species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'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=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[C]=CC=C(26458)',
    structure = SMILES('[C]=CC=C'),
    E0 = (459.753,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.939876,'amu*angstrom^2'), symmetry=1, barrier=(21.6096,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.60828,0.0304346,-2.71746e-05,1.34043e-08,-2.74554e-12,55345.7,11.7982], Tmin=(100,'K'), Tmax=(1153.62,'K')), NASAPolynomial(coeffs=[7.33909,0.014031,-5.84544e-06,1.07821e-09,-7.43105e-14,54254.2,-11.7012], Tmin=(1153.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(459.753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds)"""),
)

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 = 'C2H(33)',
    structure = SMILES('[C]#C'),
    E0 = (557.301,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (25.0293,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(557.301,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""C2H""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = 'CH2CCCH(26453)',
    structure = SMILES('C#C[C]=C'),
    E0 = (480.583,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2175,525,750,770,3400,2100,1685,370],'cm^-1')),
        HinderedRotor(inertia=(1.53929,'amu*angstrom^2'), symmetry=1, barrier=(35.3914,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (51.0666,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.59158,0.0324211,-4.06218e-05,2.88908e-08,-8.35938e-12,57850.2,12.499], Tmin=(100,'K'), Tmax=(841.061,'K')), NASAPolynomial(coeffs=[6.74047,0.0126892,-5.43046e-06,9.96209e-10,-6.78096e-14,57152.3,-6.79881], Tmin=(841.061,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(480.583,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'HCCCHCH(4697)',
    structure = SMILES('[CH]=CC#C'),
    E0 = (529.735,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,335.193,340.257,761.977],'cm^-1')),
        HinderedRotor(inertia=(0.00136391,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (51.0666,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.75147,0.0228456,-8.30527e-06,-7.91365e-09,5.42946e-12,63761.5,11.8343], Tmin=(100,'K'), Tmax=(950.062,'K')), NASAPolynomial(coeffs=[8.93985,0.00798651,-2.52107e-06,4.30931e-10,-3.01738e-14,62080.4,-20.3631], Tmin=(950.062,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(529.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""HCCCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[C]#CC=C(26454)',
    structure = SMILES('[C]#CC=C'),
    E0 = (611.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2175,525,180],'cm^-1')),
        HinderedRotor(inertia=(1.64887,'amu*angstrom^2'), symmetry=1, barrier=(37.9107,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (51.0666,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.91252,0.0215634,-1.13319e-05,-1.03281e-09,2.41299e-12,73567.1,11.8812], Tmin=(100,'K'), Tmax=(917.791,'K')), NASAPolynomial(coeffs=[6.91609,0.0103689,-3.25784e-06,5.27174e-10,-3.44142e-14,72568.8,-8.52526], Tmin=(917.791,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(611.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Acetyl)"""),
)

species(
    label = '[C]#CC[CH2](26455)',
    structure = SMILES('[C]#CC[CH2]'),
    E0 = (694.236,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,2175,525,299.05],'cm^-1')),
        HinderedRotor(inertia=(0.00263826,'amu*angstrom^2'), symmetry=1, barrier=(9.81537,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.13446,'amu*angstrom^2'), symmetry=1, barrier=(71.9942,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76371,0.0271459,-2.36158e-05,1.27646e-08,-2.9371e-12,83541.8,14.7005], Tmin=(100,'K'), Tmax=(1029.2,'K')), NASAPolynomial(coeffs=[5.98997,0.0146071,-5.34118e-06,9.27268e-10,-6.17288e-14,82877.7,-0.957193], Tmin=(1029.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(694.236,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Acetyl) + radical(RCCJ)"""),
)

species(
    label = '[C]#C[CH]C(26393)',
    structure = SMILES('[C]#C[CH]C'),
    E0 = (635.2,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,180],'cm^-1')),
        HinderedRotor(inertia=(0.047147,'amu*angstrom^2'), symmetry=1, barrier=(66.2974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.384836,'amu*angstrom^2'), symmetry=1, barrier=(8.84814,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.61648,0.0285966,-2.66785e-05,1.52733e-08,-3.52458e-12,76448.2,13.2767], Tmin=(100,'K'), Tmax=(1166.89,'K')), NASAPolynomial(coeffs=[6.66434,0.0126329,-3.47358e-06,4.82388e-10,-2.71713e-14,75645.7,-6.26753], Tmin=(1166.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(635.2,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Sec_Propargyl) + radical(Acetyl)"""),
)

