species(
    label = '[CH2]CC([CH2])C=CC(5514)',
    structure = SMILES('[CH2]CC([CH2])C=CC'),
    E0 = (302.249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,204.471,3142.09],'cm^-1')),
        HinderedRotor(inertia=(0.000210644,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.230082,'amu*angstrom^2'), symmetry=1, barrier=(6.82914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.658206,'amu*angstrom^2'), symmetry=1, barrier=(19.5477,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.230216,'amu*angstrom^2'), symmetry=1, barrier=(6.82845,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.8677,'amu*angstrom^2'), symmetry=1, barrier=(85.0932,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.476828,0.0684966,-4.03676e-05,1.01223e-08,-3.25364e-13,36486.4,32.3489], Tmin=(100,'K'), Tmax=(1199.64,'K')), NASAPolynomial(coeffs=[12.6282,0.0378383,-1.43599e-05,2.5194e-09,-1.68492e-13,32861.6,-31.4426], Tmin=(1199.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(302.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(RCCJ)"""),
)

species(
    label = 'C2H4(19)(20)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C5H8(203)(202)',
    structure = SMILES('C=CC=CC'),
    E0 = (57.8956,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.831463,'amu*angstrom^2'), symmetry=1, barrier=(19.117,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.832954,'amu*angstrom^2'), symmetry=1, barrier=(19.1513,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3140.68,'J/mol'), sigma=(5.4037,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=490.57 K, Pc=45.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.00727,0.0328459,1.55855e-05,-4.25745e-08,1.84259e-11,7044.82,16.9534], Tmin=(100,'K'), Tmax=(972.32,'K')), NASAPolynomial(coeffs=[11.2869,0.0212416,-7.50361e-06,1.3618e-09,-9.72233e-14,3984.25,-34.0139], Tmin=(972.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(57.8956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = '[CH2]CC1CC1[CH]C(5896)',
    structure = SMILES('[CH2]CC1CC1[CH]C'),
    E0 = (328.657,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11839,0.0476429,2.55042e-05,-6.03952e-08,2.4538e-11,39645.9,29.3252], Tmin=(100,'K'), Tmax=(1008.26,'K')), NASAPolynomial(coeffs=[13.1,0.0373428,-1.45656e-05,2.72579e-09,-1.94597e-13,35337.2,-37.9631], Tmin=(1008.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(328.657,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(RCCJ) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C1CCC1[CH]C(5897)',
    structure = SMILES('[CH2]C1CCC1[CH]C'),
    E0 = (324.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40057,0.0394299,5.01524e-05,-8.63743e-08,3.40855e-11,39086.5,28.3204], Tmin=(100,'K'), Tmax=(979.751,'K')), NASAPolynomial(coeffs=[12.5025,0.0376629,-1.38305e-05,2.54006e-09,-1.81322e-13,34820.4,-35.682], Tmin=(979.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(324.074,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Cs_S) + radical(Isobutyl)"""),
)

species(
    label = 'H(3)(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]CC(=C)C=CC(5898)',
    structure = SMILES('[CH2]CC(=C)C=CC'),
    E0 = (202.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,234.052,234.12],'cm^-1')),
        HinderedRotor(inertia=(0.378473,'amu*angstrom^2'), symmetry=1, barrier=(14.7879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00306087,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.380527,'amu*angstrom^2'), symmetry=1, barrier=(14.7873,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.379377,'amu*angstrom^2'), symmetry=1, barrier=(14.7893,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.501574,0.0660228,-2.96933e-05,-6.68678e-09,6.83306e-12,24539.3,27.6587], Tmin=(100,'K'), Tmax=(1036.06,'K')), NASAPolynomial(coeffs=[14.7015,0.0326806,-1.25202e-05,2.2745e-09,-1.58073e-13,20444.1,-46.9144], Tmin=(1036.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C(C=C)C=CC(5899)',
    structure = SMILES('[CH2]C(C=C)C=CC'),
    E0 = (224.237,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,252.509,252.548],'cm^-1')),
        HinderedRotor(inertia=(0.145571,'amu*angstrom^2'), symmetry=1, barrier=(6.58942,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145592,'amu*angstrom^2'), symmetry=1, barrier=(6.58899,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145644,'amu*angstrom^2'), symmetry=1, barrier=(6.58908,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.390217,'amu*angstrom^2'), symmetry=1, barrier=(17.6584,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.1622,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.875379,0.0673484,-4.68768e-05,1.82504e-08,-3.06278e-12,27082.8,27.21], Tmin=(100,'K'), Tmax=(1340.99,'K')), NASAPolynomial(coeffs=[10.1563,0.0396646,-1.59103e-05,2.85556e-09,-1.9274e-13,24593.7,-20.2884], Tmin=(1340.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl)"""),
