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Moved ck2cti tests to the Python test suite

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This commit is contained in:
Ray Speth
2012-07-26 20:49:18 +00:00
parent 97acc868fb
commit 13e188381d
10 changed files with 314 additions and 3060 deletions
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0
test_problems/ck2cti_test/therm_soot.dat → test/data/soot-therm.dat
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0
test_problems/ck2cti_test/soot.inp → test/data/soot.inp
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290
test/data/soot.xml Normal file
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@@ -0,0 +1,290 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase soot -->
<phase dim="3" id="soot">
<elementArray datasrc="elements.xml">H O C </elementArray>
<speciesArray datasrc="#species_data">
H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
</speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species H -->
<species name="H">
<atomArray>H:1 </atomArray>
<note>120186</note>
<thermo>
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 2.547162000E+04, -4.601176000E-01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 2.547162000E+04, -4.601176000E-01</floatArray>
</NASA>
</thermo>
</species>
<!-- species H2 -->
<species name="H2">
<atomArray>H:2 </atomArray>
<note>121286</note>
<thermo>
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.298124000E+00, 8.249441000E-04, -8.143015000E-07, -9.475434000E-11,
4.134872000E-13, -1.012520900E+03, -3.294094000E+00</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.991423000E+00, 7.000644000E-04, -5.633828000E-08, -9.231578000E-12,
1.582751900E-15, -8.350340000E+02, -1.355110100E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species C6H5 -->
<species name="C6H5">
<atomArray>H:5 C:6 </atomArray>
<note>HR 4/99 BLYP00</note>
<thermo>
<NASA Tmax="1401.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-4.793638380E+00, 6.412562610E-02, -5.630883460E-05, 2.506284170E-08,
-4.436807660E-12, 3.979406320E+04, 4.470408790E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1401.0" P0="100000.0">
<floatArray name="coeffs" size="7">
1.391132310E+01, 1.445104770E-02, -4.976431430E-06, 7.763502000E-10,
-4.520096990E-14, 3.393708880E+04, -5.356390960E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species A1C2HJ2 -->
<species name="A1C2HJ2">
<atomArray>H:5 C:8 </atomArray>
<note>HR 6/99 BLYP00</note>
<thermo>
<NASA Tmax="1403.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-1.499297380E+00, 7.018914960E-02, -6.294299100E-05, 2.850738270E-08,
-5.111373130E-12, 6.594948230E+04, 3.158383590E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1403.0" P0="100000.0">
<floatArray name="coeffs" size="7">
1.883703820E+01, 1.524455220E-02, -5.224695960E-06, 8.125188740E-10,
-4.720451780E-14, 5.968219960E+04, -7.491075920E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species C10H7J1 -->
<species name="C10H7J1">
<atomArray>H:7 C:10 </atomArray>
<note>TB 1/99 BLYP00</note>
<thermo>
<NASA Tmax="1401.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-7.742694270E+00, 1.042209410E-01, -9.250768990E-05, 4.124035440E-08,
-7.281996430E-12, 4.720571550E+04, 5.864848150E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1401.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.321348370E+01, 2.192451320E-02, -7.578010310E-06, 1.185265640E-09,
-6.913694060E-14, 3.754562740E+04, -1.039113780E+02</floatArray>
</NASA>
</thermo>
</species>
<!-- species C10H7J2 -->
<species name="C10H7J2">
<atomArray>H:7 C:10 </atomArray>
<note>TB 1/99 BLYP00</note>
<thermo>
