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