-1.87069e-13,336.604,-61.9681], Tmin=(973.989,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(50.9809,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclohexene)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C=CC[CH]C=C(19782)',
    structure = SMILES('[CH2]C=CCC=C[CH2]'),
    E0 = (319.697,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,180,1702.88],'cm^-1')),
        HinderedRotor(inertia=(0.940002,'amu*angstrom^2'), symmetry=1, barrier=(21.6125,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0453667,'amu*angstrom^2'), symmetry=1, barrier=(21.6336,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.938859,'amu*angstrom^2'), symmetry=1, barrier=(21.5862,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.938257,'amu*angstrom^2'), symmetry=1, barrier=(21.5724,'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=[0.891963,0.0548009,-2.00927e-06,-3.44976e-08,1.64359e-11,38574.5,27.4605], Tmin=(100,'K'), Tmax=(1007.62,'K')), NASAPolynomial(coeffs=[14.6519,0.0308083,-1.18923e-05,2.21118e-09,-1.57405e-13,34246.5,-46.7441], Tmin=(1007.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.697,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=CCC([CH2])C=C(19783)',
    structure = SMILES('[CH]=CCC([CH2])C=C'),
    E0 = (484.126,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,380.471,380.536],'cm^-1')),
        HinderedRotor(inertia=(0.00116395,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0883964,'amu*angstrom^2'), symmetry=1, barrier=(9.08362,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0883991,'amu*angstrom^2'), symmetry=1, barrier=(9.08409,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.26283,'amu*angstrom^2'), symmetry=1, barrier=(27.0052,'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=[0.753676,0.0619008,-2.81546e-05,-6.3148e-09,6.77666e-12,58352.1,30.877], Tmin=(100,'K'), Tmax=(1004.86,'K')), NASAPolynomial(coeffs=[13.4556,0.0309951,-1.13624e-05,2.01121e-09,-1.37894e-13,54807,-35.4023], Tmin=(1004.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(484.126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'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) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1CC(C=C)C1[CH2](19720)',
    structure = SMILES('[CH2]C1CC(C=C)C1[CH2]'),
    E0 = (430.644,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.879516,0.0467991,5.53812e-05,-1.06867e-07,4.53339e-11,51926.8,31.1961], Tmin=(100,'K'), Tmax=(939.898,'K')), NASAPolynomial(coeffs=[17.1932,0.0324674,-9.67441e-06,1.64328e-09,-1.17143e-13,46426.6,-59.4426], Tmin=(939.898,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(430.644,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C=C)C=CC=C(19784)',
    structure = SMILES('[CH2]C(C=C)C=CC=C'),
    E0 = (312.034,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,265.591,266.052,266.062],'cm^-1')),
        HinderedRotor(inertia=(0.280427,'amu*angstrom^2'), symmetry=1, barrier=(14.0336,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.399068,'amu*angstrom^2'), symmetry=1, barrier=(20.0912,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.279599,'amu*angstrom^2'), symmetry=1, barrier=(14.0347,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.280516,'amu*angstrom^2'), symmetry=1, barrier=(14.0333,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0358971,0.0793136,-5.47934e-05,1.45743e-08,4.36278e-13,37682.5,31.313], Tmin=(100,'K'), Tmax=(1036.15,'K')), NASAPolynomial(coeffs=[15.7533,0.0342495,-1.25582e-05,2.19987e-09,-1.48944e-13,33557.6,-49.5374], Tmin=(1036.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(312.034,'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(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([CH]CC=C)C=C(19731)',
    structure = SMILES('[CH2]C([CH]CC=C)C=C'),
    E0 = (407.792,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.147527,0.0744063,-4.4465e-05,1.12401e-08,-4.49146e-13,49193.3,37.4624], Tmin=(100,'K'), Tmax=(1235.9,'K')), NASAPolynomial(coeffs=[14.3612,0.039403,-1.53317e-05,2.72615e-09,-1.83574e-13,44839.9,-37.5196], Tmin=(1235.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(407.792,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C(C=C)CC[C]=C(19785)',
    structure = SMILES('[CH2]C(C=C)CC[C]=C'),
    E0 = (451.092,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0623986,0.0800956,-5.75494e-05,2.20922e-08,-3.49175e-12,54407.6,36.1307], Tmin=(100,'K'), Tmax=(1475.64,'K')), NASAPolynomial(coeffs=[15.7355,0.0372723,-1.4019e-05,2.42588e-09,-1.59912e-13,49745.2,-46.2316], Tmin=(1475.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C](C=C)CCC=C(19786)',
    structure = SMILES('[CH2]C=C([CH2])CCC=C'),
    E0 = (291.618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0321492,0.0750619,-2.95796e-05,-1.29433e-08,9.6101e-12,35230.4,32.64], Tmin=(100,'K'), Tmax=(1041.48,'K')), NASAPolynomial(coeffs=[16.8692,0.037449,-1.47263e-05,2.71742e-09,-1.90668e-13,30229.3,-56.6943], Tmin=(1041.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=CCCC([CH2])C=C(19787)',
    structure = SMILES('[CH]=CCCC([CH2])C=C'),