<NASA Tmax="1401.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-7.718983950E+00, 1.042758540E-01, -9.267416540E-05, 4.137673460E-08,
-7.317379310E-12, 4.732258710E+04, 5.845969820E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1401.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.323565500E+01, 2.191685750E-02, -7.577776120E-06, 1.185474560E-09,
-6.915887670E-14, 3.766623060E+04, -1.040742000E+02</floatArray>
</NASA>
</thermo>
</species>
<!-- species A2CH2-1 -->
<species name="A2CH2-1">
<atomArray>H:9 C:11 </atomArray>
<note>HR 6/99 BLYP </note>
<thermo>
<NASA Tmax="1393.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-9.425613210E+00, 1.269562970E-01, -1.192532180E-04, 5.698891640E-08,
-1.078178480E-11, 2.903418510E+04, 6.567505200E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1393.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.675911430E+01, 2.669443660E-02, -9.346725120E-06, 1.474113010E-09,
-8.646945730E-14, 1.791637080E+04, -1.232913720E+02</floatArray>
</NASA>
</thermo>
</species>
<!-- species A2CH2-2 -->
<species name="A2CH2-2">
<atomArray>H:9 C:11 </atomArray>
<note>HR 6/99 BLYP </note>
<thermo>
<NASA Tmax="1393.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-9.371639160E+00, 1.273376200E-01, -1.203193190E-04, 5.786705340E-08,
-1.101076650E-11, 2.912242350E+04, 6.530015800E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1393.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.678379930E+01, 2.670917350E-02, -9.359728130E-06, 1.476968370E-09,
-8.666913390E-14, 1.803615800E+04, -1.233920420E+02</floatArray>
</NASA>
</thermo>
</species>
<!-- species BIN5 -->
<species name="BIN5">
<atomArray>H:144 C:388 </atomArray>
<note>PYRENE</note>
<thermo>
<NASA Tmax="1401.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-1.297589800E+01, 1.637900640E-01, -1.438511660E-04, 6.310579150E-08,
-1.095680470E-11, 2.488663990E+04, 7.949504740E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1401.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.658396770E+01, 3.367641020E-02, -1.167839380E-05, 1.830774660E-09,
-1.069637770E-13, 9.298094830E+03, -1.812720700E+02</floatArray>
</NASA>
</thermo>
</species>
<!-- species BIN6 -->
<species name="BIN6">
<atomArray>H:264 C:778 </atomArray>
<note>PYRENE</note>
<thermo>
<NASA Tmax="1401.0" Tmin="300.0" P0="100000.0">
<floatArray name="coeffs" size="7">
-1.297589800E+01, 1.637900640E-01, -1.438511660E-04, 6.310579150E-08,
-1.095680470E-11, 2.488663990E+04, 7.949504740E+01</floatArray>
</NASA>
<NASA Tmax="5000.0" Tmin="1401.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.658396770E+01, 3.367641020E-02, -1.167839380E-05, 1.830774660E-09,
-1.069637770E-13, 9.298094830E+03, -1.812720700E+02</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction reversible="no" id="0001">
<equation>C6H5 + BIN5 =] 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>5.620000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>BIN5:1 C6H5:1.0</reactants>
<products>BIN5:0.984615 H2:1.0769 BIN6:0.0153846 H:1</products>
</reaction>
<!-- reaction 0002 -->
<reaction reversible="no" id="0002">
<equation>A1C2HJ2 + BIN5 =] 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>5.100000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>A1C2HJ2:1.0 BIN5:1</reactants>
<products>BIN5:0.979487 H2:0.7692 BIN6:0.0205128 H:1</products>
</reaction>
<!-- reaction 0003 -->
<reaction reversible="no" id="0003">
<equation>C10H7J1 + BIN5 =] 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>4.720000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>BIN5:1 C10H7J1:1.0</reactants>
<products>BIN5:0.974359 H2:1.4615 BIN6:0.025641 H:1</products>
