species(
    label = 'C#C[CH]CO[C]=O(26474)',
    structure = SMILES('[CH]=C=CCO[C]=O'),
    E0 = (194.678,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,540,610,2055,235.686,235.945],'cm^-1')),
        HinderedRotor(inertia=(3.03865,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.154162,'amu*angstrom^2'), symmetry=1, barrier=(6.09197,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.04383,'amu*angstrom^2'), symmetry=1, barrier=(119.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40621,0.0548811,-5.58781e-05,3.01317e-08,-6.49693e-12,23509.6,25.0597], Tmin=(100,'K'), Tmax=(1125.22,'K')), NASAPolynomial(coeffs=[11.6818,0.0183525,-7.18224e-06,1.28015e-09,-8.6659e-14,21197.2,-25.726], Tmin=(1125.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical((O)CJOCC) + radical(C=C=CJ)"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.166,1086.67,1086.68,2300.05],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275783,7.12787e-06,-1.07855e-08,4.14228e-12,-48475.6,5.97856], Tmin=(100,'K'), Tmax=(988.185,'K')), NASAPolynomial(coeffs=[4.55071,0.00290728,-1.14643e-06,2.25798e-10,-1.69526e-14,-48986,-1.45662], Tmin=(988.185,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

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 = '[CH]=[C]C1COC1=O(27904)',
    structure = SMILES('[CH]=[C]C1COC1=O'),
    E0 = (261.8,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.15066,0.031674,1.13595e-05,-3.98083e-08,1.89735e-11,31562.2,22.4847], Tmin=(100,'K'), Tmax=(909.627,'K')), NASAPolynomial(coeffs=[10.7062,0.0177735,-4.83655e-06,7.31582e-10,-4.79878e-14,29024.3,-23.3752], Tmin=(909.627,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.8,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsHH) + ring(Beta-Propiolactone) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'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=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C=C[CH]OC=O(27905)',
    structure = SMILES('[CH]=C=C[CH]OC=O'),
    E0 = (107.936,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16312,0.0424665,-2.76575e-05,9.12337e-09,-1.28173e-12,13045.5,23.6336], Tmin=(100,'K'), Tmax=(1529.15,'K')), NASAPolynomial(coeffs=[8.3382,0.0263136,-1.18125e-05,2.2154e-09,-1.52347e-13,11156.9,-8.78028], Tmin=(1529.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(107.936,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJ(O)C) + radical(C=C=CJ)"""),
)

species(
    label = 'C=C=[C]CO[C]=O(27906)',
    structure = SMILES('[CH2]C#CCO[C]=O'),
    E0 = (179.799,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.52605,0.0502187,-4.54838e-05,2.18813e-08,-4.23327e-12,21717.4,25.2373], Tmin=(100,'K'), Tmax=(1245.21,'K')), NASAPolynomial(coeffs=[11.5125,0.0181392,-6.84034e-06,1.1921e-09,-7.95195e-14,19230.3,-25.1315], Tmin=(1245.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(179.799,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CtOsHH) + group(Cs-CtHHH) + group(Cds-OdOsH) + group(Ct-CtCs) + group(Ct-CtCs) + radical((O)CJOCC) + radical(Propargyl)"""),
)

species(
    label = '[CH]=C=[C]COC=O(27907)',
    structure = SMILES('[CH]=C=[C]COC=O'),
    E0 = (234.838,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,540,610,2055,3120,650,792.5,1650,2782.5,750,1395,475,1775,1000,1685,370,180,857.773],'cm^-1')),
        HinderedRotor(inertia=(0.135364,'amu*angstrom^2'), symmetry=1, barrier=(3.11229,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.66515,'amu*angstrom^2'), symmetry=1, barrier=(61.2771,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.66025,'amu*angstrom^2'), symmetry=1, barrier=(61.1644,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.88542,0.0495734,-4.7132e-05,2.65263e-08,-6.48541e-12,28318.1,24.1888], Tmin=(100,'K'), Tmax=(954.434,'K')), NASAPolynomial(coeffs=[7.12606,0.0276097,-1.2613e-05,2.41451e-09,-1.69579e-13,27317.7,-0.849729], Tmin=(954.434,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_S) + radical(C=C=CJ)"""),
)

