species(
    label = '[CH2]OC([O])CC(10706)',
    structure = SMILES('[CH2]OC([O])CC'),
    E0 = (-46.2603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,257.642,257.654,257.669,2002.72],'cm^-1')),
        HinderedRotor(inertia=(0.00253908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.523285,'amu*angstrom^2'), symmetry=1, barrier=(24.6518,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10647,'amu*angstrom^2'), symmetry=1, barrier=(5.01585,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00176224,'amu*angstrom^2'), symmetry=1, barrier=(5.01575,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.48753,0.0423483,2.5291e-05,-1.55816e-07,1.51417e-10,-5519.03,21.887], Tmin=(100,'K'), Tmax=(405.04,'K')), NASAPolynomial(coeffs=[4.13044,0.0402592,-1.93212e-05,3.77464e-09,-2.67408e-13,-5768.07,14.0144], Tmin=(405.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.2603,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCH3) + radical(CCOJ)"""),
)

species(
    label = 'C2H5CHO(70)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79065,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.06356e-06,-9.81837e-10,5.55825e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.49,'K')), NASAPolynomial(coeffs=[7.69109,0.0189242,-7.84934e-06,1.38273e-09,-8.99057e-14,-27060.1,-14.6647], Tmin=(1712.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2O(15)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]OC(=O)CC(5954)',
    structure = SMILES('[CH2]OC(=O)CC'),
    E0 = (-249.652,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09207,0.0459724,-2.77072e-05,8.02376e-09,-9.648e-13,-29962.1,19.8387], Tmin=(100,'K'), Tmax=(1747.78,'K')), NASAPolynomial(coeffs=[9.53971,0.0289275,-1.30786e-05,2.44384e-09,-1.66649e-13,-32565.4,-20.2501], Tmin=(1747.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.652,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CsJOC(O)C)"""),
)

species(
    label = 'CC[CH][O](563)',
    structure = SMILES('CC[CH][O]'),
    E0 = (133.127,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,298.357,1774.23],'cm^-1')),
        HinderedRotor(inertia=(0.129074,'amu*angstrom^2'), symmetry=1, barrier=(8.14273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00364816,'amu*angstrom^2'), symmetry=1, barrier=(8.14268,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1585,0.0245341,-8.42945e-06,1.83944e-10,2.32791e-13,16036.2,14.3859], Tmin=(100,'K'), Tmax=(2077.96,'K')), NASAPolynomial(coeffs=[11.8474,0.0146996,-6.30487e-06,1.09829e-09,-6.9226e-14,10937.4,-37.4679], Tmin=(2077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2OCHO(1808)',
    structure = SMILES('[CH2]OC=O'),
    E0 = (-170.733,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2782.5,750,1395,475,1775,1000,1010.93],'cm^-1')),
        HinderedRotor(inertia=(1.46317,'amu*angstrom^2'), symmetry=1, barrier=(33.6413,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.395966,'amu*angstrom^2'), symmetry=1, barrier=(33.6748,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (59.044,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.79262,0.0222941,-9.08435e-06,-2.40312e-09,1.8225e-12,-20487.5,13.1527], Tmin=(100,'K'), Tmax=(1184.74,'K')), NASAPolynomial(coeffs=[8.25878,0.0116085,-5.39244e-06,1.05479e-09,-7.52244e-14,-22328,-16.4462], Tmin=(1184.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-170.733,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), label="""CH2OCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2]O[C](O)CC(10822)',
    structure = SMILES('[CH2]O[C](O)CC'),
    E0 = (-66.7191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43146,0.0591005,-5.33547e-05,2.70513e-08,-5.83452e-12,-7934.14,25.2636], Tmin=(100,'K'), Tmax=(1080.36,'K')), NASAPolynomial(coeffs=[9.12778,0.0306057,-1.37928e-05,2.63898e-09,-1.85537e-13,-9597.14,-12.4618], Tmin=(1080.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-66.7191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(Cs_P) + radical(CsJOCH3)"""),
)