</reaction>
<!-- reaction 0004 -->
<reaction reversible="no" id="0004">
<equation>C10H7J2 + BIN5 =] 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>4.720000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>C10H7J2:1.0 BIN5:1</reactants>
<products>BIN5:0.974359 H2:1.4615 BIN6:0.025641 H:1</products>
</reaction>
<!-- reaction 0005 -->
<reaction reversible="no" id="0005">
<equation>A2CH2-1 + BIN5 =] 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>4.560000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>BIN5:1 A2CH2-1:1.0</reactants>
<products>BIN5:0.971795 H2:2.3077 BIN6:0.0282051 H:1</products>
</reaction>
<!-- reaction 0006 -->
<reaction reversible="no" id="0006">
<equation>A2CH2-2 + BIN5 =] 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H</equation>
<rateCoeff>
<Arrhenius>
<A>4.560000E+09</A>
<b>0.5</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>BIN5:1 A2CH2-2:1.0</reactants>
<products>BIN5:0.971795 H2:2.3077 BIN6:0.0282051 H:1</products>
</reaction>
</reactionData>
</ctml>

28
test/python/testConvert.py
View File

@@ -6,6 +6,20 @@ import ck2cti
import Cantera as ct
class chemkinConverterTest(unittest.TestCase):
def checkConversion(self, refFile, testFile):
ref = ct.IdealGasMix(refFile)
gas = ct.IdealGasMix(testFile)
self.assertEqual(ref.elementNames(), gas.elementNames())
self.assertEqual(ref.speciesNames(), gas.speciesNames())
self.assertTrue((ref.reactantStoichCoeffs() == gas.reactantStoichCoeffs()).all())
compositionA = [[ref.nAtoms(i,j) for j in range(ref.nElements())]
for i in range(ref.nSpecies())]
compositionB = [[gas.nAtoms(i,j) for j in range(gas.nElements())]
for i in range(gas.nSpecies())]
self.assertEqual(compositionA, compositionB)
def test_gri30(self):
if os.path.exists('gri30_test.cti'):
os.remove('gri30_test.cti')
@@ -14,11 +28,17 @@ class chemkinConverterTest(unittest.TestCase):
transportFile='../../data/transport/gri30_tran.dat',
outName='gri30_test.cti', quiet=True)
ref = ct.IdealGasMix('gri30.xml')
gas = ct.IdealGasMix('gri30_test.cti')
self.checkConversion('gri30.xml', 'gri30_test.cti')
self.assertEqual(ref.speciesNames(), gas.speciesNames())
self.assertTrue((ref.reactantStoichCoeffs() == gas.reactantStoichCoeffs()).all())
def test_soot(self):
if os.path.exists('soot_test.cti'):
os.remove('soot_test.cti')
ck2cti.convertMech('../data/soot.inp',
thermoFile='../data/soot-therm.dat',
outName='soot_test.cti', quiet=True)
self.checkConversion('../data/soot.xml', 'soot_test.cti')
def test_missingElement(self):
if os.path.exists('h2o2_missingElement.cti'):

12
test_problems/SConscript
View File

@@ -221,18 +221,6 @@ CompileAndTest('ChemEquil_ionizedGas',
comparisons=[('table_blessed.csv', 'table.csv')])
CompileAndTest('ChemEquil_red1',
'ChemEquil_red1', 'basopt_red1', 'output_blessed.txt')
Test('ck2cti-gri30',
'ck2cti_test', '#build/bin/ck2cti$PROGSUFFIX', None,
options='-i gri30.inp -id gri30 -tr gri30_tran.dat',
comparisons=[('gri30a_blessed.cti','gri30.cti')],
ignoreLines=['#'],
artifacts=['ck2cti.log'])
Test('ck2cti-soot',
'ck2cti_test', '#build/bin/ck2cti$PROGSUFFIX', None,
options='-i soot.inp -id soot -t therm_soot.dat',
comparisons=[('soot_blessed.cti', 'soot.cti')],
ignoreLines=['#'],
artifacts=['ck2cti.log'])
CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt')
CompileAndTest('cxx_ex', 'cxx_ex', 'cxx_examples', 'output_blessed.txt',
comparisons=[('eq1_blessed.csv', 'eq1.csv'),

3
test_problems/ck2cti_test/Makefile.am
View File

@@ -1,3 +0,0 @@
TESTS_ENVIRONMENT =
TESTS = runtest

663
test_problems/ck2cti_test/gri30.inp
View File

@@ -1,663 +0,0 @@
! modified to add a few 'D' and 'd' exponents. DGG 7/23/05
!