species(
    label = 'C=[C]C=CO[C]=O(27746)',
    structure = SMILES('C=C=C[CH]O[C]=O'),
    E0 = (151.141,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92372,0.0477487,-3.96036e-05,1.74497e-08,-3.25674e-12,18250.9,23.5118], Tmin=(100,'K'), Tmax=(1225.86,'K')), NASAPolynomial(coeffs=[8.91652,0.024931,-1.16829e-05,2.26541e-09,-1.60056e-13,16536.5,-11.6484], Tmin=(1225.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.141,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJ(O)C) + radical((O)CJOCC)"""),
)

species(
    label = '[O][C]=O(669)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.9507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.90478,-0.000175995,8.15126e-06,-1.13656e-08,4.4768e-12,3848.25,8.04855], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[5.59398,-0.00122084,7.11747e-07,-9.7712e-11,3.97995e-15,3238.91,-1.49318], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(OJC=O) + radical((O)CJOH)"""),
)

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[C]=O(2123)',
    structure = SMILES('[CH2]O[C]=O'),
    E0 = (31.9823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1855,455,950,459.134],'cm^-1')),
        HinderedRotor(inertia=(0.110879,'amu*angstrom^2'), symmetry=1, barrier=(16.5839,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110914,'amu*angstrom^2'), symmetry=1, barrier=(16.5835,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66193,0.0240948,-1.52474e-05,-2.54336e-09,3.9061e-12,3899.55,13.7471], Tmin=(100,'K'), Tmax=(979.983,'K')), NASAPolynomial(coeffs=[10.9901,0.00228775,-5.2141e-07,1.27995e-10,-1.24751e-14,1682.08,-29.249], Tmin=(979.983,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) + radical((O)CJOCH3)"""),
)

species(
    label = 'O=[C]OCC1[C]=C1(27908)',
    structure = SMILES('O=[C]OCC1[C]=C1'),
    E0 = (356.108,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43917,0.0582793,-6.51225e-05,3.8921e-08,-9.4379e-12,42920.5,21.3671], Tmin=(100,'K'), Tmax=(994.908,'K')), NASAPolynomial(coeffs=[10.555,0.0216288,-9.86422e-06,1.89292e-09,-1.33309e-13,41106.6,-22.5646], Tmin=(994.908,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdOsH) + ring(Cyclopropene) + radical((O)CJOCC) + radical(cyclopropenyl-vinyl)"""),
)

species(
    label = '[CH]=C1[CH]COC1=O(27902)',
    structure = SMILES('[CH]C1=CCOC1=O'),
    E0 = (148.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6933,0.0188514,4.10285e-05,-5.53956e-08,1.9277e-11,17884.6,22.4203], Tmin=(100,'K'), Tmax=(1042.37,'K')), NASAPolynomial(coeffs=[6.02537,0.0312945,-1.31837e-05,2.49719e-09,-1.7707e-13,15819.3,-0.367958], Tmin=(1042.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(148.239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)O2s) + ring(Cyclopentane) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=C=CC[O](26927)',
    structure = SMILES('[CH]=C=CC[O]'),
    E0 = (373.748,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,540,610,2055,180],'cm^-1')),
        HinderedRotor(inertia=(0.175448,'amu*angstrom^2'), symmetry=1, barrier=(4.03389,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52908,0.0362944,-4.67924e-05,4.20129e-08,-1.53469e-11,45000.7,18.5473], Tmin=(100,'K'), Tmax=(852.445,'K')), NASAPolynomial(coeffs=[3.23392,0.0243897,-1.07161e-05,1.96772e-09,-1.32886e-13,45192.9,17.0916], Tmin=(852.445,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(373.748,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(CCOJ) + radical(C=C=CJ)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

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 = 'C#CC=CO[C]=O(27909)',
    structure = SMILES('C#CC=CO[C]=O'),
    E0 = (130.807,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,2995,3025,975,1000,1300,1375,400,500,1630,1680,1855,455,950,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.52698,'amu*angstrom^2'), symmetry=1, barrier=(35.1083,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.53195,'amu*angstrom^2'), symmetry=1, barrier=(35.2224,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.52862,'amu*angstrom^2'), symmetry=1, barrier=(35.146,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (95.0761,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.897602,0.0593965,-5.29618e-05,1.544e-08,1.01016e-12,15852,20.4187], Tmin=(100,'K'), Tmax=(985.156,'K')), NASAPolynomial(coeffs=[18.1216,0.00795014,-2.77906e-06,5.29993e-10,-4.02195e-14,11561.2,-66.973], Tmin=(985.156,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.807,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsCtH) + group(Cds-OdOsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical((O)CJOC)"""),
)

