! Reaction mechanism of TRF+Ethanol ! O. Samimi Abianeh, Development of a New Skeletal Chemical Kinetic Mechanism for Ethanol Reference Fuel, J. Eng. Gas Turbines Power 137(6), 061501, 2015 ! O.samimi@wayne.edu, samimiomid@gmail.com ! ! Development of a new skeletal chemical kinetic model of Ethanol+toluene reference fuels with application to gasoline surrogate fuels for CFD engine simulation. ! ! TRF from: Energy & Fuels, Yao-Dong Liu, Ming Jia, Mao-Zhao Xie*, Bin Pang ! February, 2013 ! ! Ethanol from LLNL ! Reduction of Ethanol mechanism has been done for inital conditions of 5 to 11 bars and 750 to 850 K. ! The simillar reaction deleted from Ethanol Mechanism and final Ethanol mechanism has ! ! ! the NOx mechanism were combination of LLNL and Zeldovich mechanism ! ! Optimization and Combination of Mechaninsm has been done by Omid Samimi (os@567@chrysler.com, samimi.omid@gmail.com) ! ! ! Units are cm3, mole, cal; k = a*t**n exp(-e/rt). ! TRF:56 species and 168 reactions. +3 more basic reactions from Ethanol combination. ! Etanol: 6 species and 24 reactions. ! NOx : 4 species and 25 reactions. ! ! Low temperature and decomposition reactions of PRF are based on Tanaka and Tsurushima. ! Sub mechanism of toluene are based on Yasuyuki Sakai, Andrae and Mehl. ! C2-C3 reactions are from Patel. ! C2C2 reactions are from Yoo. ! Other small molecule reactions are from Klippenstein. ELEMENTS H O N AR C END ! ! SPECIES O2 N2 CO2 H2O CO H2 OH H2O2 HO2 H O CH4 CH3O CH2O HCO CH3 C2H3 C2H4 C2H5 C3H4 C3H5 C3H6 C3H7 C7H16 C7H15 C7H15O2 C7H14OOH O2C7H14OOH C7KET C5H11CO C7H14 C8H18 C8H17 C8H17O2 C8H16OOH O2C8H16OOH C8KET C6H13CO C8H16 CH2OH CH3OH C7H8 C6H5CH2 C6H5CHO C6H5CO C6H5 C6H5O C6H6 C6H5OH C5H5 C5H4O C5H4OH C4H5 C2H2 CH2CO HCCO N N2O NO NO2 ! CH2HCO CH3HCO C2H5OH CH3CHOH CH3CH2O HOC2H4O2 ! END ! ! UNITS ARE CM3, MOLE, CAL; K = A T**N EXP(-E/RT)------------------------------ ! REACTIONS ! ! N-HEPTANE ! C7H16 + O2 = C7H15 + HO2 1.000E+16 0.00 46000.0 REV / 1.000E+12 0.00 0.0 / C7H16 + OH =>C7H15 + H2O 5.000E+13 0.00 3000.0 ! MODIFIED C7H16 + HO2 =>C7H15 + H2O2 1.000E+13 0.00 16950.0 C7H15 + O2 = C7H15O2 3.000E+12 0.00 0.0 ! MODIFIED REV / 2.510E+13 0.00 27400.0 / C7H15O2 = C7H14OOH 1.510E+11 0.00 19000.0 REV / 1.000E+11 0.00 11000.0 / C7H14OOH + O2 = O2C7H14OOH 6.160E+10 0.00 0.0 ! MODIFIED REV / 2.510E+13 0.00 27400.0 / O2C7H14OOH =>C7KET + OH 8.910E+10 0.00 17000.0 C7H15 + O2 = C7H14 + HO2 3.160E+11 0.00 6000.0 REV / 3.160E+11 0.00 19500.0 / C7KET =>C5H11CO + CH2O + OH 3.980E+15 0.00 43000.0 C5H11CO + O2 =>C3H7 + C2H3 + CO + HO2 3.160E+13 0.00 10000.0 ! CHANGED C7H14 + O2 =>C3H6 + C2H5 + CH2O + HCO 3.160E+13 0.00 10000.0 ! COMBINED,CHANGED C7H15 =>C3H6 + C2H5 + C2H4 6.500E+12 0.00 28810.0 ! COMBINED,CHANGED,MODIFIED ! ISO-OCTANE C8H18 + O2 = C8H17 + HO2 6.000E+15 0.00 46000.0 ! MODIFIED REV / 1.000E+12 0.00 0.0 / C8H18 + OH =>C8H17 + H2O 2.000E+13 0.00 3000.0 ! MODIFIED ! Omid: this reaction is from TRF of you dong which should be deleted: !C8H18 + HO2 =>C8H17 + H2O2 1.000E+13 0.00 16950.0 C8H17 + O2 = C8H17O2 1.000E+12 0.00 0.0 REV / 2.510E+13 0.00 27400.0 / C8H17O2 = C8H16OOH 1.510E+11 0.00 21800.0 REV / 1.000E+11 0.00 11000.0 / C8H16OOH + O2 = O2C8H16OOH 1.160E+11 0.00 0.0 ! MODIFIED REV / 2.510E+13 0.00 27400.0 / O2C8H16OOH =>C8KET + OH 8.910E+10 0.00 17000.0 C8H17 + O2 = C8H16 + HO2 3.160E+11 0.00 6000.0 REV / 3.160E+11 0.00 19500.0 / C8KET =>C6H13CO + CH2O + OH 3.980E+15 0.00 43000.0 C6H13CO + O2 =>C3H7 + C3H5 + CO + HO2 3.160E+13 0.00 10000.0 ! CHANGED C8H16 + O2 =>C3H7 + C3H6 + CH2O + HCO 3.160E+13 0.00 10000.0 ! COMBINED C8H17 =>C3H7 + C3H6 + C2H4 1.117E+17 -1.27 29700.0 ! COMBINED,MODIFIED ! ! ! Ethanol H+O2(+N2)=HO2(+N2) 4.52000E+013 0.00000E+000 0.00000E+000 LOW /2.03000E+020 -1.59000E+000 0.00000E+000/ H+O2(+H2O)=HO2(+H2O) 4.52000E+013 0.00000E+000 0.00000E+000 LOW /2.10000E+023 -2.43700E+000 0.00000E+000/ H+HO2=OH+OH 1.50000E+014 0.00000E+000 1.00000E+003 ! C2H5OH(+M)=CH3+CH2OH(+M) 5.94000E+023 -1.68000E+000 9.11630E+004 LOW /2.88000E+085 -1.89000E+001 1.09914E+005/ TROE/ 5.00000E-001 2.00000E+002 8.90000E+002 4.60000E+003 / H2O/5.0000E+000/ CO2/3.0000E+000/ CO/2.0000E+000/ C2H5OH+OH=CH3CHOH+H2O 4.64000E+011 1.50000E-001 0.00000E+000 C2H5OH+OH=CH3CH2O+H2O 7.46000E+011 