species(
    label = 'S(267)(266)',
    structure = SMILES('[O]OCC(=O)C=CCO'),
    E0 = (-237.399,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4811.12,'J/mol'), sigma=(7.4137,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=751.49 K, Pc=26.79 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28937,0.0736371,-3.27793e-05,-1.08636e-07,1.33909e-10,-28469.7,30.4585], Tmin=(100,'K'), Tmax=(451.161,'K')), NASAPolynomial(coeffs=[7.60931,0.0439364,-2.15793e-05,4.18055e-09,-2.91539e-13,-29307.9,2.02865], Tmin=(451.161,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-237.399,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)(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 = 'S(244)(243)',
    structure = SMILES('C=C([O])C=CCO'),
    E0 = (-171.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,269.284,269.284,269.285],'cm^-1')),
        HinderedRotor(inertia=(0.204289,'amu*angstrom^2'), symmetry=1, barrier=(10.5123,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.20429,'amu*angstrom^2'), symmetry=1, barrier=(10.5123,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.20429,'amu*angstrom^2'), symmetry=1, barrier=(10.5123,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (99.1079,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4284.46,'J/mol'), sigma=(6.81655,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=669.22 K, Pc=30.69 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.633106,0.0679166,-6.69863e-05,3.47092e-08,-7.10702e-12,-20479.6,26.3839], Tmin=(100,'K'), Tmax=(1192.86,'K')), NASAPolynomial(coeffs=[14.8693,0.0201783,-6.95604e-06,1.15933e-09,-7.55888e-14,-23875.9,-44.8081], Tmin=(1192.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-171.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'OH(5)(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C=CC(=O)CO[O](5380)',
    structure = SMILES('C=CC=C([O])CO[O]'),
    E0 = (51.5158,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,195.366,195.479,195.497],'cm^-1')),
        HinderedRotor(inertia=(0.409093,'amu*angstrom^2'), symmetry=1, barrier=(11.0948,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.410319,'amu*angstrom^2'), symmetry=1, barrier=(11.095,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.408885,'amu*angstrom^2'), symmetry=1, barrier=(11.0949,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.397457,0.0756614,-8.16803e-05,4.5854e-08,-1.0149e-11,6328.72,29.5654], Tmin=(100,'K'), Tmax=(1105.63,'K')), NASAPolynomial(coeffs=[15.4253,0.0212929,-7.91859e-06,1.37738e-09,-9.21024e-14,3005.69,-44.4441], Tmin=(1105.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(51.5158,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'H(3)(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 = '[O]CC=CC(=O)CO[O](5381)',
    structure = SMILES('[O]CC=CC(=O)CO[O]'),
    E0 = (-11.6939,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,375,552.5,462.5,1710,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180,2172.08],'cm^-1')),
        HinderedRotor(inertia=(0.184904,'amu*angstrom^2'), symmetry=1, barrier=(4.25131,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.184682,'amu*angstrom^2'), symmetry=1, barrier=(4.24621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.184415,'amu*angstrom^2'), symmetry=1, barrier=(4.24007,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.184166,'amu*angstrom^2'), symmetry=1, barrier=(4.23433,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.508884,0.0896485,-0.000148133,1.45632e-07,-5.57632e-11,-1293.26,33.8435], Tmin=(100,'K'), Tmax=(819.84,'K')), NASAPolynomial(coeffs=[2.87751,0.0504472,-2.58296e-05,5.04947e-09,-3.52265e-13,-752.582,28.5528], Tmin=(819.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-11.6939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(CCOJ) + radical(ROOJ)"""),
)