)

species(
    label = 'C2H4(T)(890)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C4H7(330)(329)',
    structure = SMILES('[CH2]CC=C'),
    E0 = (191.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,345.95],'cm^-1')),
        HinderedRotor(inertia=(0.0750762,'amu*angstrom^2'), symmetry=1, barrier=(6.3755,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0750726,'amu*angstrom^2'), symmetry=1, barrier=(6.37551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0984,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2897.21,'J/mol'), sigma=(5.21305,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.48601,0.0277403,-7.5101e-07,-1.39971e-08,6.14188e-12,23115.6,15.6915], Tmin=(100,'K'), Tmax=(1051,'K')), NASAPolynomial(coeffs=[7.36564,0.0210619,-8.1931e-06,1.49014e-09,-1.03098e-13,21433,-11.2175], Tmin=(1051,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(191.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), label="""buten3yl1""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH3CHCH(840)',
    structure = SMILES('[CH]=CC'),
    E0 = (254.492,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,180,694.504,1531.97,4000],'cm^-1')),
        HinderedRotor(inertia=(0.102104,'amu*angstrom^2'), symmetry=1, barrier=(2.34757,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0718,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22802,0.0118521,1.72185e-05,-2.70818e-08,1.02846e-11,30640.6,10.1787], Tmin=(100,'K'), Tmax=(988.71,'K')), NASAPolynomial(coeffs=[5.81111,0.014019,-5.21097e-06,9.49013e-10,-6.67731e-14,29513.2,-5.37262], Tmin=(988.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.492,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""propen1yl""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]C=C[CH]C(1593)',
    structure = SMILES('[CH2]C=C[CH]C'),
    E0 = (240.064,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,1242.27],'cm^-1')),
        HinderedRotor(inertia=(0.0179972,'amu*angstrom^2'), symmetry=1, barrier=(19.724,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.34496,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.857764,'amu*angstrom^2'), symmetry=1, barrier=(19.7217,'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=[2.18177,0.028357,2.70944e-05,-5.14677e-08,2.0569e-11,28948.9,17.5848], Tmin=(100,'K'), Tmax=(990.215,'K')), NASAPolynomial(coeffs=[10.237,0.0240424,-9.12509e-06,1.70242e-09,-1.22293e-13,25969.8,-28.1847], Tmin=(990.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.064,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C[C](C)C=CC(5900)',
    structure = SMILES('[CH2]C[C](C)C=CC'),
    E0 = (229.147,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,360,370,350,194.052,3536.31],'cm^-1')),
        HinderedRotor(inertia=(0.00447488,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.873574,'amu*angstrom^2'), symmetry=1, barrier=(23.3531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.20984,'amu*angstrom^2'), symmetry=1, barrier=(5.61169,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00842836,'amu*angstrom^2'), symmetry=1, barrier=(23.3531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.30064,'amu*angstrom^2'), symmetry=1, barrier=(88.2351,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.805075,0.0606197,-1.96824e-05,-8.58194e-09,5.37384e-12,27683.1,27.6416], Tmin=(100,'K'), Tmax=(1125.45,'K')), NASAPolynomial(coeffs=[11.214,0.0408213,-1.62144e-05,2.94024e-09,-2.01422e-13,24251.1,-28.6439], Tmin=(1125.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_T) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C([CH]C)C=CC(5901)',
    structure = SMILES('[CH2]C([CH]C)C=CC'),
    E0 = (291.545,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.658938,0.0660377,-3.87343e-05,1.15996e-08,-1.43221e-12,35191,32.4762], Tmin=(100,'K'), Tmax=(1810.68,'K')), NASAPolynomial(coeffs=[14.4545,0.0355615,-1.34872e-05,2.30391e-09,-1.48747e-13,30195.2,-42.2698], Tmin=(1810.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.545,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = '[CH2][CH]C(C)C=CC(5902)',
    structure = SMILES('[CH2][CH]C(C)C=CC'),
