species(
    label = 'C=[C]OO[C]=O(454)',
    structure = SMILES('C=[C]OO[C]=O'),
    E0 = (151.603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,350,500,795,815,1855,455,950,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(1.79083,'amu*angstrom^2'), symmetry=1, barrier=(41.1748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.79089,'amu*angstrom^2'), symmetry=1, barrier=(41.1762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.79081,'amu*angstrom^2'), symmetry=1, barrier=(41.1742,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.9549,0.036177,-1.53853e-05,-1.13141e-08,8.01732e-12,18315,23.1526], Tmin=(100,'K'), Tmax=(992.881,'K')), NASAPolynomial(coeffs=[13.742,0.00846041,-3.37985e-06,6.79363e-10,-5.21008e-14,14999.9,-38.5365], Tmin=(992.881,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(151.603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(C=CJO) + radical((O)CJOC)"""),
)

species(
    label = 'CH2CO(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.165,1086.68,1086.68,2300.04],'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=[3.2779,0.00275787,7.12772e-06,-1.07853e-08,4.14219e-12,-48475.6,5.97857], Tmin=(100,'K'), Tmax=(988.19,'K')), NASAPolynomial(coeffs=[4.55073,0.00290726,-1.14642e-06,2.25794e-10,-1.69523e-14,-48986,-1.4567], Tmin=(988.19,'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 = '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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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#COO[C]=O(3547)',
    structure = SMILES('C#COO[C]=O'),
    E0 = (143.375,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,750,770,3400,2100,1855,455,950,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.82998,'amu*angstrom^2'), symmetry=1, barrier=(42.0748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.82938,'amu*angstrom^2'), symmetry=1, barrier=(42.0611,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0382,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.69304,0.0412624,-2.6146e-05,-5.19023e-09,7.07607e-12,17335.6,18.572], Tmin=(100,'K'), Tmax=(980.373,'K')), NASAPolynomial(coeffs=[16.1865,0.00360584,-1.39222e-06,3.23417e-10,-2.84162e-14,13461.6,-56.3275], Tmin=(980.373,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(145.503,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsCt) + group(Cds-OdOsH) + group(Ct-CtOs) + group(Ct-CtH) + radical((O)CJOC)"""),
)

species(
    label = '[CH]=COO[C]=O(3548)',
    structure = SMILES('[CH]=COO[C]=O'),
    E0 = (158.955,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,350,500,795,815,3010,987.5,1337.5,450,1655,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.72223,'amu*angstrom^2'), symmetry=1, barrier=(39.5974,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.72238,'amu*angstrom^2'), symmetry=1, barrier=(39.6008,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.67903,0.0378638,-4.96088e-06,-3.28475e-08,1.83136e-11,19213.4,21.4165], Tmin=(100,'K'), Tmax=(946.769,'K')), NASAPolynomial(coeffs=[17.992,0.00171864,3.7804e-07,-4.24152e-11,-3.86789e-15,14655.6,-64.1492], Tmin=(946.769,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.955,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(Cds_P) + radical((O)CJOC)"""),
)

species(
    label = '[CH]=[C]OOC=O(3549)',
    structure = SMILES('[CH]=[C]OOC=O'),
    E0 = (202.25,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,350,500,795,815,2782.5,750,1395,475,1775,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(1.76193,'amu*angstrom^2'), symmetry=1, barrier=(40.5102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.76144,'amu*angstrom^2'), symmetry=1, barrier=(40.499,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.08996,0.0319344,-3.89462e-06,-2.23232e-08,1.15307e-11,24402.8,24.444], Tmin=(100,'K'), Tmax=(999.227,'K')), NASAPolynomial(coeffs=[13.7093,0.00861447,-3.70439e-06,7.78947e-10,-6.10529e-14,20922.8,-37.3972], Tmin=(999.227,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.25,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[CH2][C]=O(266)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97566e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02476e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = '[O][C]=O(1735)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.6077,'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=[3.75519,0.00179666,1.0886e-05,-1.61158e-08,6.19001e-12,3813.51,8.46922], Tmin=(100,'K'), Tmax=(1013.34,'K')), NASAPolynomial(coeffs=[6.47858,0.000188944,-2.6734e-07,1.25299e-10,-1.33679e-14,2792.17,-7.02172], Tmin=(1013.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.6077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: thermo_DFT_CCSDTF12_BAC + radical((O)CJOH) + radical(OJC=O)"""),
)

species(
    label = 'C=C1OOC1=O(3550)',
    structure = SMILES('C=C1OOC1=O'),
    E0 = (-81.6314,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.72439,0.0121271,5.11618e-05,-7.88951e-08,3.14649e-11,-9757.68,17.1914], Tmin=(100,'K'), Tmax=(968.64,'K')), NASAPolynomial(coeffs=[13.7558,0.00660304,-2.27295e-06,5.45387e-10,-4.94937e-14,-13772.7,-45.371], Tmin=(968.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-81.6314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