species(
    label = 'C#CC[CH]O[C]=O(27740)',
    structure = SMILES('C#CC[CH]O[C]=O'),
    E0 = (231.067,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2175,525,1855,455,950,750,770,3400,2100,3025,407.5,1350,352.5,387.546,387.549,387.55],'cm^-1')),
        HinderedRotor(inertia=(0.143278,'amu*angstrom^2'), symmetry=1, barrier=(15.2707,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143278,'amu*angstrom^2'), symmetry=1, barrier=(15.2707,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.143279,'amu*angstrom^2'), symmetry=1, barrier=(15.2706,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.87254,'amu*angstrom^2'), symmetry=1, barrier=(92.9961,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.804913,0.0676105,-8.06074e-05,4.52139e-08,-8.85828e-12,27908.6,24.9866], Tmin=(100,'K'), Tmax=(885.291,'K')), NASAPolynomial(coeffs=[15.5655,0.0114656,-3.34931e-06,4.93002e-10,-2.99036e-14,24881.8,-46.7607], Tmin=(885.291,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(231.067,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cds-OdOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical((O)CJOCC) + radical(CCsJOC(O)H)"""),
)

species(
    label = '[C]#CCCO[C]=O(27910)',
    structure = SMILES('[C]#CCCO[C]=O'),
    E0 = (373.533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,2175,525,337.257,337.434,337.469,3907.86],'cm^-1')),
        HinderedRotor(inertia=(1.06168,'amu*angstrom^2'), symmetry=1, barrier=(85.7808,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.116078,'amu*angstrom^2'), symmetry=1, barrier=(9.37932,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05824,'amu*angstrom^2'), symmetry=1, barrier=(85.7855,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.06179,'amu*angstrom^2'), symmetry=1, barrier=(85.7709,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.20769,0.0623729,-8.05853e-05,5.68301e-08,-1.58589e-11,45025.2,24.7318], Tmin=(100,'K'), Tmax=(921.16,'K')), NASAPolynomial(coeffs=[10.5986,0.0194528,-7.2079e-06,1.20124e-09,-7.6407e-14,43386,-19.3095], Tmin=(921.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(373.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cds-OdOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical((O)CJOCC) + radical(Acetyl)"""),
)

species(
    label = '[C]#C[CH]COC=O(27911)',
    structure = SMILES('[C]#C[CH]COC=O'),
    E0 = (375.753,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2175,525,2782.5,750,1395,475,1775,1000,3025,407.5,1350,352.5,300.719,300.719,794.23,1688.41],'cm^-1')),
        HinderedRotor(inertia=(1.0533,'amu*angstrom^2'), symmetry=1, barrier=(67.5929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00186414,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0533,'amu*angstrom^2'), symmetry=1, barrier=(67.5929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0334132,'amu*angstrom^2'), symmetry=1, barrier=(67.5929,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76139,0.0491673,-4.5588e-05,2.42955e-08,-5.41864e-12,45273.3,25.608], Tmin=(100,'K'), Tmax=(1064.86,'K')), NASAPolynomial(coeffs=[8.5793,0.0235562,-9.51044e-06,1.70824e-09,-1.15648e-13,43821.3,-7.71278], Tmin=(1064.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(375.753,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(241.12,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CtCsHH) + group(Cds-OdOsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(CCJCO) + radical(Acetyl)"""),
)

species(
    label = 'O=C1C=[C][CH]CO1(27912)',
    structure = SMILES('O=C1[CH][C]=CCO1'),
    E0 = (44.2624,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.80082,0.00683781,9.21028e-05,-1.12154e-07,3.8322e-11,5383.44,13.3297], Tmin=(100,'K'), Tmax=(1056.58,'K')), NASAPolynomial(coeffs=[10.8039,0.0296158,-1.55853e-05,3.33767e-09,-2.5411e-13,729.653,-39.7408], Tmin=(1056.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.2624,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + ring(Cyclohexane) + radical(Cds_S) + radical(C=CCJCO)"""),
)