    E0 = (291.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.599362,0.0656239,-3.70226e-05,1.00262e-08,-1.08194e-12,35215,32.7252], Tmin=(100,'K'), Tmax=(2109.59,'K')), NASAPolynomial(coeffs=[19.6325,0.0295341,-1.13607e-05,1.91638e-09,-1.2085e-13,27184.8,-73.3064], Tmin=(2109.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.709,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cs_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2]CC(C)[C]=CC(5903)',
    structure = SMILES('[CH2]CC(C)[C]=CC'),
    E0 = (335.008,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,1808.62,4000],'cm^-1')),
        HinderedRotor(inertia=(0.619413,'amu*angstrom^2'), symmetry=1, barrier=(24.5664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265458,'amu*angstrom^2'), symmetry=1, barrier=(10.5285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265455,'amu*angstrom^2'), symmetry=1, barrier=(10.5284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.619444,'amu*angstrom^2'), symmetry=1, barrier=(24.5664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265473,'amu*angstrom^2'), symmetry=1, barrier=(10.5285,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.66738,0.0685679,-4.25939e-05,1.34929e-08,-1.77006e-12,40415.6,30.355], Tmin=(100,'K'), Tmax=(1700.74,'K')), NASAPolynomial(coeffs=[14.0102,0.0371869,-1.49168e-05,2.64395e-09,-1.75314e-13,35877,-41.102], Tmin=(1700.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.008,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C](C=CC)CC(5904)',
    structure = SMILES('[CH2]C(=C[CH]C)CC'),
    E0 = (178.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.6455,0.0607146,-7.39766e-06,-2.83229e-08,1.36484e-11,21584.3,26.7698], Tmin=(100,'K'), Tmax=(1035.37,'K')), NASAPolynomial(coeffs=[13.8717,0.037755,-1.48994e-05,2.75541e-09,-1.93573e-13,17337.3,-44.7818], Tmin=(1035.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]C([C]=CC)CC(5905)',
    structure = SMILES('[CH2]C([C]=CC)CC'),
    E0 = (334.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,255.888,255.965],'cm^-1')),
        HinderedRotor(inertia=(0.00257335,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0025727,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131387,'amu*angstrom^2'), symmetry=1, barrier=(6.10734,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131392,'amu*angstrom^2'), symmetry=1, barrier=(6.1075,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.284848,'amu*angstrom^2'), symmetry=1, barrier=(13.2404,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.623891,0.0698994,-4.64628e-05,1.68447e-08,-2.58979e-12,40397.3,30.5008], Tmin=(100,'K'), Tmax=(1468.11,'K')), NASAPolynomial(coeffs=[11.8256,0.039379,-1.5279e-05,2.68402e-09,-1.78363e-13,37108.3,-27.8418], Tmin=(1468.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC(C)C=[C]C(5906)',
    structure = SMILES('[CH2]CC(C)C=[C]C'),
    E0 = (335.008,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,1808.62,4000],'cm^-1')),
        HinderedRotor(inertia=(0.619413,'amu*angstrom^2'), symmetry=1, barrier=(24.5664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265458,'amu*angstrom^2'), symmetry=1, barrier=(10.5285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265455,'amu*angstrom^2'), symmetry=1, barrier=(10.5284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.619444,'amu*angstrom^2'), symmetry=1, barrier=(24.5664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.265473,'amu*angstrom^2'), symmetry=1, barrier=(10.5285,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.66738,0.0685679,-4.25939e-05,1.34929e-08,-1.77006e-12,40415.6,30.355], Tmin=(100,'K'), Tmax=(1700.74,'K')), NASAPolynomial(coeffs=[14.0102,0.0371869,-1.49168e-05,2.64395e-09,-1.75314e-13,35877,-41.102], Tmin=(1700.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.008,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(C=[C]C)CC(5907)',
    structure = SMILES('[CH2]C(C=[C]C)CC'),
    E0 = (334.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,255.888,255.965],'cm^-1')),
        HinderedRotor(inertia=(0.00257335,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0025727,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131387,'amu*angstrom^2'), symmetry=1, barrier=(6.10734,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131392,'amu*angstrom^2'), symmetry=1, barrier=(6.1075,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.284848,'amu*angstrom^2'), symmetry=1, barrier=(13.2404,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.623891,0.0698994,-4.64628e-05,1.68447e-08,-2.58979e-12,40397.3,30.5008], Tmin=(100,'K'), Tmax=(1468.11,'K')), NASAPolynomial(coeffs=[11.8256,0.039379,-1.5279e-05,2.68402e-09,-1.78363e-13,37108.3,-27.8418], Tmin=(1468.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC(C)[CH]C=C(5513)',
