species(
    label = '[O]OC([O])=O(395)',
    structure = SMILES('[O]OC([O])=O'),
    E0 = (-189.13,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,471.41,471.539,471.583,471.584,471.751],'cm^-1')),
        HinderedRotor(inertia=(0.000758073,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (76.0083,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.862,0.0137893,2.15916e-05,-4.79136e-08,2.20066e-11,-22695.7,15.5322], Tmin=(100,'K'), Tmax=(924.965,'K')), NASAPolynomial(coeffs=[13.638,-0.00377233,2.97897e-06,-5.57074e-10,3.33188e-14,-25931.4,-42.3303], Tmin=(924.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-189.13,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-OsH) + group(Cds-OdOsOs) + radical(C(=O)OOJ) + radical(OC=OOJ)"""),
)

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 = 'O2(S)(4921)',
    structure = SMILES('O=O'),
    E0 = (85.6848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1487.4],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1857.18,'J/mol'), sigma=(4.34667,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=290.09 K, Pc=51.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53732,-0.00121571,5.31618e-06,-4.89443e-09,1.45845e-12,10304.5,4.68368], Tmin=(100,'K'), Tmax=(1074.56,'K')), NASAPolynomial(coeffs=[3.15382,0.00167804,-7.69971e-07,1.51275e-10,-1.08782e-14,10302.3,6.16754], Tmin=(1074.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.6848,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'O2(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'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=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[O]C1([O])OO1(11400)',
    structure = SMILES('[O]C1([O])OO1'),
    E0 = (72.9789,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0083,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71517,0.0198312,-5.84597e-05,8.28718e-08,-3.66415e-11,8774.59,11.5045], Tmin=(100,'K'), Tmax=(874.452,'K')), NASAPolynomial(coeffs=[-6.87592,0.0318084,-1.64467e-05,3.1485e-09,-2.1394e-13,12021.2,69.1522], Tmin=(874.452,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(72.9789,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsOs) + ring(dioxirane) + radical(OCOJ) + radical(OCOJ)"""),
)

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]O[C]1OO1(11401)',
    structure = SMILES('[O]O[C]1OO1'),
    E0 = (222.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0083,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98587,0.0229599,-2.78587e-05,1.66945e-08,-3.36395e-12,26768.1,15.0958], Tmin=(100,'K'), Tmax=(751.1,'K')), NASAPolynomial(coeffs=[6.70014,0.00671022,-2.45788e-06,4.07369e-10,-2.59419e-14,26110.5,-2.4233], Tmin=(751.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.263,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsOsH) + ring(dioxirane) + radical(Cs_P) + radical(ROOJ)"""),
)

species(
    label = '[O][C]1OOO1(11402)',
    structure = SMILES('[O][C]1OOO1'),
    E0 = (267.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0083,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.15453,-0.0011226,2.78928e-05,-2.48783e-08,6.21367e-12,32148.6,13.6708], Tmin=(100,'K'), Tmax=(1408.76,'K')), NASAPolynomial(coeffs=[3.63813,0.0177991,-1.08403e-05,2.24683e-09,-1.60833e-13,30562,10.1915], Tmin=(1408.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(267.364,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-OsOsOsH) + ring(Cyclobutane) + radical(OCOJ) + radical(Cs_P)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'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-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'cCO3(11398)',
    structure = SMILES('O=C1OO1'),
    E0 = (-175.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (60.0089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.50819,0.00568379,1.35847e-05,-2.3865e-08,1.00081e-11,-21031.5,8.59967], Tmin=(100,'K'), Tmax=(952.74,'K')), NASAPolynomial(coeffs=[7.56478,0.00157253,-2.83839e-07,7.29121e-11,-8.1374e-15,-22390.9,-13.852], Tmin=(952.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-175.052,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""cCO3""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'O=C1OOO1(11399)',
    structure = SMILES('O=C1OOO1'),
    E0 = (-337.015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (76.0083,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.58384,-0.0358244,0.000219116,-2.85652e-07,1.13713e-10,-40476.7,13.7517], Tmin=(100,'K'), Tmax=(922.449,'K')), NASAPolynomial(coeffs=[28.3375,-0.0272164,1.65765e-05,-3.01201e-09,1.83222e-13,-49976.5,-130.411], Tmin=(922.449,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-337.015,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-OsOs) + group(Cds-OdOsOs) + ring(Cyclobutane)"""),
)

species(
    label = 'CO3t1(671)',
    structure = SMILES('[O]C([O])=O'),
    E0 = (-60.3782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([180,620.881,889.217,889.555,890.434,1871.84],'cm^-1')),
    ],
    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=[3.36989,0.0105617,-1.27477e-06,-7.37855e-09,3.82335e-12,-7236.21,10.2409], Tmin=(100,'K'), Tmax=(995.95,'K')), NASAPolynomial(coeffs=[7.17794,0.00288737,-1.19279e-06,2.48518e-10,-1.94626e-14,-8372.65,-10.0125], Tmin=(995.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.3782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CO3t1""", comment="""Thermo library: primaryThermoLibrary"""),
)

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 = '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 = (-189.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (72.9789,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-189.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (23.3289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (223.161,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (267.364,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (72.2743,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-180.846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (182.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (349.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[O]OC([O])=O(395)'],
    products = ['CO2(13)', 'O2(S)(4921)'],
    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]OC([O])=O(395)'],
    products = ['[O]C1([O])OO1(11400)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(262.109,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 262.0 to 262.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['O2(2)', 'CO2(13)'],
    products = ['[O]OC([O])=O(395)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.000167406,'m^3/(mol*s)'), n=2.98833, Ea=(222.623,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O2b] for rate rule [CO2;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 217.9 to 222.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['O2(2)', '[O][C]=O(669)'],
    products = ['[O]OC([O])=O(395)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.30125e+06,'m^3/(mol*s)'), n=0.185611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -25.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['[O]OC([O])=O(395)'],
    products = ['[O]O[C]1OO1(11401)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(412.291,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[O]OC([O])=O(395)'],
    products = ['[O][C]1OOO1(11402)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.006e+11,'s^-1'), n=0.221, Ea=(456.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic
Ea raised from 454.5 to 456.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['[O]OC([O])=O(395)'],
    products = ['O(4)', 'cCO3(11398)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.82709e+13,'s^-1'), n=0.1325, Ea=(261.405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2OO_S;Y_rad_intra;OOJ] + [R2OO_SCO;Y_rad_intra;OO] for rate rule [R2OO_SCO;Y_rad_intra;OOJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]OC([O])=O(395)'],
    products = ['O=C1OOO1(11399)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction9',
    reactants = ['O(4)', 'CO3t1(671)'],
    products = ['[O]OC([O])=O(395)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4067.11,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_sec_rad;O_birad] for rate rule [O_rad/OneDe;O_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['CO3t2(123)', 'O(4)'],
    products = ['[O]OC([O])=O(395)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '2111',
    isomers = [
        '[O]OC([O])=O(395)',
    ],
    reactants = [
        ('CO2(13)', 'O2(S)(4921)'),
        ('O2(2)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2111',
    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,
)