! GRI-Mech Version 3.0 3/12/99 CHEMKIN-II format
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
! through http://www.gri.org , under 'Basic Research',
! for additional information, contacts, and disclaimer
ELEMENTS
O H C N AR
END
SPECIES
H2 H O O2 OH H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CH4 CO CO2
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO
END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772D+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201d-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599d+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376D-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 0300.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 0G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 0G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NNH T07/93N 2H 1 00 00G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
NH And94 N 1H 1 0 0G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 0 0G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 0 0G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 0G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 0 0G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
N2 121286N 2 G 300.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
C3H8 L 4/85C 3H 8 0 0G 300.000 5000.000 1000.00 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 0 0G 300.000 5000.000 1000.00 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.00 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
CH2CHO SAND86O 1H 3C 2 G 300.00 5000.00 1000.00 1
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
END
REACTIONS
2O+M<=>O2+M 1.200E+17 -1.000 .00
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
O+H+M<=>OH+M 5.000E+17 -1.000 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+H2<=>H+OH 3.870E+04 2.700 6260.00
O+HO2<=>OH+O2 2.000E+13 .000 .00
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
O+CH<=>H+CO 5.700E+13 .000 .00
O+CH2<=>H+HCO 8.000E+13 .000 .00
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
O+CH3<=>H+CH2O 5.060E+13 .000 .00
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
LOW/ 6.020E+14 .000 3000.00/
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
O+HCO<=>OH+CO 3.000E+13 .000 .00
O+HCO<=>H+CO2 3.000E+13 .000 .00
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
O+C2H<=>CH+CO 5.000E+13 .000 .00
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
O+HCCO<=>H+2CO 1.000E+14 .000 .00
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
2H+M<=>H2+M 1.000E+18 -1.000 .00
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
2H+H2<=>2H2 9.000E+16 -.600 .00
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
H+HO2<=>O+H2O 3.970E+12 .000 671.00
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
H+HO2<=>2OH 0.840E+14 .000 635.00
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
H+CH<=>C+H2 1.650E+14 .000 .00
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
LOW / 1.040E+26 -2.760 1600.00/
TROE/ .5620 91.00 5836.00 8552.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
LOW / 2.620E+33 -4.760 2440.00/
TROE/ .7830 74.00 2941.00 6964.00 /
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
LOW / 2.470E+24 -2.570 425.00/
TROE/ .7824 271.00 2755.00 6570.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+HCO<=>H2+CO 7.340E+13 .000 .00
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
LOW / 1.270E+32 -4.820 6530.00/
TROE/ .7187 103.00 1291.00 4160.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
LOW / 2.200E+30 -4.800 5560.00/
TROE/ .7580 94.00 1555.00 4200.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
LOW / 4.360E+31 -4.650 5080.00/
TROE/ .600 100.00 90000.0 10000.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
LOW / 4.660E+41 -7.440 14080.0/
TROE/ .700 100.00 90000.0 10000.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
LOW / 3.750E+33 -4.800 1900.00/
TROE/ .6464 132.00 1315.00 5566.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
LOW / 3.800E+40 -7.270 7220.00/
TROE/ .7507 98.50 1302.00 4167.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
LOW / 1.400E+30 -3.860 3320.00/
TROE/ .7820 207.50 2663.00 6095.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
LOW / 0.600E+42 -7.620 6970.00/
TROE/ .9753 210.00 984.00 4374.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
LOW / 1.990E+41 -7.080 6685.00/
TROE/ .8422 125.00 2219.00 6882.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