    structure = SMILES('[CH2]C=CC(C)C[CH2]'),
    E0 = (248.666,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.577751,0.062993,-1.50845e-05,-2.06037e-08,1.109e-11,30041.4,30.4805], Tmin=(100,'K'), Tmax=(1040.02,'K')), NASAPolynomial(coeffs=[13.9788,0.0370217,-1.45064e-05,2.66633e-09,-1.8642e-13,25871,-41.3461], Tmin=(1040.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.666,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=CC([CH2])CC(5908)',
    structure = SMILES('[CH2]C=CC([CH2])CC'),
    E0 = (248.502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.576019,0.0637744,-1.67194e-05,-2.06214e-08,1.19041e-11,30021.3,30.4796], Tmin=(100,'K'), Tmax=(999.077,'K')), NASAPolynomial(coeffs=[13.705,0.0363861,-1.33983e-05,2.38526e-09,-1.64395e-13,26141.4,-39.1364], Tmin=(999.077,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CC1[CH]C(C)C1(5909)',
    structure = SMILES('[CH2]CC1[CH]C(C)C1'),
    E0 = (317.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.39035,0.0403025,4.53674e-05,-7.86306e-08,3.03225e-11,38299.5,28.1544], Tmin=(100,'K'), Tmax=(1004.84,'K')), NASAPolynomial(coeffs=[12.0381,0.0394896,-1.54784e-05,2.91151e-09,-2.08723e-13,34060.8,-33.7096], Tmin=(1004.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(317.534,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(RCCJ) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]C1[CH]C(C)CC1(5910)',
    structure = SMILES('[CH2]C1[CH]C(C)CC1'),
    E0 = (242.307,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76703,0.0279975,8.33815e-05,-1.22355e-07,4.75591e-11,29242.3,27.1969], Tmin=(100,'K'), Tmax=(956.507,'K')), NASAPolynomial(coeffs=[12.6288,0.0356856,-1.19635e-05,2.14885e-09,-1.54716e-13,24734.9,-37.4218], Tmin=(956.507,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclopentane) + radical(Isobutyl) + radical(Cs_S)"""),
)

species(
    label = 'C=C(C=CC)CC(5911)',
    structure = SMILES('C=C(C=CC)CC'),
    E0 = (-2.34046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.471798,0.065208,-1.89932e-05,-1.92017e-08,1.1352e-11,-143.675,25.9787], Tmin=(100,'K'), Tmax=(1018.92,'K')), NASAPolynomial(coeffs=[14.8445,0.0350786,-1.33469e-05,2.43062e-09,-1.69787e-13,-4437.52,-50.3286], Tmin=(1018.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-2.34046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=CC(C)C=CC(5912)',
    structure = SMILES('C=CC(C)C=CC'),
    E0 = (19.1544,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.652296,0.0678241,-4.07045e-05,1.22288e-08,-1.50543e-12,2428.65,26.2453], Tmin=(100,'K'), Tmax=(1814.24,'K')), NASAPolynomial(coeffs=[15.1923,0.0357657,-1.41981e-05,2.48844e-09,-1.6318e-13,-2847.01,-52.5623], Tmin=(1814.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.1544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]CC([CH2])C=C(5913)',
    structure = SMILES('[CH2]CC([CH2])C=C'),
    E0 = (338.275,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655,3819.21,3819.62],'cm^-1')),
        HinderedRotor(inertia=(0.919173,'amu*angstrom^2'), symmetry=1, barrier=(21.1336,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.918952,'amu*angstrom^2'), symmetry=1, barrier=(21.1285,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.78417,'amu*angstrom^2'), symmetry=1, barrier=(87.0054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127277,'amu*angstrom^2'), symmetry=1, barrier=(87.0368,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28274,0.0511641,-1.42784e-05,-1.45055e-08,8.61938e-12,40790.4,27.6428], Tmin=(100,'K'), Tmax=(1000.13,'K')), NASAPolynomial(coeffs=[11.0728,0.0305554,-1.11857e-05,1.97482e-09,-1.35045e-13,37904.5,-24.2273], Tmin=(1000.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.275,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) + radical(Isobutyl)"""),
)

species(
    label = '[CH2]CCC=C[CH]C(1602)',
    structure = SMILES('[CH2]CC[CH]C=CC'),
    E0 = (246.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.648137,0.0642089,-2.92299e-05,1.18901e-09,1.87635e-12,29745.6,29.1006], Tmin=(100,'K'), Tmax=(1256.44,'K')), NASAPolynomial(coeffs=[12.6891,0.039579,-1.61855e-05,2.94823e-09,-2.00896e-13,25638.2,-36.043], Tmin=(1256.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.251,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C[CH]CC=CC(5914)',