3.00000E-001 1.63400E+003 C2H5OH+CH3=CH3CHOH+CH4 7.28000E+002 2.99000E+000 7.94800E+003 C2H5OH+CH3=CH3CH2O+CH4 1.45000E+002 2.99000E+000 7.64900E+003 ! ! Original: ! C2H5OH+HO2=CH3CHOH+H2O2 8.20000E+003 2.55000E+000 1.07500E+004 ! good results C2H5OH+HO2=CH3CHOH+H2O2 8.20000E+004 2.55000E+000 1.07500E+004 ! ! Omid: this reaction is changed: !C2H5OH+HO2=CH3CH2O+H2O2 2.50000E+012 0.00000E+000 2.40000E+004 !C2H5OH+HO2=CH3CH2O+H2O2 2.50000E+016 0.00000E+000 1.50000E+003 ! ! ! ! CH3CH2O+M=CH3HCO+H+M 1.16000E+035 -5.89000E+000 2.52740E+004 CH3CH2O+M=CH3+CH2O+M 1.35000E+038 -6.96000E+000 2.38000E+004 CH3CH2O+O2=CH3HCO+HO2 4.00000E+010 0.00000E+000 1.10000E+003 CH3CH2O+H=CH3+CH2OH 3.00000E+013 0.00000E+000 0.00000E+000 CH3CH2O+OH=CH3HCO+H2O 1.00000E+013 0.00000E+000 0.00000E+000 CH3CHOH+O2=CH3HCO+HO2 4.82000E+014 0.00000E+000 5.01700E+003 ! DUPLICATE !CH3CHOH+O2=CH3HCO+HO2 8.43000E+015 -1.20000E+000 0.00000E+000 ! DUPLICATE CH3CHOH+H=CH3+CH2OH 3.00000E+013 0.00000E+000 0.00000E+000 CH3CHOH+HO2=CH3HCO+OH+OH 4.00000E+013 0.00000E+000 0.00000E+000 CH3CHOH+OH=CH3HCO+H2O 5.00000E+012 0.00000E+000 0.00000E+000 CH3CHOH+M=CH3HCO+H+M 1.00000E+014 0.00000E+000 2.50000E+004 CH3HCO+OH=CH2HCO+H2O 1.72000E+005 2.40000E+000 8.15000E+002 CH3HCO+CH3=CH2HCO+CH4 2.45000E+001 3.15000E+000 5.72700E+003 CH3HCO+HO2=CH2HCO+H2O2 2.32000E+011 4.00000E-001 1.48640E+004 ! Omid Unnecessary: !HOC2H4O2=CH2O+CH2O+OH 6.00000E+010 0.00000E+000 2.45000E+004 CH2HCO+O2=CH2O+CO+OH 3.00000E+010 0.00000E+000 0.00000E+000 CH2HCO+HO2=CH3HCO+O2 3.00000E+012 0.00000E+000 0.00000E+000 CH2HCO=CH3+CO 1.17000E+043 -9.83000E+000 4.37560E+004 ! ! TOLUENE ! C7H8=C6H5CH2+H 2.090E+15 0.00 87463.4 ! SAKAI C7H8=C6H5+CH3 2.660E+16 0.00 97830.4 ! SAKAI C7H8+O2=C6H5CH2+HO2 1.500E+14 0.00 41400.0 ! MEHL C7H8+H=C6H6+CH3 1.200E+13 0.00 5100.0 ! MEHL C7H8+OH=C6H5CH2+H2O 3.000E+12 0.00 1700.0 ! MEHL C6H5CH2+O=C6H5CHO+H 2.110E+14 0.00 0.0 ! SAKAI C6H5CH2+O=C6H5+CH2O 1.190E+14 0.00 0.0 ! SAKAI C6H5CH2+HO2=>C6H5CHO+H+OH 5.000E+14 0.00 0.0 ! THIS WORK C6H5CHO+OH=H2O+C6H5CO 3.440E+09 1.18 -447.0 ! SAKAI C6H5CHO+H=H2+C6H5CO 2.280E+10 1.05 3279.0 ! SAKAI C6H5CO=C6H5+CO 3.000E+12 0.00 34860.0 ! SAKAI C6H6+H=C6H5+H2 2.000E+13 0.00 18600.0 ! SAKAI C6H6+OH=C6H5+H2O 1.630E+08 1.42 1451.0 ! SAKAI C6H6+O=C6H5+OH 2.000E+13 0.00 14700.0 ! SAKAI !C6H5+H=C6H6 2.000E+14 0.00 0.0 ! ANDRAE ! Modified C6H5+H=C6H6 2.000E+10 0.00 0.0 ! ANDRAE C6H5+O2=C6H5O+O 2.600E+13 0.00 6100.0 ! ANDRAE C6H5O=C5H5+CO 7.400E+11 0.00 43900.0 ! SAKAI C6H5O+H=C6H5OH 2.500E+14 0.00 0.0 ! SAKAI C6H5OH+O2=C6H5O+HO2 1.000E+13 0.00 38000.0 ! SAKAI C6H5OH+H=C6H5O+H2 1.200E+14 0.00 12400.0 ! SAKAI C6H5OH+O=C6H5O+OH 1.300E+13 0.00 2900.0 ! SAKAI C6H5OH+OH=C6H5O+H2O 3.000E+06 2.00 -1310.0 ! SAKAI C6H5OH+HO2=C6H5O+H2O2 1.000E+12 0.00 1000.0 ! SAKAI C5H5+O=C4H5+CO 3.200E+13 -0.17 440.0 ! ANDRAE C5H5+OH=C5H4OH+H 3.500E+57 -12.18 48350.0 ! ANDRAE C5H4OH=C5H4O+H 2.100E+13 0.00 54000.0 ! ANDRAE C5H4O=>C2H2+C2H2+CO 5.700E+32 -6.76 68500.0 ! ANDRAE ! DUP !C5H4O=>C2H2+C2H2+CO 6.200E+41 -7.87 98700.0 ! ANDRAE ! DUP C4H5=C2H2+C2H3 1.000E+14 0.00 43890.0 ! SAKAI ! C2-C3 REACTIONS C3H7 = C2H4 + CH3 9.600E+13 0.00 30950.0 C3H7 = C3H6 + H 1.250E+14 0.00 36900.0 C3H6 = C2H3 + CH3 3.150E+15 0.00 85500.0 C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.00 8480.0 C3H5 + O2 = C3H4 + HO2 6.000E+11 0.00 10000.0 C3H4 + OH = C2H3 + CH2O 1.000E+12 0.00 0.0 C3H4 + OH = C2H4 + HCO 1.000E+12 0.00 0.0 ! Modified ! !C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200.0 C2H5 + O2 = C2H4 + HO2 2.000E+13 0.0 0.0 ! ! C2H4 + OH = CH2O + CH3 6.000E+13 0.00 960.0 C2H4 + OH = C2H3 + H2O 8.020E+13 0.00 5955.0 C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250.0 C2H3 + HCO = C2H4 + CO 6.034E+13 0.00 0.0 ! C2H2 REACTIONS C3H5 = C2H2+CH3 2.397E+48 -9.90 8.208E+04 REV / 2.610E+46 -9.82 3.695E+04 / C2H4(+M) = C2H2+H2(+M) 1.800E+13 0.00 7.600E+04 LOW / 1.500E+15 0.00 5.544E+04 / C2H3+O2 = C2H2+HO2 2.120E-06 6.00 9.484E+03 REV / 1.114E-07 6.33 1.757E+04 / C2H3+H = C2H2+H2 2.000E+13 0.00 2.500E+03 REV / 1.331E+13 0.00 6.808E+04 / C2H2+H(+M) = C2H3(+M) 3.110E+11 0.58 2.589E+03 LOW / 2.254E+40 -7.269 6577. / TROE/ 1.0 1.E-15 675. 