species(
    label = 'CH2OH(22)(23)',
    structure = SMILES('[CH2]O'),
    E0 = (-28.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3003.59,4000],'cm^-1')),
        HinderedRotor(inertia=(0.057913,'amu*angstrom^2'), symmetry=1, barrier=(25.9304,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (31.0339,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.15,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), 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=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-28.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""CH2OH""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=CC(=O)CO[O](5382)',
    structure = SMILES('[CH]=CC(=O)CO[O]'),
    E0 = (198.858,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,375,552.5,462.5,1710,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.271398,'amu*angstrom^2'), symmetry=1, barrier=(6.23997,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.27122,'amu*angstrom^2'), symmetry=1, barrier=(6.23588,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.583954,'amu*angstrom^2'), symmetry=1, barrier=(13.4262,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.073,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.01854,0.0535123,-3.41074e-05,-5.65987e-08,7.98752e-11,23978.1,22.5866], Tmin=(100,'K'), Tmax=(458.803,'K')), NASAPolynomial(coeffs=[6.91495,0.0292299,-1.48961e-05,2.92641e-09,-2.05563e-13,23335.1,0.667994], Tmin=(458.803,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.858,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = '[O]OCC(=O)C=C[CH]O(5383)',
    structure = SMILES('[O]OCC([O])=CC=CO'),
    E0 = (-157.277,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,492.5,1135,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.771819,'amu*angstrom^2'), symmetry=1, barrier=(17.7456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.771915,'amu*angstrom^2'), symmetry=1, barrier=(17.7478,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.773305,'amu*angstrom^2'), symmetry=1, barrier=(17.7798,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.773177,'amu*angstrom^2'), symmetry=1, barrier=(17.7769,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.32932,0.0996207,-0.00011521,6.29377e-08,-1.27868e-11,-18709,35.6174], Tmin=(100,'K'), Tmax=(1370.03,'K')), NASAPolynomial(coeffs=[25.9812,0.00685293,6.25485e-07,-3.70935e-10,3.24121e-14,-24969.4,-100.275], Tmin=(1370.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-157.277,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(ROOJ)"""),
)

species(
    label = '[CH2]O[O](1192)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.89,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,291.4,3698.41],'cm^-1')),
        HinderedRotor(inertia=(0.374161,'amu*angstrom^2'), symmetry=1, barrier=(22.5475,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.92062,0.01896,-2.08418e-05,1.10972e-08,-2.15336e-12,24926,11.4734], Tmin=(100,'K'), Tmax=(1506.17,'K')), NASAPolynomial(coeffs=[8.03876,0.00135559,6.86049e-07,-2.00083e-10,1.53436e-14,23839.3,-13.8042], Tmin=(1506.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(ROOJ) + radical(CsJOOH)"""),
)

species(
    label = 'O=[C]C=CCO(5208)',
    structure = SMILES('O=C=C[CH]CO'),
    E0 = (-144.594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,3615,1277.5,1000,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,395.212,395.898],'cm^-1')),
        HinderedRotor(inertia=(0.128478,'amu*angstrom^2'), symmetry=1, barrier=(14.0187,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09918,'amu*angstrom^2'), symmetry=1, barrier=(25.2723,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.71738,'amu*angstrom^2'), symmetry=1, barrier=(71.0975,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62616,0.0533103,-5.33187e-05,2.88065e-08,-6.39437e-12,-17306.1,19.2416], Tmin=(100,'K'), Tmax=(1074.61,'K')), NASAPolynomial(coeffs=[9.97609,0.0222293,-9.93385e-06,1.89123e-09,-1.32682e-13,-19100.6,-21.6427], Tmin=(1074.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-144.594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-(Cdd-O2d)CsH) + radical(C=CCJCO)"""),
)