    E0 = (460.346,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0294875,0.0782753,-4.7456e-05,8.63643e-09,1.7923e-12,55520.7,35.9344], Tmin=(100,'K'), Tmax=(1071.24,'K')), NASAPolynomial(coeffs=[15.2145,0.0380019,-1.43739e-05,2.55519e-09,-1.73989e-13,51299.5,-43.1167], Tmin=(1071.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]C([C]=C)CCC=C(19788)',
    structure = SMILES('[CH2]C([C]=C)CCC=C'),
    E0 = (451.092,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1200,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0623986,0.0800956,-5.75494e-05,2.20922e-08,-3.49175e-12,54407.6,36.1307], Tmin=(100,'K'), Tmax=(1475.64,'K')), NASAPolynomial(coeffs=[15.7355,0.0372723,-1.4019e-05,2.42588e-09,-1.59912e-13,49745.2,-46.2316], Tmin=(1475.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=CC([CH2])CCC=C(19789)',
    structure = SMILES('[CH]=CC([CH2])CCC=C'),
    E0 = (460.346,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0294773,0.0782752,-4.74556e-05,8.63593e-09,1.7925e-12,55520.7,35.9344], Tmin=(100,'K'), Tmax=(1071.24,'K')), NASAPolynomial(coeffs=[15.2145,0.038002,-1.43739e-05,2.55521e-09,-1.7399e-13,51299.5,-43.1164], Tmin=(1071.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(460.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C[CH]CC(C)C=C(19790)',
    structure = SMILES('[CH]C=CCC(C)C=C'),
    E0 = (366.607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,200,800,1000,1200,1400,1600],'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 = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.100014,0.0728481,-2.10148e-05,-1.66855e-08,9.45623e-12,44244,33.9582], Tmin=(100,'K'), Tmax=(1076.56,'K')), NASAPolynomial(coeffs=[14.1177,0.0458764,-1.84225e-05,3.37559e-09,-2.33757e-13,39770.6,-41.4615], Tmin=(1076.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH2][CH]C1CC=CCC1(19733)',
    structure = SMILES('[CH2][CH]C1CC=CCC1'),
    E0 = (321.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20513,0.0417419,5.53566e-05,-9.20222e-08,3.51756e-11,38835.7,29.1022], Tmin=(100,'K'), Tmax=(1007.88,'K')), NASAPolynomial(coeffs=[13.3268,0.0419109,-1.67445e-05,3.19503e-09,-2.31187e-13,33940.2,-41.6372], Tmin=(1007.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.918,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = 'C=CCCC(=C)C=C(19791)',
    structure = SMILES('C=CCCC(=C)C=C'),
    E0 = (113.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.016949,0.0728189,-2.16586e-05,-2.40808e-08,1.44597e-11,13856.2,30.7679], Tmin=(100,'K'), Tmax=(1002.94,'K')), NASAPolynomial(coeffs=[17.7277,0.0345994,-1.29782e-05,2.375e-09,-1.67644e-13,8673.35,-62.8559], Tmin=(1002.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(113.907,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CC=CC(C)C=C(19792)',
    structure = SMILES('C=CC=CC(C)C=C'),
    E0 = (106.952,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0690279,0.0777631,-4.25469e-05,2.07979e-09,4.19203e-12,13019.9,29.653], Tmin=(100,'K'), Tmax=(1066.82,'K')), NASAPolynomial(coeffs=[16.2725,0.0371186,-1.4402e-05,2.61623e-09,-1.80997e-13,8359.33,-55.7441], Tmin=(1066.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.952,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]C(C=C)C([CH2])C=C(18977)',
    structure = SMILES('[CH2]C(C=C)C([CH2])C=C'),
    E0 = (410.36,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'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 = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3544.03,'J/mol'), sigma=(6.34433,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=553.57 K, Pc=31.49 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.198419,0.072214,-2.69317e-05,-1.67438e-08,1.23176e-11,49502.1,35.5542], Tmin=(100,'K'), Tmax=(959.237,'K')), NASAPolynomial(coeffs=[15.1937,0.0363154,-1.24404e-05,2.12778e-09,-1.43963e-13,45400,-42.5519], Tmin=(959.237,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.36,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC1CC(C=C)C1(18979)',
    structure = SMILES('C=CC1CC(C=C)C1'),
    E0 = (158.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0941,0.0384196,7.94232e-05,-1.28498e-07,5.11507e-11,19175.4,26.958], Tmin=(100,'K'), Tmax=(967.543,'K')), NASAPolynomial(coeffs=[17.6121,0.0336829,-1.17586e-05,2.21571e-09,-1.65141e-13,13004.4,-67.5588], Tmin=(967.543,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.373,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'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(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + 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 = (352.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (389.741,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (429.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (484.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (466.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (601.2,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (427.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (504.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (482.744,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (560.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (471.