species(
    label = 'C#C[C]C(26456)',
    structure = SMILES('C#C[C]C'),
    E0 = (576.957,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,750,770,3400,2100,180],'cm^-1')),
        HinderedRotor(inertia=(2.06416,'amu*angstrom^2'), symmetry=1, barrier=(47.4591,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.0619,'amu*angstrom^2'), symmetry=1, barrier=(47.4071,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49413,0.0348613,-4.08736e-05,3.08549e-08,-9.59507e-12,69444.5,21.7304], Tmin=(100,'K'), Tmax=(905.856,'K')), NASAPolynomial(coeffs=[5.28335,0.0185519,-7.2549e-06,1.24709e-09,-8.0869e-14,69103,9.4541], Tmin=(905.856,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(576.957,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsHHH) + group(CsJ2_singlet-CsH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = '[CH]CC#C(26457)',
    structure = SMILES('[CH]CC#C'),
    E0 = (599.393,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,180,689.009,699.09],'cm^-1')),
        HinderedRotor(inertia=(0.111985,'amu*angstrom^2'), symmetry=1, barrier=(2.57476,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.106809,'amu*angstrom^2'), symmetry=1, barrier=(2.45576,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.54344,0.0333585,-3.97458e-05,2.91413e-08,-8.78904e-12,72141.5,12.3968], Tmin=(100,'K'), Tmax=(882.931,'K')), NASAPolynomial(coeffs=[5.9655,0.0157302,-6.18677e-06,1.07616e-09,-7.0559e-14,71620.1,-3.21747], Tmin=(882.931,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(599.393,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Ct-CtCs) + group(CsJ2_singlet-CsH) + group(Ct-CtH)"""),
)

species(
    label = '[C]1C=CC1(31087)',
    structure = SMILES('[C]1C=CC1'),
    E0 = (570.862,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1692,0.0123152,2.29149e-05,-3.20229e-08,1.12622e-11,68693.8,20.2468], Tmin=(100,'K'), Tmax=(1041.85,'K')), NASAPolynomial(coeffs=[5.47592,0.0185266,-7.72159e-06,1.46244e-09,-1.03837e-13,67395.4,5.09907], Tmin=(1041.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(570.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(CsJ2_singlet-CsH) + ring(Cyclobutene)"""),
)

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 = (843.662,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (696.572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (741.527,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (823.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (757.636,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (660.173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (633.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (636.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (493.832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (582.166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C2H3(30)', 'C2H(33)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1300,'K'), comment="""Matched reaction 90 C2H3 + C2H <=> C4H4 in R_Recombination/training
This reaction matched rate rule [Ct_rad/Ct;Cd_pri_rad]
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CH2CCCH(26453)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad/OneDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'HCCCHCH(4697)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[C]#CC=C(26454)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 61 used for H_rad;Ct_rad/Ct
Exact match found for rate rule [H_rad;Ct_rad/Ct]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[C]#CC[CH2](26455)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['[C]#C[CH]C(26393)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C#C[C]C(26456)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]CC#C(26457)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[C]=CC=C(26458)'],
    products = ['CH2CHCCH(26391)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(7.99854e+12,'s^-1'), n=-0.201832, Ea=(34.0789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdHC]
Euclidian distance = 1.73205080757
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[C]=CC=C(26458)'],
    products = ['[C]1C=CC1(31087)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;C=C_2]
Euclidian distance = 1.0
family: Intra_2+2_cycloaddition_Cd"""),
)

network(
    label = '4418',
    isomers = [
        'CH2CHCCH(26391)',
        '[C]=CC=C(26458)',
    ],
    reactants = [
        ('C2H3(30)', 'C2H(33)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4418',
    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,
)