1.E+15/ H2/2/ H2O/5/ CO/2/ CO2/3/ C2H2+O2 = HCCO+OH 2.000E+08 1.50 3.010E+04 REV / 2.232E+05 1.50 2.540E+04 / C2H2+O = HCCO+H 1.430E+07 2.00 1.900E+03 REV / 2.021E+05 2.00 1.331E+04 / C2H2+OH = CH2CO+H 2.190E-04 4.50 -1.000E+03 REV / 2.161E-03 4.50 1.966E+04 / CH2CO+H = CH3+CO 1.100E+13 0.00 3.400E+03 REV / 2.400E+12 0.00 4.020E+04 / CH2CO+O = HCCO+OH 1.000E+13 0.00 8.000E+03 REV / 1.432E+10 0.00 -1.255E+03 / CH2CO+OH = HCCO+H2O 1.000E+13 0.00 2.000E+03 REV / 1.412E+11 0.00 9.995E+03 / CH2CO+H = HCCO+H2 2.000E+14 0.00 8.000E+03 REV / 6.522E+11 0.00 8.400E+02 / HCCO+OH = HCO+HCO 1.000E+13 0.00 0.000E+00 REV / 2.411E+14 0.00 4.036E+04 / HCCO+O = H+CO+CO 8.000E+13 0.00 0.000E+00 REV / 0.000E+00 0.00 0.000E+00 / HCCO+O2 = CO2+HCO 2.400E+11 0.00 -8.540E+02 REV / 1.474E+14 0.00 1.336E+05 / ! ************ H2-O2 CHAIN REACTIONS ********************** ! HESSLER, J. PHYS. CHEM. A, 102:4517 (1998) ! 1.26 BAULCH 94 H+O2=O+OH 3.547E+15 -0.406 1.6599E+4 ! SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) ! 3.16 BAULCH 92 O+H2=H+OH 0.508E+05 2.67 0.629E+04 ! MICHAEL AND SUTHERLAND, J. PHYS. CHEM. 92:3853 (1988) !USE 2 - THIS RATE IS SIMILAR TO TSANG 86. H2+OH=H2O+H 0.216E+09 1.51 0.343E+04 ! SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) ! USE 2.5 - THIS RATE IS FASTER THAN TSANG 86 O+H2O=OH+OH 2.97E+06 2.02 1.34E+4 ! *************** H2-O2 DISSOCIATION REACTIONS ****************** ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 3 TSANG 86 H2+M=H+H+M 4.577E+19 -1.40 1.0438E+05 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! USE 2. TSANG 86 SUGGEST 1.3 BUT THERE ARE SOME DISCREPANCIES IN DATA IN NIST. O+O+M=O2+M 6.165E+15 -0.50 0.000E+00 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 5 TSANG 86 O+H+M=OH+M 4.714E+18 -1.00 0.000E+00 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 2 BAULCH 92 SOME ADJUSTMENT FROM BAULCH HAS TAKEN PLACE. !H+OH+M=H2O+M 2.212E+22 -2.00 0.000E+00 H+OH+M=H2O+M 3.800E+22 -2.00 0.000E+00 H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ !************** FORMATION AND CONSUMPTION OF HO2****************** ! COBOS ET AL., J. PHYS. CHEM. 89:342 (1985) FOR KINF ! MICHAEL, ET AL., J. PHYS. CHEM. A, 106:5297 (2002) FOR K0 !****************************************************************************** ! MAIN BATH GAS IS N2 (COMMENT THIS REACTION OTHERWISE) ! ! 3.16 BAULCH 94 H+O2(+M)=HO2(+M) 1.475E+12 0.60 0.00E+00 LOW/6.366E+20 -1.72 5.248E+02/ TROE/0.8 1E-30 1E+30/ H2/2.0/ H2O/11./ O2/0.78/ CO/1.9/ CO2/3.8/ !****************************************************************************** ! MAIN BATH GAS IS AR OR HE (COMMENT THIS REACTION OTHERWISE) ! ! 3.16 BAULCH 94 !H+O2(+M)=HO2(+M) 1.475E+12 0.60 0.00E+00 ! LOW/9.042E+19 -1.50 4.922E+02/ ! TROE/0.5 1E-30 1E+30/ ! H2/3.0/ H2O/16/ O2/1.1/ CO/2.7/ CO2/5.4/ ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] ! 2 TSANG AND HAMPSON 86 HO2+H=H2+O2 1.66E+13 0.00 0.823E+03 ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) [MODIFIED] ! 2 TSANG AND HAMPSON 86 HO2+H=OH+OH 7.079E+13 0.00 2.95E+02 ! BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) ! 3.16 BAULCH 92 HO2+O=O2+OH 0.325E+14 0.00 0.00E+00 ! KEYSER, J. PHYS. CHEM. 92:1193 (1988) ! 3.16 BAULCH 92 HO2+OH=H2O+O2 2.890E+13 0.00 -4.970E+02 ! ***************FORMATION AND CONSUMPTION OF H2O2****************** ! HIPPLER ET AL., J. CHEM. PHYS. 93:1755 (1990) ! USE 5. ONLY 1 SET OF HIGH TEMPERATURE MEASUREMENTS. ! EXTRAPOLATION TO HIGHER TEMPS. HO2+HO2=H2O2+O2 4.200E+14 0.00 1.1982E+04 ! DUPLICATE !HO2+HO2=H2O2+O2 1.300E+11 0.00 -1.6293E+3 ! DUPLICATE ! BROUWER ET AL., J. CHEM. PHYS. 86:6171 (1987) FOR KINF ! WARNATZ, J. IN COMBUSTION CHEMISTRY (1984) FOR K0 ! 3.16 BAULCH 92 H2O2(+M)=OH+OH(+M) 2.951E+14 0.00 4.843E+04 ! 2 WARNATZ 84 LOW/1.202E+17 0.00 4.55E+04/ TROE/0.5 1E-30 1E+30/ H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) H2O2+H=H2O+OH 0.241E+14 0.00 0.397E+04 ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) H2O2+H=HO2+H2 0.482E+14 0.00 0.795E+04 ! TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! 3 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) H2O2+O=OH+HO2 9.550E+06 2.00 3.970E+03 ! HIPPLER AND TROE, J. CHEM. PHYS. LETT. 192:333 (1992) ! 1.26 ATKIN 2004 H2O2+OH=HO2+H2O 1.000E+12 0.00 0.000 ! DUPLICATE ! USE 5 - BIG DEVIATION FROM BAULCH 92 AT HIGHER TEMPS. !H2O2+OH=HO2+H2O 5.800E+14 0.00 9.557E+03 ! DUPLICATE !