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (537.142,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (600.767,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (429.572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (620.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (438.826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (425.162,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (440.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (550.507,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (580.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (549.428,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (738.544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (578.44,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (476.769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (412.614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (379.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (377.477,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (377.477,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (512.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (512.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (360.704,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (701.26,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (865.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (458.736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (525.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (532.894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (651.288,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (545.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (620.698,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (495.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (497.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (498.884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (439.981,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (441.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (430.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (570.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (360.788,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['butadiene13(2459)', 'butadiene13(2459)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C=CCC1CC1[CH2](19760)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 335 used for R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2][CH]C1CC(C=C)C1(19761)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(76.8056,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 73.4 to 76.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C1CC=CCC1[CH2](19762)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.95e+10,'s^-1'), n=0.53, Ea=(131.796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SMSR;doublebond_intra_2H_pri;radadd_intra_cs2H] for rate rule [R7_SMSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH2]C=CCC(=C)C=C(19763)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4.88727,'m^3/(mol*s)'), n=1.9687, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 18 used for Cds-CdCs_Cds-HH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -8.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction6',
    reactants = ['H(3)', '[CH2]C(C=C)CC=C=C(19764)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS6',
    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 = 'reaction7',
    reactants = ['[CH2][CH]C=C(2458)', 'butadiene13(2459)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(56000,'cm^3/(mol*s)'), n=2.41, Ea=(55.8564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 817 used for Cds-CdH_Cds-HH;CsJ-CdHH
Exact match found for rate rule [Cds-CdH_Cds-HH;CsJ-CdHH]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C2H3(30)', '[CH2]C=CCC=C(18982)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(6870,'cm^3/(mol*s)'), n=2.41, Ea=(13.7235,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 432 used for Cds-CsH_Cds-HH;CdsJ-H
Exact match found for rate rule [Cds-CsH_Cds-HH;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C=CC[C](C)C=C(19765)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.307e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C(C=C)CC=[C]C(19766)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C=C[CH]C(C)C=C(19767)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]C=CCC(C)[C]=C(19768)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 204 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H