species(
    label = 'CC[C]([O])OC(10823)',
    structure = SMILES('CC[C]([O])OC'),
    E0 = (-28.8849,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,180,180,180,2326.91],'cm^-1')),
        HinderedRotor(inertia=(0.142665,'amu*angstrom^2'), symmetry=1, barrier=(3.28016,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0109266,'amu*angstrom^2'), symmetry=1, barrier=(3.28046,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142615,'amu*angstrom^2'), symmetry=1, barrier=(3.27901,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0109149,'amu*angstrom^2'), symmetry=1, barrier=(3.27941,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.18819,0.0414297,-1.97389e-05,3.70816e-09,-2.43455e-13,-3469.85,18.8826], Tmin=(100,'K'), Tmax=(2891.5,'K')), NASAPolynomial(coeffs=[39.8097,-0.00237323,-5.73268e-07,1.09562e-10,-3.23743e-15,-27514.9,-201.636], Tmin=(2891.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.8849,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = '[CH2]OC(O)[CH]C(10824)',
    structure = SMILES('[CH2]OC(O)[CH]C'),
    E0 = (-72.0634,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'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 = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36047,0.0559268,-4.42449e-05,1.84249e-08,-3.16789e-12,-8570.63,27.3196], Tmin=(100,'K'), Tmax=(1353.36,'K')), NASAPolynomial(coeffs=[11.5177,0.0259062,-1.09714e-05,2.03433e-09,-1.40139e-13,-11319.9,-24.7565], Tmin=(1353.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-72.0634,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCH3) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC(O)O[CH2](10825)',
    structure = SMILES('[CH2]CC(O)O[CH2]'),
    E0 = (-66.7191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,200,800,1600],'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 = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43146,0.0591005,-5.33547e-05,2.70513e-08,-5.83452e-12,-7934.14,26.3622], Tmin=(100,'K'), Tmax=(1080.36,'K')), NASAPolynomial(coeffs=[9.12778,0.0306057,-1.37928e-05,2.63898e-09,-1.85537e-13,-9597.14,-11.3632], Tmin=(1080.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-66.7191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(RCCJ) + radical(CsJOCH3)"""),
)

species(
    label = 'C[CH]C([O])OC(10826)',
    structure = SMILES('C[CH]C([O])OC'),
    E0 = (-34.2292,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,203.335,978.21,978.278,2163.4],'cm^-1')),
        HinderedRotor(inertia=(0.00408094,'amu*angstrom^2'), symmetry=1, barrier=(0.119629,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00407771,'amu*angstrom^2'), symmetry=1, barrier=(0.11963,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.187963,'amu*angstrom^2'), symmetry=1, barrier=(5.51288,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.188102,'amu*angstrom^2'), symmetry=1, barrier=(5.51359,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.70362,0.0420988,-2.03685e-05,4.02124e-09,-2.83896e-13,-4084.15,22.5086], Tmin=(100,'K'), Tmax=(2687.26,'K')), NASAPolynomial(coeffs=[29.277,0.0076849,-4.02845e-06,6.79394e-10,-3.92253e-14,-20222.2,-135.414], Tmin=(2687.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.2292,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC([O])OC(10827)',
    structure = SMILES('[CH2]CC([O])OC'),
    E0 = (-28.8849,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,265.28,1357.61,1358.26,1364.93],'cm^-1')),
        HinderedRotor(inertia=(0.00238211,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.169894,'amu*angstrom^2'), symmetry=1, barrier=(6.45988,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.117913,'amu*angstrom^2'), symmetry=1, barrier=(6.56225,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133412,'amu*angstrom^2'), symmetry=1, barrier=(6.48808,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.18819,0.0414297,-1.97389e-05,3.70816e-09,-2.43455e-13,-3469.85,19.9812], Tmin=(100,'K'), Tmax=(2891.5,'K')), NASAPolynomial(coeffs=[39.8097,-0.00237323,-5.73268e-07,1.09562e-10,-3.23743e-15,-27514.9,-200.537], Tmin=(2891.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.8849,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(RCCJ) + radical(CCOJ)"""),
)

species(
    label = '[CH2][O](167)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = 'CCC(=O)OC(10828)',
    structure = SMILES('CCC(=O)OC'),
    E0 = (-451.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16978,0.041762,-1.75237e-05,2.12427e-09,1.20065e-13,-54221.2,19.9285], Tmin=(100,'K'), Tmax=(1934.14,'K')), NASAPolynomial(coeffs=[14.1684,0.0248745,-1.05744e-05,1.84796e-09,-1.18117e-13,-60345.3,-49.7061], Tmin=(1934.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-451.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'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=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]OC(C)[O](952)',
    structure = SMILES('[CH2]OC(C)[O]'),
    E0 = (-22.4801,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,1122.63,1122.66],'cm^-1')),
        HinderedRotor(inertia=(0.13502,'amu*angstrom^2'), symmetry=1, barrier=(3.10437,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135006,'amu*angstrom^2'), symmetry=1, barrier=(3.10406,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135007,'amu*angstrom^2'), symmetry=1, barrier=(3.10407,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3515.31,'J/mol'), sigma=(6.05676,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=549.08 K, Pc=35.9 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22223,0.0324637,-1.64326e-05,3.44963e-09,-2.70686e-13,-2692.85,16.6534], Tmin=(100,'K'), Tmax=(2919.87,'K')), NASAPolynomial(coeffs=[17.741,0.012574,-6.21476e-06,1.11668e-09,-7.09368e-14,-11171.4,-68.9486], Tmin=(2919.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-22.4801,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOCH3) + radical(CCOJ)"""),
)