************** CO/HCO REACTIONS ***************** ! TROE, 15TH SYMPOSIUM ! 2.5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CO+O(+M)=CO2(+M) 1.80E+10 0.00 2384. ! FIT OF WESTMORELAND, AICHE J., 1986, REL. TO N2 - TIM ADJUSTED FROM MTA'S ! RATE CONSTANT, WHICH WAS REL TO AR. LOW/1.55E+24 -2.79 4191./ H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 2 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CO+O2=CO2+O 0.253E+13 0.00 0.477E+05 ! THIS RATE CONSTANT IS MODIFIED PER AN UPDATED VALUE FOR HO2+HO2=H2O2+OH ! USE 5. THIS IS STILL A FACTOR OF 5 HIGHER THAN RECENT CALCS BY YOU ET AL. CO+HO2=CO2+OH 3.01E+13 0.00 2.30E+04 ! THIS STUDY (2004) BY MATCHING LITERATURE EXPERIMENT RESULTS ! 3.16 BAULCH 92 CO+OH=CO2+H 2.229E+05 1.89 -1158.7 ! THIS STUDY (2004) BY MATCHING LITERATURE EXPERIMENT RESULTS ! 3.16 BAULCH 94 HCO+M=H+CO+M 4.7485E+11 0.659 1.4874E+04 H2/2.5/ H2O/6/ CO/1.9/ CO2/3.8/ ! TIMONEN ET AL., JPC, 92:651 (1988) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) HCO+O2=CO+HO2 0.758E+13 0.00 0.410E+03 ! TIMONEN ET AL., JPC, 91:692 (1987) ! 2 BAULCH 92 HCO+H=CO+H2 0.723E+14 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 2 BAULCH 92 HCO+O=CO+OH 0.302E+14 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 3 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) HCO+OH=CO+H2O 0.302E+14 0.00 0.000E+00 ! ALL REACTIONS FROM TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 3 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) HCO + O = CO2 + H 3.000E+13 0.00 0.000E+00 ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0.000E+00 ! 2 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) HCO + CH3 = CO + CH4 1.200E+14 0.00 0.000E+00 ! USE 10 BECAUSE THIS VALUE IS VERY DIFFERENT FROM YEE HCO + HCO = H2 + CO + CO 3.000E+12 0.00 0.000E+00 ! GLARBORG ET AL., COMBUST FLAME, 132:629 (2003) ! 2 BAULCH 92 HCO + HCO = CH2O + CO 3.0E+13 0.00 0.00 !************************** CH2O REACTIONS ************************ ! FRIEDRICHS ET AL., IJCK, 36:157 (2004) ! 3.16 BAULCH 94 CH2O + M = HCO + H + M 3.3E+39 -6.3 9.99E+04 H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ CH2O + M = CO + H2 + M 3.1E+45 -8.0 9.751E+04 H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ ! IRDAM ET AL., IJCK, 25:285 (1993) ! 2 BAULCH 94 CH2O + H = HCO + H2 5.74E+07 1.9 2.7486E+03 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 2 BAULCH 92 CH2O + O = HCO + OH 1.810E+13 0.00 3.080E+03 !TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 10 BAULCH 92 CH2O + OH = HCO + H2O 3.430E+09 1.18 -4.470E+02 !HIDAKA ET AL. COMBUST FLAME 92:365 (1993) ! 3.16 BAULCH 92. CH2O + O2 = HCO + HO2 1.23E+6 3.00 52000. !EITENEER ET AL, JPC A. 102:5196 (1998) ! 3.16 BAULCH 92. CH2O + HO2 = HCO + H2O2 4.11E+4 2.5 10210. !FISCHER ET AL. IJCK, 32:713 (2000) ! USE 2 - DIFFERENT FROM BAULCH 94 BY AT LEAST FACTOR OF 2. CH2O+CH3 = HCO+CH4 3.636E-06 5.42 9.980E+02 !************************** CH4 REACTIONS****************************** ! SLAGLE ET AL., JPC, 91:4375 (1987) ! 1.58 BAULCH 92. CH3 + O = CH2O + H 8.430E+13 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 3.16 BAULCH 92. CH3 + O2 = CH3O + O 1.990E+18 -1.57 2.923E+04 !SCIRE ET AL. IJCK, 33:75 (2001) ! USE 10. VERY DIFFERENT FROM BAULCH CH3 + O2 = CH2O + OH 3.74E+11 0.0 14640. ! JIM SCIRE (PH.D. THESIS, 2002)ONLY FOR 1000 K ! CH3 + HO2 = CH3O + OH 1.48E+13 0.00 0.00 !ZHU AND LIN (2001, J.PHYS.CHEM.A 105) !CH3 + HO2 = CH3O + OH 6.14244E+10 0.76 -2325 !1000-3000K !CH3 + HO2 = CH3O + OH 1.78853E+14 -0.24 -361.67 !300-1000K ! THIS STUDY (2004) BY MODIFING ZHU & LIN'S TO MATCH JIM'S VALUE AT 1000K ! 3 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3 + HO2 = CH3O + OH 2.41E+10 0.76 -2325 ! WALTER ET AL. 23RD SYMP. (INT.) COMBUST. P107 (1990) ! USE 2 BASED ON BAULCH 1994. !GRI MECH 1.2 ! 3.2 BAULCH 92. CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 LOW / 2.477E+33 -4.760 2440.00/ TROE/ 0.7830 74.00 2941.00 6964.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ ! SCHATZ ET AL., JPC, 88:221 (1984) ! 1.58 BAULCH 92. CLOSE TO BAULCH VALUE. CH4 + H = CH3 + H2 5.470E+07 1.97 1.121E+04 ! KLEMM ET AL. 18TH SYMP. (INT) COMBUST. P785 (1981) ! 2 BAULCH 92. CH4 + O = CH3 + OH 3.150E+12 0.50 10290.0 ! FELDER AND MADRONICH, CST, 50:135 (1986) ! 