Exact match found for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C=C)C[C]=CC(19769)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH2]C=[C]CC(C)C=C(19770)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C([CH]C=CC)C=C(19771)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(7.15542e+07,'s^-1'), n=1, Ea=(267.985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] + [R4H_SDS;C_rad_out_2H;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC(C)CC=C[CH2](19772)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2][C]=CCC(C)C=C(19773)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2][C](C=C)CC=CC(19774)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(126000,'s^-1'), n=1.85, Ea=(88.2824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SMSS;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]C([C]=C)CC=CC(19775)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.45376e+06,'s^-1'), n=1.75294, Ea=(111.66,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_Cd;Cs_H_out_2H] + [R6H_RSSMS;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_RSSMS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=CC([CH2])CC=CC(19776)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS20',
    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 [R7H;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 = 'reaction21',
    reactants = ['[CH2][CH]C=C(2458)', '[CH2][CH]C=C(2458)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.2533e+08,'m^3/(mol*s)'), n=0.074875, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cd;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 8.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH]=C[CH2](2461)', '[CH2]C([CH2])C=C(2950)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.67111e+08,'m^3/(mol*s)'), n=-0.424942, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;C_rad/H2/Cs] + [Cd_rad;C_pri_rad] for rate rule [Cd_rad;C_rad/H2/Cs]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C(C=C)CC1[CH]C1(19777)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C=CCC1[CH]CC1(19778)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.01e+08,'s^-1'), n=1.02, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R4_Cs_RR_D;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C1[CH]CC(C=C)C1(19779)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C1[CH]CCC=CC1(19742)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=CC(=C)CC=CC(19780)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=C=CCC(C)C=C(19781)'],
    transitionState = 'TS28',
    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 = 'reaction32',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=C[CH]CC[CH]C=C(18975)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C=CC[CH]CC=C(19748)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=CC1CC=CCC1(18978)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['CH2(19)', '[CH2]C=CC[CH]C=C(19782)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['CH2(19)', '[CH]=CCC([CH2])C=C(19783)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad]
Euclidian distance = 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2]C1CC(C=C)C1[CH2](19720)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(2.15e+11,'s^-1'), n=0.21, Ea=(106.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 159 used for R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd
Exact match found for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)', '[CH2]C(C=C)C=CC=C(19784)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.35e+08,'cm^3/(mol*s)'), n=1.64, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2557 used for Cds-CsH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]C([CH]CC=C)C=C(19731)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 160 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]C(C=C)CC[C]=C(19785)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2][C](C=C)CCC=C(19786)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.32587e+10,'s^-1'), n=0.723333, Ea=(193.022,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_H/Cd;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH]=CCCC([CH2])C=C(19787)'],
    transitionState = 'TS39',
    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 = 'reaction40',
    reactants = ['[CH2]C([C]=C)CCC=C(19788)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(74200,'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_H/Cd] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH]=CC([CH2])CCC=C(19789)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(14044.1,'s^-1'), n=1.88125, Ea=(37.5252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH]=C[CH]CC(C)C=C(19790)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS42',
    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 = 'reaction43',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['[CH2][CH]C1CC=CCC1(19733)'],
    transitionState = 'TS43',
    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 = 'reaction44',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=CCCC(=C)C=C(19791)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2.6374e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=CC=CC(C)C=C(19792)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C=C)C([CH2])C=C(18977)'],
    products = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH2]C(C=C)C[CH]C=C(18976)'],
    products = ['C=CC1CC(C=C)C1(18979)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '3577',
    isomers = [
        '[CH2]C(C=C)C[CH]C=C(18976)',
    ],
    reactants = [
        ('butadiene13(2459)', 'butadiene13(2459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3577',
    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,
)