LOW / 5.070E+27 -3.420 84350.00/
TROE/ .9320 197.00 1540.00 10300.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
LOW / 2.300E+18 -.900 -1700.00/
TROE/ .7346 94.00 1756.00 5182.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
DUPLICATE
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
DUPLICATE
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
DUPLICATE
OH+C<=>H+CO 5.000E+13 .000 .00
OH+CH<=>H+HCO 3.000E+13 .000 .00
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
LOW / 4.000E+36 -5.920 3140.00/
TROE/ .4120 195.0 5900.00 6394.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
DUPLICATE
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
DUPLICATE
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
C+O2<=>O+CO 5.800E+13 .000 576.00
C+CH2<=>H+C2H 5.000E+13 .000 .00
C+CH3<=>H+C2H2 5.000E+13 .000 .00
CH+O2<=>O+HCO 6.710E+13 .000 .00
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
LOW / 2.690E+28 -3.740 1936.00/
TROE/ .5757 237.00 1652.00 5069.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
LOW / 2.690E+33 -5.110 7095.00/
TROE/ .5907 275.00 1226.00 5185.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
LOW / 1.880E+38 -6.360 5040.00/
TROE/ .6027 208.00 3922.00 10180.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
LOW / 3.400E+41 -7.030 2762.00/
TROE/ .6190 73.20 1180.00 9999.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
LOW / 1.580E+51 -9.300 97800.00/
TROE/ .7345 180.00 1035.00 5417.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
N+NO<=>N2+O 2.700E+13 .000 355.00
N+O2<=>NO+O 9.000E+09 1.000 6500.00
N+OH<=>NO+H 3.360E+13 .000 385.00
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
N2O+O<=>2NO 2.900E+13 .000 23150.00
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
LOW / 6.370E+14 .000 56640.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
NO2+H<=>NO+OH 1.320E+14 .000 360.00
NH+O<=>NO+H 4.000E+13 .000 .00
NH+H<=>N+H2 3.200E+13 .000 330.00
NH+OH<=>HNO+H 2.000E+13 .000 .00
NH+OH<=>N+H2O 2.000E+09 1.200 .00
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
NH+N<=>N2+H 1.500E+13 .000 .00
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
NH+NO<=>N2+OH 2.160E+13 -.230 .00
NH+NO<=>N2O+H 3.650E+14 -.450 .00
NH2+O<=>OH+NH 3.000E+12 .000 .00
NH2+O<=>H+HNO 3.900E+13 .000 .00
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
NNH<=>N2+H 3.300E+08 .000 .00
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
NNH+O<=>OH+N2 2.500E+13 .000 .00
NNH+O<=>NH+NO 7.000E+13 .000 .00
NNH+H<=>H2+N2 5.000E+13 .000 .00
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HNO+O<=>NO+OH 2.500E+13 .000 .00
HNO+H<=>H2+NO 9.000E+11 .720 660.00
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
CN+O<=>CO+N 7.700E+13 .000 .00
CN+OH<=>NCO+H 4.000E+13 .000 .00
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
NCO+O<=>NO+CO 2.350E+13 .000 .00
NCO+H<=>NH+CO 5.400E+13 .000 .00
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
NCO+N<=>N2+CO 2.000E+13 .000 .00
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
LOW / 1.400E+26 -3.400 1900.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
C+N2<=>CN+N 6.300E+13 .000 46020.00
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
LOW / 1.300E+25 -3.160 740.00/
TROE/ .6670 235.00 2117.00 4536.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
C+NO<=>CN+O 1.900E+13 .000 .00
C+NO<=>CO+N 2.900E+13 .000 .00
CH+NO<=>HCN+O 4.100E+13 .000 .00
CH+NO<=>H+NCO 1.620E+13 .000 .00
CH+NO<=>N+HCO 2.460E+13 .000 .00
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
O+CH3=>H+H2+CO 3.370E+13 .000 .00
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
DUPLICATE
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
LOW/ 4.820E+25 -2.80 590.0 /
TROE/ .578 122.0 2535.0 9365.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
O+CH3CHO<=>OH+CH2CHO 5.840E+12 .000 1808.00
O+CH3CHO=>OH+CH3+CO 5.840E+12 .000 1808.00
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
LOW/ 1.012E+42 -7.63 3854.0/
TROE/ 0.465 201.0 1773.0 5333.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
LOW/ 2.710E+74 -16.82 13065.0 /
TROE/ .1527 291.0 2742.0 7748.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
LOW/ 3.00E+63 -14.6 18170./
TROE/ .1894 277.0 8748.0 7891.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
LOW/ 4.420E+61 -13.545 11357.0/
TROE/ .315 369.0 3285.0 6667.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
END

110
test_problems/ck2cti_test/gri30_tran.dat