1.41 BAULCH 92. CH4 + OH = CH3 + H2O 5.720E+06 1.96 2.639E+03 ! SCIRE ET AL. IJCK, 33:75 (2001) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3 + HO2 = CH4 + O2 3.16E+12 0.00 0.00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH4 + HO2 = CH3 + H2O2 1.810E+11 0.00 1.858E+04 !************************** CH3OH/CH2OH REACTIONS ********************** ! CRIBB ET AL. COMBUST FLAME, 88:186 (1992) ! USE 5. SOME DISCREPANCY IN THE LITERATURE. CH2OH + M = CH2O + H + M 1.0E+14 0.0 25.1E+3 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + H = CH2O + H2 6.000E+12 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + H = CH3 + OH 9.635E+13 0.00 0.000E+00 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + O = CH2O + OH 4.200E+13 0.00 0.000E+00 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + OH = CH2O + H2O 2.400E+13 0.00 0.000E+00 ! GROTHEER ET AL., JPC, 92:4028 (1988) ! USED IN NORTON AND DRYER, IJCK, 22:219 (1990) ! HOWEVER, THEY ONLY USED THE HIGH TEMPERATURE PORTION OF THE FIT. THE HIGH ! TEMPERATURE PORTION ALONE IS 75% OF THE TOTAL AT 700K, 92.8% AT 1000 K ! USE 5. NON ARRHENIUS BEHAVIOUR. CH2OH + O2 = CH2O + HO2 2.410E+14 0.00 5.017E+03 ! DUP ! CH2OH + O2 = CH2O + HO2 1.510E+15 -1.00 0.000E+00 ! DUP ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + HO2 = CH2O + H2O2 1.200E+13 0.00 0.000E+00 ! THIS STUDY (2004) BY KEEPING THE BRANCHING RATIO IF USING FRIEDRICHS ET AL. (2004) BELOW ! USE 5 - RATE QUITE DIFFERENT FROM TSANG. CH2OH + HCO = CH3OH + CO 1.000E+13 0.00 0.000E+0 ! FRIEDRICHS ET AL. (IJCK, 2004, 36, 157) ! USE 5 - RATE QUITE DIFFERENT FROM TSANG. CH2OH + HCO = CH2O + CH2O 1.500E+13 0.00 0.000E+00 !******* ETHYLENE GLYCOL FORMATION **************** ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) 2CH2OH = CH3OH + CH2O 3.000E+12 0.00 0.000E+00 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 2 TSANG, JPC REF. DATA, 16:471 (1987) CH2OH + CH3O = CH3OH + CH2O 2.400E+13 0.00 0.000E+00 !********* CH3O REACTIONS ************* ! PAGE ET AL., JPC, 93:4404 (1989) ! USE 2. REASONABLE AGREEMENT WITH BAULCH ET AL 92. CH3O + M = CH2O + H + M 8.300E+17 -1.20 1.550E+04 !MC LIN ! WANTUCK ET AL., JPC, 91:4653 (1987) ! USE 5 DOBE ET AL. SHOW TEMPERATURE DEPENDANCE OF THIS RATE. CH3O + H = CH3 + OH 3.200E+13 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + O = CH2O + OH 6.000E+12 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + OH = CH2O + H2O 1.800E+13 0.00 0.000E+00 ! WANTUCK ET AL., JPC, 91:4653 (1987) ! 10 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + O2 = CH2O + HO2 9.033E+13 0.00 1.198E+04 ! DUP !CH3O + O2 = CH2O + HO2 2.200E+10 0.00 1.748E+03 ! DUP ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 10 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + HO2 = CH2O + H2O2 3.000E+11 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + CO = CH3 + CO2 1.600E+13 0.00 1.180E+04 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 3 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) CH3O + HCO = CH3OH + CO 9.000E+13 0.00 0.000E+00 ! TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) ! 5 TSANG AND HAMPSON, JPC REF. DATA, 15:1087 (1986) 2CH3O = CH3OH + CH2O 6.000E+13 0.00 0.000E+00 !********* CH3OH REACTIONS *********** ! GRI-3.0 (1999) OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 ! UP TO A FACTOR OF 2 DIFFERENT FROM RECENT THEORY CALCULATIONS OF JASPER ET AL. ! USE 2 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/ H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 ! QUITE DIFFERENT FROM RECENT THEORY CALCULATIONS OF JASPER ET AL. ! USE 5 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/ H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 ! USE 3 TSANG, JPC REF. DATA, 16:471 (1987) - FACTOR GIVEN FOR HIGH !PRESSURE LIMIT. 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/ ! WARNATZ, IN GARDINER, JR. COMBUSTION CHEMISTRY (1984) ! NO UNCERTAINTY GIVEN IN NIST. USE 5 CH3OH + H = CH2OH + H2 3.200E+13 0.00 6.095E+03 CH3OH + H = CH3O + H2 8.000E+12 0.00 6.095E+03 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 5 TSANG, JPC REF. DATA, 16:471 (1987) CH3OH + O = CH2OH + OH 3.880E+05 2.50 3.080E+03 ! BOTT AND COHEN, IJCK, 23:1075 (1991) {356} ! NO UNCERTAINTY GIVEN IN NIST. USE 5 CH3OH + OH = CH3O + H2O 1.000E+06 2.10 4.967E+02 CH3OH + OH = CH2OH + H2O 7.100E+06 1.80 -5.960E+02 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 10 TSANG, JPC REF. DATA, 16:471 (1987) CH3OH + O2 = CH2OH + HO2 2.050E+13 0.00 4.490E+04 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 10 TSANG, JPC REF. DATA, 16:471 (1987) CH3OH + HCO = CH2OH + CH2O 9.635E+03 2.90 1.311E+04 ! CATHONNET ET AL., J. CHIM. PHYS., 79:475 (1982) ! 