    structure = SMILES('[CH2]C[CH]CC=CC'),
    E0 = (299.597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62686,0.0598346,-2.97711e-05,6.71861e-09,-5.9385e-13,36109.6,29.1914], Tmin=(100,'K'), Tmax=(2449.15,'K')), NASAPolynomial(coeffs=[17.5654,0.0338037,-1.38285e-05,2.37901e-09,-1.50884e-13,28302.3,-61.9801], Tmin=(2449.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(RCCJ) + radical(RCCJCC)"""),
)

species(
    label = 'CC=CC1CCC1(5517)',
    structure = SMILES('CC=CC1CCC1'),
    E0 = (50.0973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.1702,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50901,0.0339379,6.93313e-05,-1.07441e-07,4.14875e-11,6133.58,24.6369], Tmin=(100,'K'), Tmax=(982.022,'K')), NASAPolynomial(coeffs=[13.599,0.0364713,-1.36284e-05,2.56984e-09,-1.87453e-13,1262.37,-46.1828], Tmin=(982.022,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(50.0973,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(17)(18)',
    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[CH]C=CC(5915)',
    structure = SMILES('[CH2]C[CH]C=CC'),
    E0 = (270.031,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,180,4000],'cm^-1')),
        HinderedRotor(inertia=(0.275678,'amu*angstrom^2'), symmetry=1, barrier=(27.8885,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.21438,'amu*angstrom^2'), symmetry=1, barrier=(27.921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.21426,'amu*angstrom^2'), symmetry=1, barrier=(27.9182,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000929676,'amu*angstrom^2'), symmetry=1, barrier=(3.26119,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43521,0.0478989,-1.06593e-05,-1.21243e-08,5.88414e-12,32576.7,24.0216], Tmin=(100,'K'), Tmax=(1133.02,'K')), NASAPolynomial(coeffs=[10.0362,0.0339424,-1.3905e-05,2.56703e-09,-1.77702e-13,29574.5,-23.1948], Tmin=(1133.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(270.031,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) + radical(RCCJ)"""),
)

species(
    label = '[CH2]C([CH2])C=CC(5916)',
    structure = SMILES('[CH2]C([CH2])C=CC'),
    E0 = (325.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2037.73],'cm^-1')),
        HinderedRotor(inertia=(0.00255709,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.178598,'amu*angstrom^2'), symmetry=1, barrier=(8.44664,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.179695,'amu*angstrom^2'), symmetry=1, barrier=(8.44448,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.51934,'amu*angstrom^2'), symmetry=1, barrier=(71.0516,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (82.1436,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34177,0.0519739,-1.97166e-05,-8.33045e-09,6.7951e-12,39294,26.2943], Tmin=(100,'K'), Tmax=(957.3,'K')), NASAPolynomial(coeffs=[9.84275,0.0314024,-1.09068e-05,1.84682e-09,-1.22715e-13,36981.5,-17.9248], Tmin=(957.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(325.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (302.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (340.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (359.988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (414.698,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (446.071,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (397.988,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (459.917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (303.584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (432.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (454.128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (420.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (486.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (420.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (379.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (379.317,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (367.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (357.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (357.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (558.211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (425.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (360.407,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (365.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (365.649,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (758.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (462.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (462.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (310.533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (651.594,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (707.428,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['C2H4(19)(20)', 'C5H8(203)(202)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]CC1CC1[CH]C(5896)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 338 used for R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H