species(
    label = '[O]O[CH]C(=O)C=CCO(5384)',
    structure = SMILES('[O]OC=C([O])C=CCO'),
    E0 = (-103.621,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.436362,'amu*angstrom^2'), symmetry=1, barrier=(10.0328,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.436347,'amu*angstrom^2'), symmetry=1, barrier=(10.0325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.436459,'amu*angstrom^2'), symmetry=1, barrier=(10.035,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.436508,'amu*angstrom^2'), symmetry=1, barrier=(10.0362,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.302843,0.09389,-0.000120084,7.86131e-08,-2.00387e-11,-12307.2,34.4058], Tmin=(100,'K'), Tmax=(968.518,'K')), NASAPolynomial(coeffs=[17.2545,0.0213781,-7.78069e-06,1.31095e-09,-8.50562e-14,-15708.1,-49.7366], Tmin=(968.518,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-103.621,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]OCC(=O)C=[C]CO(5385)',
    structure = SMILES('[O]OCC(=O)C=[C]CO'),
    E0 = (0.442711,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,375,552.5,462.5,1710,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3615,1277.5,1000,3010,987.5,1337.5,450,1655,1685,370,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.124588,0.096834,-0.000159869,1.48437e-07,-5.37932e-11,181.581,34.8378], Tmin=(100,'K'), Tmax=(829.072,'K')), NASAPolynomial(coeffs=[6.47629,0.0433619,-2.18237e-05,4.22351e-09,-2.92482e-13,-87.0958,10.1165], Tmin=(829.072,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(0.442711,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(336.736,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC[C]=O(3029)',
    structure = SMILES('[O]OC[C]=O'),
    E0 = (55.0207,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1855,455,950,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.654003,'amu*angstrom^2'), symmetry=1, barrier=(15.0368,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34052,'amu*angstrom^2'), symmetry=1, barrier=(7.82922,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63093,0.0324223,-3.97506e-05,2.80677e-08,-8.25459e-12,6664.69,17.1477], Tmin=(100,'K'), Tmax=(818.661,'K')), NASAPolynomial(coeffs=[6.29653,0.0145127,-6.93676e-06,1.34708e-09,-9.50121e-14,6064.49,0.19668], Tmin=(818.661,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(55.0207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(ROOJ)"""),
)

species(
    label = '[CH]=CCO(4313)',
    structure = SMILES('[CH]=CCO'),
    E0 = (103.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.558245,'amu*angstrom^2'), symmetry=1, barrier=(12.8352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.558882,'amu*angstrom^2'), symmetry=1, barrier=(12.8498,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (57.0712,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.25457,0.0421352,-6.08019e-05,5.22479e-08,-1.79007e-11,12500.9,14.1261], Tmin=(100,'K'), Tmax=(845.742,'K')), NASAPolynomial(coeffs=[5.58243,0.0195677,-8.66594e-06,1.60488e-09,-1.08868e-13,12182.2,0.0724052], Tmin=(845.742,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(103.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P)"""),
)

species(
    label = '[O]OCC(=O)[C]=CCO(5386)',
    structure = SMILES('[O]OCC([O])=C=CCO'),
    E0 = (-48.8389,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3615,1277.5,1000,3010,987.5,1337.5,450,1655,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.253656,'amu*angstrom^2'), symmetry=1, barrier=(5.83205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.2538,'amu*angstrom^2'), symmetry=1, barrier=(5.83535,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.253781,'amu*angstrom^2'), symmetry=1, barrier=(5.83493,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.253883,'amu*angstrom^2'), symmetry=1, barrier=(5.83726,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0721367,0.0960876,-0.000143324,1.16957e-07,-3.76994e-11,-5733.55,35.037], Tmin=(100,'K'), Tmax=(851.276,'K')), NASAPolynomial(coeffs=[11.3113,0.0328261,-1.46333e-05,2.68809e-09,-1.8091e-13,-7317.54,-15.9686], Tmin=(851.276,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.8389,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]C1(C=CCO)COO1(5374)',
    structure = SMILES('[O]C1(C=CCO)COO1'),
    E0 = (-117.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0649451,0.085965,-8.96971e-05,4.90128e-08,-1.06434e-11,-13988.6,29.8889], Tmin=(100,'K'), Tmax=(1120.78,'K')), NASAPolynomial(coeffs=[16.529,0.0267417,-1.0435e-05,1.86555e-09,-1.26713e-13,-17708.2,-52.0595], Tmin=(1120.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-117.549,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(12dioxetane) + radical(C=CC(C)(O)OJ)"""),
)

species(
    label = 'S(658)(657)',
    structure = SMILES('O=C1COOC1[CH]CO'),
    E0 = (-238.842,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2950,3150,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4786.06,'J/mol'), sigma=(7.41867,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=747.57 K, Pc=26.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.652356,0.0562598,3.68745e-06,-4.70803e-08,2.19952e-11,-28590.2,34.4487], Tmin=(100,'K'), Tmax=(1003.91,'K')), NASAPolynomial(coeffs=[18.4665,0.0254302,-1.02378e-05,2.00439e-09,-1.48753e-13,-34190.2,-61.6403], Tmin=(1003.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-238.842,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJCOOH)"""),
)