10 TSANG, JPC REF. DATA, 16:471 (1987) CH3OH + HO2 = CH2OH + H2O2 3.980E+13 0.00 1.940E+04 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 3 TSANG, JPC REF. DATA, 16:471 (1987) CH3OH + CH3 = CH2OH + CH4 3.190E+01 3.17 7.172E+03 ! TSANG, JPC REF. DATA, 16:471 (1987) ! 10 TSANG, JPC REF. DATA, 16:471 (1987) CH3O + CH3OH = CH3OH + CH2OH 3.000E+11 0.00 4.060E+03 END THERMO 300.000 1000.000 5000.000 AR 120186AR 1 G 300.000 5000.000 1000.0 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 H 8/12/99 THERMH 1O 0 0 0G 300.000 5000.000 1000.000 01 2.50104422E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54747466E+04-4.65341317E-01 2.50104422E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54747466E+04-4.65341317E-01 4 H2 121286H 2 G 0300.00 5000.00 1000.00 1 0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2 -0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3 -0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4 O 120186O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 O2 121386O 2 G 0300.00 5000.00 1000.00 1 0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2 -0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3 0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4 OH 8/12/99 THERMH 1O 1 0 0G 300.000 5000.000 1357.000 01 2.62599754E+00 1.31992406E-03-3.59724670E-07 4.25630800E-11-1.82048016E-15 2 4.12085374E+03 7.10667307E+00 3.43586219E+00 2.02235804E-04-1.13546412E-07 3 2.42445149E-10-7.43651031E-14 3.74321252E+03 2.45014127E+00 4 H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2 -0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4 N2 121286N 2 G 0300.00 5000.00 1000.00 1 0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2 -0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3 0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4 CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 HCO 121286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 0.03557271E+02 0.03345573E-01-0.01335006E-04 0.02470573E-08-0.01713851E-12 2 0.03916324E+05 0.05552299E+02 0.02898330E+02 0.06199147E-01-0.09623084E-04 3 0.01089825E-06-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 0.04453623E+02 0.03140169E-01-0.01278411E-04 0.02393997E-08-0.01669033E-12 2 -0.04896696E+06-0.09553959E+01 0.02275725E+02 0.09922072E-01-0.01040911E-03 3 0.06866687E-07-0.02117280E-10-0.04837314E+06 0.01018849E+03 4 CH3 121286C 1H 3 G 0300.00 5000.00 1000.00 1 0.02844052E+02 0.06137974E-01-0.02230345E-04 0.03785161E-08-0.02452159E-12 2 0.01643781E+06 0.05452697E+02 0.02430443E+02 0.01112410E+00-0.01680220E-03 3 0.01621829E-06-0.05864953E-10 0.01642378E+06 0.06789794E+02 4 CH4 121286C 1H 4 G 0300.00 5000.00 1000.00 1 0.01683479E+02 0.01023724E+00-0.03875129E-04 0.06785585E-08-0.04503423E-12 2 -0.01008079E+06 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 0.03049708E-06-0.01223931E-09-0.09825229E+05 0.01372219E+03 4 HO2 8/12/99 THERMH 1O 2 0 0G 300.000 5000.000 1390.000 01 4.10547423E+00 2.38452835E-03-8.06347989E-07 1.24191723E-10-7.16400108E-15 2 3.98127689E+02 3.12515836E+00 3.18310656E+00 3.66767950E-03-9.32385122E-07 3 -3.25852919E-10 1.51139912E-13 8.09181013E+02 8.39371099E+00 4 H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2 -0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3 -0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4 CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 0.02995606E+02 0.06681321E-01-0.02628955E-04 0.04737153E-08-0.03212517E-12 2 -0.01532037E+06 0.06912572E+02 0.01652731E+02 0.01263144E+00-0.01888168E-03 3 0.02050031E-06-0.08413237E-10-0.01486540E+06 0.01378482E+03 4 CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 0.03770800E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 0.01278325E+04 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 -0.07377636E-07 