species(
    label = 'CCC1OCO1(10708)',
    structure = SMILES('CCC1OCO1'),
    E0 = (-303.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76773,0.0206638,9.57181e-05,-1.49496e-07,6.12906e-11,-36339.6,20.0248], Tmin=(100,'K'), Tmax=(942.277,'K')), NASAPolynomial(coeffs=[21.571,0.00891443,-6.97528e-07,1.6615e-10,-2.61536e-14,-43282.1,-91.3724], Tmin=(942.277,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-303.03,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'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=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCC([O])[O](3172)',
    structure = SMILES('CCC([O])[O]'),
    E0 = (-29.172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,2001.39,2003.47],'cm^-1')),
        HinderedRotor(inertia=(0.164747,'amu*angstrom^2'), symmetry=1, barrier=(3.78786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166214,'amu*angstrom^2'), symmetry=1, barrier=(3.82159,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.47585,0.0406137,-5.60044e-05,6.17463e-08,-2.68606e-11,-3460.67,19.7168], Tmin=(100,'K'), Tmax=(802.392,'K')), NASAPolynomial(coeffs=[-0.627181,0.0384738,-1.9086e-05,3.72267e-09,-2.60878e-13,-2395.84,37.5363], Tmin=(802.392,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.172,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ)"""),
)

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 = '[CH2]O[CH]CC(1682)',
    structure = SMILES('[CH2]O[CH]CC'),
    E0 = (108.622,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,180,1059.34,1060.82],'cm^-1')),
        HinderedRotor(inertia=(0.00106642,'amu*angstrom^2'), symmetry=1, barrier=(5.38668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.677668,'amu*angstrom^2'), symmetry=1, barrier=(15.5809,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.677601,'amu*angstrom^2'), symmetry=1, barrier=(15.5794,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.678609,'amu*angstrom^2'), symmetry=1, barrier=(15.6026,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.1057,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4376,0.0516578,-4.26024e-05,1.91668e-08,-3.5204e-12,13160.4,21.7334], Tmin=(100,'K'), Tmax=(1296.98,'K')), NASAPolynomial(coeffs=[11.1425,0.0217273,-7.98714e-06,1.37431e-09,-9.08316e-14,10642.9,-27.6111], Tmin=(1296.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(108.622,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCsJOCs) + radical(CsJOCC)"""),
)

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 = (-46.2603,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (8.64529,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (42.1052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-34.8266,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (111.776,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (147.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (33.4986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (16.9609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (37.3434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (23.8335,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (326.03,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (17.1398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (397.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-37.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (352.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (351.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC([O])CC(10706)'],
    products = ['C2H5CHO(70)', 'CH2O(15)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', '[CH2]OC(=O)CC(5954)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CH2O(15)', 'CC[CH][O](563)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C2H5(29)', 'CH2OCHO(1808)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2]OC([O])CC(10706)'],
    products = ['[CH2]O[C](O)CC(10822)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CC[C]([O])OC(10823)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.71e+08,'s^-1'), n=1.45, Ea=(176.858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3H_SS_O;Y_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]OC(O)[CH]C(10824)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC(O)O[CH2](10825)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(8.6e-09,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C[CH]C([O])OC(10826)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(18.2829,'s^-1'), n=2.98875, Ea=(71.5726,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_1H;Cs_H_out_2H] + [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CC([O])OC(10827)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(68850,'s^-1'), n=1.68, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2][O](167)', 'CC[CH][O](563)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(7.46075e+06,'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
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]OC([O])CC(10706)'],
    products = ['CCC(=O)OC(10828)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['CH2(S)(23)', '[CH2]OC(C)[O](952)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]OC([O])CC(10706)'],
    products = ['CCC1OCO1(10708)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(19)', 'CCC([O])[O](3172)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2711.41,'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
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction16',
    reactants = ['O(4)', '[CH2]O[CH]CC(1682)'],
    products = ['[CH2]OC([O])CC(10706)'],
    transitionState = 'TS16',
    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 [C_rad/H/CsO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '2003',
    isomers = [
        '[CH2]OC([O])CC(10706)',
    ],
    reactants = [
        ('C2H5CHO(70)', 'CH2O(15)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '2003',
    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,
)

