species(
    label = 'O=[C]OO[C]=O(780)',
    structure = SMILES('O=[C]OO[C]=O'),
    E0 = (-239.429,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,1850,1860,440,470,900,1000],'cm^-1')),
        HinderedRotor(inertia=(1.89499,'amu*angstrom^2'), symmetry=1, barrier=(43.5696,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.88972,'amu*angstrom^2'), symmetry=1, barrier=(43.4485,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.019,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06036,0.0235142,3.48202e-05,-7.80794e-08,3.54821e-11,-28709.1,18.2988], Tmin=(100,'K'), Tmax=(937.215,'K')), NASAPolynomial(coeffs=[20.3917,-0.00598411,4.02537e-06,-6.85986e-10,3.6237e-14,-34285.8,-80.3705], Tmin=(937.215,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-239.429,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(120.56,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC)"""),
)

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 = '[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 = 'O=C1OOC1=O(5052)',
    structure = SMILES('O=C1OOC1=O'),
    E0 = (-488.761,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.019,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.03643,-0.00926899,0.000132092,-1.77163e-07,6.94164e-11,-58721.8,13.9658], Tmin=(100,'K'), Tmax=(948.184,'K')), NASAPolynomial(coeffs=[20.7699,-0.00621479,4.08119e-06,-5.51432e-10,1.57832e-14,-65585,-89.1019], Tmin=(948.184,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-488.761,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s) + ring(Cyclobutane)"""),
)

species(
    label = 'CO3t2(123)',
    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,-1.87036e-05,1.04487e-08,-2.29623e-12,12889.7,11.1068], Tmin=(100,'K'), Tmax=(1108.89,'K')), NASAPolynomial(coeffs=[6.67163,0.00411578,-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 = '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 = '[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 = '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 = (-239.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (63.9014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-231.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (0.275669,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (546.028,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O=[C]OO[C]=O(780)'],
    products = ['CO2(13)', '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 = ['[O][C]=O(669)', '[O][C]=O(669)'],
    products = ['O=[C]OO[C]=O(780)'],
    transitionState = 'TS2',
    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 = 'reaction3',
    reactants = ['O=[C]OO[C]=O(780)'],
    products = ['O=C1OOC1=O(5052)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['CO3t2(123)', 'CO(12)'],
    products = ['O=[C]OO[C]=O(780)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['CO3t2(123)', '[C]=O(361)'],
    products = ['O=[C]OO[C]=O(780)'],
    transitionState = 'TS5',
    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."""),
)

network(
    label = '316',
    isomers = [
        'O=[C]OO[C]=O(780)',
    ],
    reactants = [
        ('CO2(13)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '316',
    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,
)