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AR 0 136.500 3.330 0.000 0.000 0.000
C 0 71.400 3.298 0.000 0.000 0.000 ! *
C2 1 97.530 3.621 0.000 1.760 4.000
C2O 1 232.400 3.828 0.000 0.000 1.000 ! *
CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS
C2H 1 209.000 4.100 0.000 0.000 2.500
C2H2 1 209.000 4.100 0.000 0.000 2.500
C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
C2H3 2 209.000 4.100 0.000 0.000 1.000 ! *
C2H4 2 280.800 3.971 0.000 0.000 1.500
C2H5 2 252.300 4.302 0.000 0.000 1.500
C2H6 2 252.300 4.302 0.000 0.000 1.500
C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS
C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
C3H2 2 209.000 4.100 0.000 0.000 1.000 ! *
C3H4 1 252.000 4.760 0.000 0.000 1.000
C3H6 2 266.800 4.982 0.000 0.000 1.000
C3H7 2 266.800 4.982 0.000 0.000 1.000
C4H6 2 357.000 5.180 0.000 0.000 1.000
I*C3H7 2 266.800 4.982 0.000 0.000 1.000
N*C3H7 2 266.800 4.982 0.000 0.000 1.000
C3H8 2 266.800 4.982 0.000 0.000 1.000
C4H 1 357.000 5.180 0.000 0.000 1.000
C4H2 1 357.000 5.180 0.000 0.000 1.000
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
C4H8 2 357.000 5.176 0.000 0.000 1.000
C4H9 2 357.000 5.176 0.000 0.000 1.000
I*C4H9 2 357.000 5.176 0.000 0.000 1.000
C5H2 1 357.000 5.180 0.000 0.000 1.000
C5H3 1 357.000 5.180 0.000 0.000 1.000
C6H2 1 357.000 5.180 0.000 0.000 1.000
C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM
C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM
C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM
C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE
C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM
CH 1 80.000 2.750 0.000 0.000 0.000
CH2 1 144.000 3.800 0.000 0.000 0.000
CH2(S) 1 144.000 3.800 0.000 0.000 0.000
CH2* 1 144.000 3.800 0.000 0.000 0.000
CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CO 2 436.000 3.970 0.000 0.000 2.000
CH2O 2 498.000 3.590 0.000 0.000 2.000
CH2OH 2 417.000 3.690 1.700 0.000 2.000
CH3 1 144.000 3.800 0.000 0.000 0.000
CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM
CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
CH3CO 2 436.000 3.970 0.000 0.000 2.000
CH3O 2 417.000 3.690 1.700 0.000 2.000
CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE
CH4 2 141.400 3.746 0.000 2.600 13.000
CH4O 2 417.000 3.690 1.700 0.000 2.000
CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS
CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS
CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
CO 1 98.100 3.650 0.000 1.950 1.800
CO2 1 244.000 3.763 0.000 2.650 2.100
H 0 145.000 2.050 0.000 0.000 0.000
H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2 1 38.000 2.920 0.000 0.790 280.000
H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM
H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm
H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM
H2O 2 572.400 2.6049999 1.844 0.000 4.000
H2O2 2 107.400 3.458 0.000 0.000 3.800
HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
HCCO 2 150.000 2.500 0.000 0.000 1.000 ! *
HCNN 2 150.000 2.500 0.000 0.000 1.000 ! *
HCCOH 2 436.000 3.970 0.000 0.000 2.000
HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS
HCO 2 498.000 3.590 0.000 0.000 0.000
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM
HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM
HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
HNNO 2 232.400 3.828 0.000 0.000 1.000 ! *
HNO 2 116.700 3.492 0.000 0.000 1.000 ! *
HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
N 0 71.400 3.298 0.000 0.000 0.000 ! *
N2 1 97.530 3.621 0.000 1.760 4.000
N2H2 2 71.400 3.798 0.000 0.000 1.000 ! *
N2H3 2 200.000 3.900 0.000 0.000 1.000 ! *
N2H4 2 205.000 4.230 0.000 4.260 1.500
N2O 1 232.400 3.828 0.000 0.000 1.000 ! *
NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS
NH 1 80.000 2.650 0.000 0.000 4.000
NH2 2 80.000 2.650 0.000 2.260 4.000
NH3 2 481.000 2.920 1.470 0.000 10.000
NNH 2 71.400 3.798 0.000 0.000 1.000 ! *
NO 1 97.530 3.621 0.000 1.760 4.000
NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
NO2 2 200.000 3.500 0.000 0.000 1.000 ! *
O 0 80.000 2.750 0.000 0.000 0.000
O2 1 107.400 3.458 0.000 1.600 3.800
OH 1 80.000 2.750 0.000 0.000 0.000

2094
test_problems/ck2cti_test/gri30a_blessed.cti
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174
test_problems/ck2cti_test/soot_blessed.cti
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#