0.02075611E-10 0.09786011E+04 0.01315218E+03 4 C2H4 121286C 2H 4 G 0300.00 5000.00 1000.00 1 0.03528419E+02 0.01148518E+00-0.04418385E-04 0.07844601E-08-0.05266848E-12 2 0.04428289E+05 0.02230389E+02-0.08614880E+01 0.02796163E+00-0.03388677E-03 3 0.02785152E-06-0.09737879E-10 0.05573046E+05 0.02421149E+03 4 C2H2 121386C 2H 2 G 0300.00 5000.00 1000.00 1 0.04436770E+02 0.05376039E-01-0.01912817E-04 0.03286379E-08-0.02156710E-12 2 0.02566766E+06-0.02800338E+02 0.02013562E+02 0.01519045E+00-0.01616319E-03 3 0.09078992E-07-0.01912746E-10 0.02612444E+06 0.08805378E+02 4 C2H3 12787C 2H 3 G 0300.00 5000.00 1000.00 1 0.05933468E+02 0.04017746E-01-0.03966740E-05-0.01441267E-08 0.02378644E-12 2 0.03185435E+06-0.08530313E+02 0.02459276E+02 0.07371476E-01 0.02109873E-04 3 -0.01321642E-07-0.01184784E-10 0.03335225E+06 0.01155620E+03 4 CH3OH 121686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 -0.02615791E+06 0.02378196E+02 0.02660115E+02 0.07341508E-01 0.07170051E-04 3 -0.08793194E-07 0.02390570E-10-0.02535348E+06 0.01123263E+03 4 CH2OH 120186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 0.06327520E+02 0.03608271E-01-0.03201547E-05-0.01938750E-08 0.03509705E-12 2 -0.04474509E+05-0.08329366E+02 0.02862628E+02 0.01001527E+00-0.05285436E-05 3 -0.05138540E-07 0.02246041E-10-0.03349679E+05 0.01039794E+03 4 CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 0.06038817E+02 0.05804840E-01-0.01920954E-04 0.02794485E-08-0.01458868E-12 2 -0.08583402E+05-0.07657581E+02 0.02974971E+02 0.01211871E+00-0.02345046E-04 3 -0.06466685E-07 0.03905649E-10-0.07632637E+05 0.08673553E+02 4 C3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1000.00 1 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3 -3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4 C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1000.00 1 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3 -3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4 C3H6 5/27/97 THERMC 3H 6 0 0G 300.000 5000.000 1388.000 11 8.01595958E+00 1.37023634E-02-4.66249733E-06 7.21254402E-10-4.17370126E-14 2 -1.87821271E+03-2.00160668E+01 3.94615444E-01 2.89107662E-02-1.54886808E-05 3 3.88814209E-09-3.37890352E-13 1.06688164E+03 2.19003736E+01 4 C3H7 120186C 3H 7 G 0300.00 5000.00 1000.00 1 0.08063369E+02 0.01574488E+00-0.05182392E-04 0.07477245E-08-0.03854422E-12 2 0.05313871E+05-0.02192647E+03 0.01713300E+02 0.02542616E+00 0.01580808E-04 3 -0.01821286E-06 0.08827710E-10 0.07535809E+05 0.01297901E+03 4 C7H16 P10/95C 7H 16 0 0G 300.000 5000.000 1391.000 1 2.22148969E+01 3.47675750E-02-1.18407129E-05 1.83298478E-09-1.06130266E-13 2 -3.42760081E+04-9.23040196E+01-1.26836187E+00 8.54355820E-02-5.25346786E-05 3 1.62945721E-08-2.02394925E-12-2.56586565E+04 3.53732912E+01 4 C7H15 2/10/95 C 7H 15 0 0G 300.000 5000.000 1391.000 1 2.17940709E+01 3.26280243E-02-1.11138244E-05 1.72067148E-09-9.96366999E-14 2 -9.20938221E+03-8.64954311E+01-4.99570406E-01 8.08826467E-02-5.00532754E-05 3 1.56549308E-08-1.96616227E-12-1.04590223E+03 3.46564011E+01 4 C7H15O2 7/23/98 C 7H 15O 2 G 300.000 5000.000 1 2.49023689E+01 3.50716920E-02-1.20440306E-05 1.87464822E-09-1.08947791E-13 2 -2.82976050E+04-9.73923542E+01 2.37499334E+00 8.34651906E-02-5.13897320E-05 3 1.64217662E-08-2.19505216E-12-1.99237961E+04 2.53067342E+01 4 C7H14OOH 7/23/98 C 7H 15O 2 G 300.000 5000.000 1 2.70028807E+01 3.22272216E-02-1.09366516E-05 1.68977918E-09-9.77321946E-14 2 -2.27229231E+04-1.06332170E+02 2.49875186E+00 8.32443344E-02-4.85933986E-05 3 1.28927950E-08-1.09878385E-12-1.36530733E+04 2.73754005E+01 4 O2C7H14OOH 7/23/98 C 7H 15O 4 G 300.000 5000.000 1 3.23937788E+01 3.33911097E-02-1.15672104E-05 1.81146023E-09-1.05739941E-13 2 -4.36321048E+04-1.32597311E+02 3.84933185E+00 9.45955097E-02-5.94934121E-05 3 1.78836457E-08-2.00618696E-12-3.32051631E+04 2.25912030E+01 4 C7KET 2/10/95 C 7H 14O 3 G 300.000 5000.000 1382.000 1 2.80512936E+01 3.27356029E-02-1.14107044E-05 1.79404506E-09-1.05002142E-13 2 -5.89640173E+04-1.11392338E+02 4.19023030E+00 8.43118237E-02-5.44315814E-05 3 1.85837721E-08-2.72768938E-12-5.00570382E+04 1.85783455E+01 4 C5H11CO 2/29/96 C 6H 11O 1 G 300.000 5000.000 1 1.94783812E+01 2.50466029E-02-8.54861346E-06 1.32557944E-09-7.68503296E-14 2 -2.07923937E+04-7.21995578E+01 