species(
    label = 'O=C([CH]OO)C=CCO(5375)',
    structure = SMILES('[O]C(C=CCO)=COO'),
    E0 = (-255.626,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.569868,0.0975152,-0.00011546,6.93182e-08,-1.62295e-11,-30577.5,34.6052], Tmin=(100,'K'), Tmax=(1051.44,'K')), NASAPolynomial(coeffs=[19.1424,0.0225218,-8.47041e-06,1.47989e-09,-9.91895e-14,-34722.7,-61.4834], Tmin=(1051.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-255.626,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C([C]=CCO)COO(5376)',
    structure = SMILES('[O]C(=C=CCO)COO'),
    E0 = (-200.844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3615,1277.5,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.203339,0.097976,-0.000131995,9.80813e-08,-2.94162e-11,-24009.6,34.7582], Tmin=(100,'K'), Tmax=(813.804,'K')), NASAPolynomial(coeffs=[12.605,0.0350169,-1.59428e-05,3.00625e-09,-2.07601e-13,-26094.2,-24.3951], Tmin=(813.804,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-200.844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C(C=[C]CO)COO(5377)',
    structure = SMILES('O=C(C=[C]CO)COO'),
    E0 = (-151.562,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,375,552.5,462.5,1710,3615,1277.5,1000,3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,1685,370,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16108,0.0785522,-3.12853e-05,-1.4575e-07,1.78266e-10,-18143.6,30.6983], Tmin=(100,'K'), Tmax=(439.153,'K')), NASAPolynomial(coeffs=[8.37222,0.0444143,-2.2426e-05,4.36542e-09,-3.03962e-13,-19081.1,-1.62035], Tmin=(439.153,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-151.562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(Cds_S)"""),
)

species(
    label = 'O=C(C=C[CH]O)COO(5378)',
    structure = SMILES('[O]C(=CC=CO)COO'),
    E0 = (-309.282,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.76909,0.105173,-0.000116834,6.10896e-08,-1.18868e-11,-36971.7,36.4442], Tmin=(100,'K'), Tmax=(1431.02,'K')), NASAPolynomial(coeffs=[28.231,0.00737268,2.96262e-07,-2.86938e-10,2.52954e-14,-44130.1,-114.052], Tmin=(1431.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-309.282,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]CC=CC(=O)COO(5379)',
    structure = SMILES('[O]CC=CC(=O)COO'),
    E0 = (-163.699,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,375,552.5,462.5,1710,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.27783,0.0928681,-0.000142292,1.35339e-07,-5.1949e-11,-19565.1,33.9136], Tmin=(100,'K'), Tmax=(786.907,'K')), NASAPolynomial(coeffs=[4.3013,0.052399,-2.69935e-05,5.3319e-09,-3.75907e-13,-19578.5,19.4048], Tmin=(786.907,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-163.699,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cd-Cd(CO)H) + radical(CCOJ)"""),
)

species(
    label = 'OCC=C[C]1COOO1(5387)',
    structure = SMILES('OC[CH]C=C1COOO1'),
    E0 = (-56.5059,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.792972,0.0509142,2.21493e-05,-6.89752e-08,3.06609e-11,-6663.04,32.6141], Tmin=(100,'K'), Tmax=(976.761,'K')), NASAPolynomial(coeffs=[19.0405,0.0235577,-8.58531e-06,1.65304e-09,-1.24346e-13,-12487.4,-66.5578], Tmin=(976.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-56.5059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(C=CCJCO)"""),
)