#
#
#
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "soot",
elements = " H O C ",
species = """ H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
""",
reactions = "all",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547162000E+04, -4.601176000E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547162000E+04, -4.601176000E-01] )
),
note = "120186"
)
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298124000E+00, 8.249441000E-04,
-8.143015000E-07, -9.475434000E-11, 4.134872000E-13,
-1.012520900E+03, -3.294094000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04,
-5.633828000E-08, -9.231578000E-12, 1.582751900E-15,
-8.350340000E+02, -1.355110100E+00] )
),
note = "121286"
)
species(name = "C6H5",
atoms = " C:6 H:5 ",
thermo = (
NASA( [ 300.00, 1401.00], [ -4.793638380E+00, 6.412562610E-02,
-5.630883460E-05, 2.506284170E-08, -4.436807660E-12,
3.979406320E+04, 4.470408790E+01] ),
NASA( [ 1401.00, 5000.00], [ 1.391132310E+01, 1.445104770E-02,
-4.976431430E-06, 7.763502000E-10, -4.520096990E-14,
3.393708880E+04, -5.356390960E+01] )
),
note = "HR 4/99 BLYP00"
)
species(name = "A1C2HJ2",
atoms = " C:8 H:5 ",
thermo = (
NASA( [ 300.00, 1403.00], [ -1.499297380E+00, 7.018914960E-02,
-6.294299100E-05, 2.850738270E-08, -5.111373130E-12,
6.594948230E+04, 3.158383590E+01] ),
NASA( [ 1403.00, 5000.00], [ 1.883703820E+01, 1.524455220E-02,
-5.224695960E-06, 8.125188740E-10, -4.720451780E-14,
5.968219960E+04, -7.491075920E+01] )
),
note = "HR 6/99 BLYP00"
)
species(name = "C10H7J1",
atoms = " C:10 H:7 ",
thermo = (
NASA( [ 300.00, 1401.00], [ -7.742694270E+00, 1.042209410E-01,
-9.250768990E-05, 4.124035440E-08, -7.281996430E-12,
4.720571550E+04, 5.864848150E+01] ),
NASA( [ 1401.00, 5000.00], [ 2.321348370E+01, 2.192451320E-02,
-7.578010310E-06, 1.185265640E-09, -6.913694060E-14,
3.754562740E+04, -1.039113780E+02] )
),
note = "TB 1/99 BLYP00"
)
species(name = "C10H7J2",
atoms = " C:10 H:7 ",
thermo = (
NASA( [ 300.00, 1401.00], [ -7.718983950E+00, 1.042758540E-01,
-9.267416540E-05, 4.137673460E-08, -7.317379310E-12,
4.732258710E+04, 5.845969820E+01] ),
NASA( [ 1401.00, 5000.00], [ 2.323565500E+01, 2.191685750E-02,
-7.577776120E-06, 1.185474560E-09, -6.915887670E-14,
3.766623060E+04, -1.040742000E+02] )
),
note = "TB 1/99 BLYP00"
)
species(name = "A2CH2-1",
atoms = " C:11 H:9 ",
thermo = (
NASA( [ 300.00, 1393.00], [ -9.425613210E+00, 1.269562970E-01,
-1.192532180E-04, 5.698891640E-08, -1.078178480E-11,
2.903418510E+04, 6.567505200E+01] ),
NASA( [ 1393.00, 5000.00], [ 2.675911430E+01, 2.669443660E-02,
-9.346725120E-06, 1.474113010E-09, -8.646945730E-14,
1.791637080E+04, -1.232913720E+02] )
),
note = "HR 6/99 BLYP "
)
species(name = "A2CH2-2",
atoms = " C:11 H:9 ",
thermo = (
NASA( [ 300.00, 1393.00], [ -9.371639160E+00, 1.273376200E-01,
-1.203193190E-04, 5.786705340E-08, -1.101076650E-11,
2.912242350E+04, 6.530015800E+01] ),
NASA( [ 1393.00, 5000.00], [ 2.678379930E+01, 2.670917350E-02,
-9.359728130E-06, 1.476968370E-09, -8.666913390E-14,
1.803615800E+04, -1.233920420E+02] )
),
note = "HR 6/99 BLYP "
)
species(name = "BIN5",
atoms = " C:388 H:144 ",
thermo = (
NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01,
-1.438511660E-04, 6.310579150E-08, -1.095680470E-11,
2.488663990E+04, 7.949504740E+01] ),
NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02,
-1.167839380E-05, 1.830774660E-09, -1.069637770E-13,
9.298094830E+03, -1.812720700E+02] )
),
note = "PYRENE"
)
species(name = "BIN6",
atoms = " C:778 H:264 ",
thermo = (
NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01,
-1.438511660E-04, 6.310579150E-08, -1.095680470E-11,
2.488663990E+04, 7.949504740E+01] ),
NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02,
-1.167839380E-05, 1.830774660E-09, -1.069637770E-13,
9.298094830E+03, -1.812720700E+02] )
),
note = "PYRENE"
)
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
reaction( "C6H5 + BIN5 => 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H", [5.62000E+12, 0.5, 0])
# Reaction 2
reaction( "A1C2HJ2 + BIN5 => 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H", [5.10000E+12, 0.5, 0])
# Reaction 3
reaction( "C10H7J1 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0])
# Reaction 4
reaction( "C10H7J2 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0])
# Reaction 5
reaction( "A2CH2-1 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0])
# Reaction 6
reaction( "A2CH2-2 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0])