Exact match found for rate rule [R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]C1CCC1[CH]C(5897)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(8.65e+06,'s^-1'), n=1.3, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 346 used for R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H
Exact match found for rate rule [R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[CH2]CC(=C)C=CC(5898)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['H(3)(3)', '[CH2]C(C=C)C=CC(5899)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C5H8(203)(202)', 'C2H4(T)(890)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0136943,'m^3/(mol*s)'), n=2.49, Ea=(21.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C4H7(330)(329)', 'CH3CHCH(840)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['C2H4(19)(20)', '[CH2]C=C[CH]C(1593)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(0.00310016,'m^3/(mol*s)'), n=2.49247, Ea=(21.458,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C[C](C)C=CC(5900)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    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]CC([CH2])C=CC(5514)'],
    products = ['[CH2]C([CH]C)C=CC(5901)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2][CH]C(C)C=CC(5902)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]CC(C)[C]=CC(5903)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    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]CC([CH2])C=CC(5514)'],
    products = ['[CH2][C](C=CC)CC(5904)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C([C]=CC)CC(5905)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    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]CC(C)C=[C]C(5906)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(C=[C]C)CC(5907)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]CC(C)[CH]C=C(5513)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(121000,'s^-1'), n=1.9, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 92 used for R5H_SSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R5H_SSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]C=CC([CH2])CC(5908)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(8010,'s^-1'), n=1.94, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 93 used for R6H_RSSMS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R6H_RSSMS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C2H4(T)(890)', '[CH2]C=C[CH]C(1593)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]CC1[CH]C(C)C1(5909)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.61e+08,'s^-1'), n=0.96, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]C1[CH]C(C)CC1(5910)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.94e+07,'s^-1'), n=0.93, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['C=C(C=CC)CC(5911)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['C=CC(C)C=CC(5912)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(21)(22)', '[CH2]CC([CH2])C=C(5913)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.97e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]CCC=C[CH]C(1602)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['[CH2]C[CH]CC=CC(5914)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['[CH2]CC([CH2])C=CC(5514)'],
    products = ['CC=CC1CCC1(5517)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for R4_SSS;C_rad_out_2H;Cpri_rad_out_2H
Exact match found for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(17)(18)', '[CH2]C[CH]C=CC(5915)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['CH2(17)(18)', '[CH2]C([CH2])C=CC(5916)'],
    products = ['[CH2]CC([CH2])C=CC(5514)'],
    transitionState = 'TS29',
    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/H2/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '399',
    isomers = [
        '[CH2]CC([CH2])C=CC(5514)',
    ],
    reactants = [
        ('C2H4(19)(20)', 'C5H8(203)(202)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '399',
    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,
)