species(
    label = 'O=C1[CH]C(CO)OOC1(5388)',
    structure = SMILES('[O]C1=CC(CO)OOC1'),
    E0 = (-310.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.452872,0.0595112,3.81632e-07,-5.18944e-08,2.63561e-11,-37192.7,28.5222], Tmin=(100,'K'), Tmax=(961.023,'K')), NASAPolynomial(coeffs=[21.0811,0.0185833,-5.86716e-06,1.0903e-09,-8.30977e-14,-43232.4,-80.9717], Tmin=(961.023,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-310.439,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(36dihydro12dioxin) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(C=CCO)OO[O](5332)',
    structure = SMILES('C=C(C=CCO)OO[O]'),
    E0 = (3.34347,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2850,1437.5,1250,1305,750,350,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.139317,0.0840484,-9.10566e-05,5.23511e-08,-1.20345e-11,541.954,35.5758], Tmin=(100,'K'), Tmax=(1057.15,'K')), NASAPolynomial(coeffs=[14.9934,0.027844,-1.1307e-05,2.05861e-09,-1.4104e-13,-2598.61,-36.9118], Tmin=(1057.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.34347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsOs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = '[O]OC=C(O)C=CCO(5389)',
    structure = SMILES('[O]OC=C(O)C=CCO'),
    E0 = (-241.426,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3580,3650,1210,1345,900,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.606182,'amu*angstrom^2'), symmetry=1, barrier=(13.9373,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.606017,'amu*angstrom^2'), symmetry=1, barrier=(13.9335,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.606686,'amu*angstrom^2'), symmetry=1, barrier=(13.9489,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.606373,'amu*angstrom^2'), symmetry=1, barrier=(13.9417,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.606274,'amu*angstrom^2'), symmetry=1, barrier=(13.9394,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.722467,0.0985142,-0.000114922,6.46584e-08,-1.337e-11,-28862,34.4091], Tmin=(100,'K'), Tmax=(942.031,'K')), NASAPolynomial(coeffs=[21.1384,0.0177662,-5.57595e-06,8.83651e-10,-5.66483e-14,-33516.5,-72.5956], Tmin=(942.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-241.426,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC(O)=C=CCO(5390)',
    structure = SMILES('[O]OCC(O)=C=CCO'),
    E0 = (-186.644,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3580,3650,1210,1345,900,1100,3010,987.5,1337.5,450,1655,190.943,190.946],'cm^-1')),
        HinderedRotor(inertia=(0.403589,'amu*angstrom^2'), symmetry=1, barrier=(10.4422,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.403597,'amu*angstrom^2'), symmetry=1, barrier=(10.4422,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.40345,'amu*angstrom^2'), symmetry=1, barrier=(10.4423,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.40359,'amu*angstrom^2'), symmetry=1, barrier=(10.4423,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.403536,'amu*angstrom^2'), symmetry=1, barrier=(10.4421,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.31307,0.0984607,-0.000129577,9.07602e-08,-2.52691e-11,-22295.9,34.4086], Tmin=(100,'K'), Tmax=(880.088,'K')), NASAPolynomial(coeffs=[14.7509,0.0299964,-1.28908e-05,2.37194e-09,-1.61844e-13,-24947.5,-36.3424], Tmin=(880.088,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-186.644,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + radical(ROOJ)"""),
)

species(
    label = 'O(4)(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 = '[O]CC(=O)C=CCO(5391)',
    structure = SMILES('[O]CC(=O)C=CCO'),
    E0 = (-217.176,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,4000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.194773,'amu*angstrom^2'), symmetry=1, barrier=(4.47822,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.707432,'amu*angstrom^2'), symmetry=1, barrier=(16.2653,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.40654,'amu*angstrom^2'), symmetry=1, barrier=(32.3391,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.196752,'amu*angstrom^2'), symmetry=1, barrier=(4.52372,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (115.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.876249,0.0751437,-9.99178e-05,8.54109e-08,-3.08369e-11,-26013.9,30.9297], Tmin=(100,'K'), Tmax=(759.393,'K')), NASAPolynomial(coeffs=[6.09372,0.0411464,-1.98954e-05,3.86238e-09,-2.7108e-13,-26618.4,8.43125], Tmin=(759.393,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-217.176,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(C=OCOJ)"""),
)

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"""),
)