species(
    label = 'C#CC=COC=O(26467)',
    structure = SMILES('C#CC=COC=O'),
    E0 = (-65.6415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10622,0.0516342,-2.48259e-05,-1.29328e-08,1.04302e-11,-7779.95,21.0429], Tmin=(100,'K'), Tmax=(988.124,'K')), NASAPolynomial(coeffs=[17.8421,0.0109479,-4.14379e-06,8.29789e-10,-6.4158e-14,-12408.5,-66.1832], Tmin=(988.124,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.6415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsCtH) + group(Cds-OdOsH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC1COC1=O(27913)',
    structure = SMILES('C#CC1COC1=O'),
    E0 = (-57.1884,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (96.0841,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.24186,0.0262681,3.46966e-05,-7.12722e-08,3.27349e-11,-6803.08,18.9004], Tmin=(100,'K'), Tmax=(880.174,'K')), NASAPolynomial(coeffs=[12.6006,0.0132767,-1.25034e-06,-4.86291e-11,8.43424e-15,-9946.84,-37.2522], Tmin=(880.174,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.1884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + group(Ct-CtCs) + group(Ct-CtH) + ring(Beta-Propiolactone)"""),
)

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 = (194.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (269.325,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (194.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (354.088,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (326.812,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (279.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (238.987,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (483.535,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (563.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (356.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (277.243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (267.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (812.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (349.369,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (339.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (520.81,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (450.196,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (225.711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (272.925,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (202.963,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['CO2(13)', 'CH2CHCCH(26391)'],
    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 = ['C#C[CH]CO[C]=O(26474)'],
    products = ['[CH]=[C]C1COC1=O(27904)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(8.48517e+07,'s^-1'), n=1.03851, Ea=(74.6464,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra] for rate rule [R5_SS_D;doublebond_intra;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CO2(13)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.000397355,'m^3/(mol*s)'), n=2.77646, Ea=(146.226,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CdHH] for rate rule [Od_Cdd-O2d;CsJ-CdHH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 142.5 to 146.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['[CH]=C=C[CH]OC=O(27905)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;CO_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['C=C=[C]CO[C]=O(27906)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=C=[C]COC=O(27907)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;XH_out] for rate rule [R4H_SSS;Cd_rad_out_double;CO_H_out]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['C=[C]C=CO[C]=O(27746)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O][C]=O(669)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.13324e+07,'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 2.0
family: R_Recombination
Ea raised from -0.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['C3H2(81)', '[CH2]O[C]=O(2123)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.28206e+10,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_allenic;C_pri_rad] for rate rule [Cd_allenic;C_rad/H2/O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['O=[C]OCC1[C]=C1(27908)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.2354e+12,'s^-1'), n=-0.1205, Ea=(162.181,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;doublebond_intra_CdCdd;radadd_intra_cdsingleH] + [R3;doublebond_intra_CdCdd;radadd_intra_cdsingle] for rate rule [R3;doublebond_intra_CdCdd;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['[CH]=C1[CH]COC1=O(27902)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.66666e+10,'s^-1'), n=0.302034, Ea=(82.5645,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra] for rate rule [R5_SS_D;doublebond_intra;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction12',
    reactants = ['CO(12)', '[CH]=C=CC[O](26927)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe
Exact match found for rate rule [COm;O_rad/NonDe]
Euclidian distance = 0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[C]=O(361)', '[CH]=C=CC[O](26927)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)', 'C#CC=CO[C]=O(27909)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#CC[CH]O[C]=O(27740)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.23666e+09,'s^-1'), n=1.04335, Ea=(108.412,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/Ct]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]#CCCO[C]=O(27910)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[C]#C[CH]COC=O(27911)'],
    products = ['C#C[CH]CO[C]=O(26474)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(19101.7,'s^-1'), n=1.79759, Ea=(74.4436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;XH_out] for rate rule [R6HJ_2;Ct_rad_out;CO_H_out]
Euclidian distance = 1.73205080757
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['O=C1C=[C][CH]CO1(27912)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(9.23539e+09,'s^-1'), n=0.445806, Ea=(31.0324,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_linear;triplebond_intra_H;radadd_intra] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['C#CC=COC=O(26467)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['C#C[CH]CO[C]=O(26474)'],
    products = ['C#CC1COC1=O(27913)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '4440',
    isomers = [
        'C#C[CH]CO[C]=O(26474)',
    ],
    reactants = [
        ('CO2(13)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4440',
    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,
)