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,-0.00102425,2.83339e-06,-1.75827e-09,3.42593e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.91,'K')), NASAPolynomial(coeffs=[2.92791,0.00181937,-8.35341e-07,1.51276e-10,-9.88924e-15,-14292.7,6.51185], Tmin=(1669.91,'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 = 'C=[C]O[O](2971)',
    structure = SMILES('C=[C]O[O]'),
    E0 = (337.657,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,492.5,1135,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(0.00101314,'amu*angstrom^2'), symmetry=1, barrier=(11.5032,'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=[3.15935,0.0239693,-4.52773e-05,4.81915e-08,-1.8592e-11,40635.7,16.5561], Tmin=(100,'K'), Tmax=(873.251,'K')), NASAPolynomial(coeffs=[2.07181,0.015386,-7.23304e-06,1.35895e-09,-9.18716e-14,41342.9,24.6168], Tmin=(873.251,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.657,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(C=CJO)"""),
)

species(
    label = 'CO3t2(327)',
    structure = SMILES('[O]O[C]=O'),
    E0 = (106.943,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,262.32,262.473],'cm^-1')),
        HinderedRotor(inertia=(0.00244921,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.0089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.24172,0.0164884,-1.87037e-05,1.04487e-08,-2.29623e-12,12889.7,11.1068], Tmin=(100,'K'), Tmax=(1108.89,'K')), NASAPolynomial(coeffs=[6.67162,0.00411579,-1.96698e-06,3.86453e-10,-2.76577e-14,12129,-5.79498], Tmin=(1108.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.943,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""CO3t2""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'H2CC(T)(265)',
    structure = SMILES('[C]=C'),
    E0 = (600.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9483,-0.00181644,2.07122e-05,-2.36686e-08,8.4544e-12,72206.8,5.31552], Tmin=(100,'K'), Tmax=(953.673,'K')), NASAPolynomial(coeffs=[4.20276,0.00473416,-1.573e-06,2.85895e-10,-2.08634e-14,71811.9,2.28369], Tmin=(953.673,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[C]=O(261)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.49],'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=[4.08921,0.0020036,-1.61639e-05,2.55025e-08,-1.16408e-11,52802.7,4.5249], Tmin=(100,'K'), Tmax=(856.13,'K')), NASAPolynomial(coeffs=[0.961532,0.00569062,-3.48054e-06,7.19226e-10,-5.08062e-14,53738.7,21.4668], Tmin=(856.13,'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: FFCM1(-) + radical(CdCdJ2_triplet)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (151.603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (370.277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (264.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (235.29,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (191.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (159.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (230.99,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (707.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (776.742,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OO[C]=O(454)'],
    products = ['CH2CO(27)', 'CO2(13)'],
    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 = ['H(3)', 'C#COO[C]=O(3547)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=COO[C]=O(3548)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['[CH]=[C]OOC=O(3549)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;XH_out] for rate rule [R5HJ_1;Cd_rad_out_singleH;CO_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][C]=O(266)', '[O][C]=O(1735)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, 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 = 'reaction6',
    reactants = ['C=[C]OO[C]=O(454)'],
    products = ['C=C1OOC1=O(3550)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Ypri_rad_out]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CO(12)', 'C=[C]O[O](2971)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['CO3t2(327)', 'H2CC(T)(265)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, 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 -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['[C]=O(261)', 'C=[C]O[O](2971)'],
    products = ['C=[C]OO[C]=O(454)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, 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 -2.9 to 0 kJ/mol."""),
)

network(
    label = '223',
    isomers = [
        'C=[C]OO[C]=O(454)',
    ],
    reactants = [
        ('CH2CO(27)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '223',
    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,
)