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 = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'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,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (79.8877,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (200.098,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-179.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (171.236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (57.4773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (62.2954,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (111.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (212.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (158.466,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (167.15,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-115.356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-219.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-77.9891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-159.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-89.2546,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-183.76,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-22.6978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-56.5059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-211.04,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (317.143,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-101.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-58.7964,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (25.8291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction9',
    reactants = ['OH(5)(5)', '[CH2]C=CC(=O)CO[O](5380)'],
    products = ['S(267)(266)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(7.7e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Estimated using template [O_pri_rad;C_pri_rad] for rate rule [O_pri_rad;C_rad/H2/Cd]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction10',
    reactants = ['H(3)(3)', '[O]CC=CC(=O)CO[O](5381)'],
    products = ['S(267)(266)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', 'S(244)(243)'],
    products = ['S(267)(266)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1068.42,'m^3/(mol*s)'), n=0.903354, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O2_birad] for rate rule [C_rad/H2/CO;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['CH2OH(22)(23)', '[CH]=CC(=O)CO[O](5382)'],
    products = ['S(267)(266)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cd_rad] for rate rule [C_rad/H2/O;Cd_pri_rad]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)(3)', '[O]OCC(=O)C=C[CH]O(5383)'],
    products = ['S(267)(266)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]O[O](1192)', 'O=[C]C=CCO(5208)'],
    products = ['S(267)(266)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.12e+08,'m^3/(mol*s)'), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec_rad;C_pri_rad] for rate rule [CO_rad/OneDe;C_rad/H2/O]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)(3)', '[O]O[CH]C(=O)C=CCO(5384)'],
    products = ['S(267)(266)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)(3)', '[O]OCC(=O)C=[C]CO(5385)'],
    products = ['S(267)(266)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[O]OC[C]=O(3029)', '[CH]=CCO(4313)'],
    products = ['S(267)(266)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.6647e+07,'m^3/(mol*s)'), n=-0.0666667, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;CO_rad/NonDe] + [Cd_pri_rad;CO_rad] for rate rule [Cd_pri_rad;CO_rad/NonDe]
Euclidian distance = 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(3)(3)', '[O]OCC(=O)[C]=CCO(5386)'],
    products = ['S(267)(266)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad/OneDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction2',
    reactants = ['S(267)(266)'],
    products = ['[O]C1(C=CCO)COO1(5374)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1'), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra_O] for rate rule [R5_SS_CO;carbonylbond_intra_De;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['S(267)(266)'],
    products = ['S(658)(657)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['S(267)(266)'],
    products = ['O=C([CH]OO)C=CCO(5375)'],
    transitionState = 'TS13',
    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;O_rad_out;Cs_H_out_H/OneDe] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/CO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['O=C([C]=CCO)COO(5376)'],
    products = ['S(267)(266)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(67170.6,'s^-1'), n=1.77845, Ea=(41.7861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;XH_out] for rate rule [R5H_SSSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['O=C(C=[C]CO)COO(5377)'],
    products = ['S(267)(266)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(13085.7,'s^-1'), n=1.78967, Ea=(62.3074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;XH_out] for rate rule [R6H_DSSSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 4.58257569496
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['S(267)(266)'],
    products = ['O=C(C=C[CH]O)COO(5378)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.866e+06,'s^-1'), n=0.75, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 281 used for R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeO
Exact match found for rate rule [R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]CC=CC(=O)COO(5379)'],
    products = ['S(267)(266)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.27e+06,'s^-1'), n=1.5, Ea=(141.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R8H;Y_rad_out;XH_out] for rate rule [R8H;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['S(267)(266)'],
    products = ['OCC=C[C]1COOO1(5387)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.81184e+09,'s^-1'), n=0.551229, Ea=(180.893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS;multiplebond_intra;radadd_intra] for rate rule [R5_SS_CO;carbonyl_intra_De;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 176.0 to 180.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction19',
    reactants = ['S(267)(266)'],
    products = ['O=C1[CH]C(CO)OOC1(5388)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.26e+06,'s^-1'), n=1.02, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C(C=CCO)OO[O](5332)'],
    products = ['S(267)(266)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[O]OC=C(O)C=CCO(5389)'],
    products = ['S(267)(266)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1290.48,'s^-1'), n=2.90375, Ea=(139.674,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[O]OCC(O)=C=CCO(5390)'],
    products = ['S(267)(266)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction23',
    reactants = ['O(4)(4)', '[O]CC(=O)C=CCO(5391)'],
    products = ['S(267)(266)'],
    transitionState = 'TS23',
    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="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

network(
    label = '361',
    isomers = [
        'S(267)(266)',
    ],
    reactants = [
        ('O2(2)(2)', 'S(244)(243)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '361',
    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,
)