2.14479069E+00 6.17863563E-02-3.74134690E-05 3 1.13283795E-08-1.36917698E-12-1.43451172E+04 2.23128045E+01 4 C7H14 1/ 1/95 THERMC 7H 14 0 0G 300.000 5000.000 1392.00 1 2.10164030E+01 3.15214597E-02-1.08073947E-05 1.68040191E-09-9.75892313E-14 2 -2.12117050E+04-8.63818785E+01-1.33081497E+00 8.21082352E-02-5.49123303E-05 3 1.94284948E-08-2.88886541E-12-1.32021384E+04 3.43549746E+01 4 C8H18 7/27/95 THERMC 8H 18 0 0G 300.000 5000.000 1396.00 1 2.71373590E+01 3.79004890E-02-1.29437358E-05 2.00760372E-09-1.16400580E-13 2 -4.07958177E+04-1.23277495E+02-4.20868893E+00 1.11440581E-01-7.91346582E-05 3 2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 4 C8H17 C 8H 17O 0 G 0300.00 5000.00 1000.00 1 1.65781000E+01 4.79568000E-02-1.58330000E-05 2.45887000E-09-1.47904000E-13 2 -1.13886000E+04-5.77977000E+01-2.45792000E+00 1.00416000E-01-5.52412000E-05 3 8.18171000E-10 7.48841000E-12-6.56307000E+03 3.95814000E+01 4 C8H17O2 C 8H 17O 2 G 0300.00 5000.00 1000.00 1 2.61790E+01 4.02621E-02 -1.21840E-05 1.77416E-09 -1.01822E-13 2 -3.13354E+04 -1.06205E+02 -1.33130E+00 1.07392E-01 -5.66082E-05 3 -2.14473E-09 8.62014E-12 -2.33465E+04 3.80377E+01 4 C8H16OOH C 8H 17O 2 G 0300.00 5000.00 1000.00 1 2.59673E+01 3.94986E-02 -1.17491E-05 1.69063E-09 -9.62759E-14 2 -2.86414E+04 -1.02359E+02 4.63771E+00 7.70682E-02 5.46587E-06 3 -6.02176E-08 2.84759E-11 -2.20723E+04 1.22966E+01 4 O2C8H16OOH C 8H 17O 4 G 0300.00 5000.00 1000.00 1 3.12917E+01 3.92720E-02 -1.14955E-05 1.63072E-09 -9.17048E-14 2 -4.28382E+04 -1.25286E+02 7.66149E-01 1.15621E-01 -6.49312E-05 3 3.70399E-10 8.77610E-12 -3.41337E+04 3.41493E+01 4 C8KET C 8H 16O 3 G 0300.00 5000.00 1000.00 1 2.34007E+01 4.58018E-02 -1.53548E-05 2.41072E-09 -1.46115E-13 2 -5.82798E+04 -8.43852E+01 -1.22819E+00 1.10258E-01 -6.32868E-05 3 2.95991E-09 7.38667E-12 -5.15453E+04 4.31889E+01 4 C6H13CO C 7H 13O 1 G 0300.00 5000.00 1000.00 1 1.94783812E+01 2.50466029E-02-8.54861346E-06 1.32557944E-09-7.68503296E-14 2 -2.07923937E+04-7.21995578E+01 2.14479069E+00 6.17863563E-02-3.74134690E-05 3 1.13283795E-08-1.36917698E-12-1.43451172E+04 2.23128045E+01 4 C8H16 7/27/95 THERMC 8H 16 0 0G 300.000 5000.000 1394.00 1 2.56756746E+01 3.41801998E-02-1.16002952E-05 1.79195478E-09-1.03613002E-13 2 -2.62458324E+04-1.13928273E+02-2.79610447E+00 1.00836172E-01-7.12250651E-05 3 2.60659824E-08-3.90031814E-12-1.64002496E+04 3.88854068E+01 4 C2H5 12387C 2H 5 G 0300.00 5000.00 1000.00 1 0.07190480E+02 0.06484077E-01-0.06428065E-05-0.02347879E-08 0.03880877E-12 2 0.01067455E+06-0.01478089E+03 0.02690702E+02 0.08719133E-01 0.04419839E-04 3 0.09338703E-08-0.03927773E-10 0.01287040E+06 0.01213820E+03 4 C7H8 5/19/93 THERMC 7H 8 0 0G 300.000 5000.000 1389.000 11 1.63091542E+01 2.25331612E-02-7.84281827E-06 1.23200630E-09-7.20675043E-14 2 -2.75804095E+03-6.66759774E+01-4.08982289E+00 6.86477374E-02-4.74716566E-05 3 1.67001205E-08-2.39578007E-12 4.49937542E+03 4.34582591E+01 4 C6H5CH2 T08/90C 7H 7 0 0G 200.000 6000.000 1000. 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 -0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 4 C6H5CHO 2/25/94 THERMC 7H 6O 1 0G 300.000 5000.000 1382.000 11 1.75038056E+01 1.87911370E-02-6.51897523E-06 1.02244104E-09-5.97629759E-14 2 -1.31835944E+04-6.88975598E+01-2.70517666E+00 6.46821582E-02-4.57286415E-05 3 1.60322213E-08-2.23734122E-12-6.07344750E+03 4.00414090E+01 4 C6H5OH 5/ 2/91 THERM C 6H 6O 1 0G 300.000 5000.000 1397.000 11 1.71524986E+01 1.60438540E-02-5.46325607E-06 8.46545276E-10-4.90760276E-14 2 -1.94633414E+04-6.96841718E+01-4.48630945E+00 7.22845991E-02-6.19803619E-05 3 2.67795393E-08-4.60013317E-12-1.26013373E+04 4.43727892E+01 4 C6H6 5/2/91 THERMC 6H 6 0 0G 300.000 5000.000 1390.000 01 1.38672847E+01 1.74152368E-02-6.08383755E-06 9.58140923E-10-5.61503296E-14 2 2.59989001E+03-5.68524653E+01-5.18689051E+00 6.30511006E-02-4.82874623E-05 3 1.89015490E-08-3.01017276E-12 9.09950343E+03 4.50744831E+01 4 C6H5 PHENYL RAD T04/02C 6H 5 0 0G 200.000 6000.000 1000. 1 1.08444762E+01 1.73212473E-02-6.29233249E-06 1.02369961E-09-6.16216828E-14 2 3.55598475E+04-3.53735134E+01 2.10306633E-01 2.04745507E-02 5.89743006E-05 3 -1.01534255E-07 4.47105660E-11 3.95468722E+04 2.52910455E+01 4 C6H5CO 2/25/94 THERMC 7H 5O 1 0G 300.000 5000.000 1382.000 11 1.77196103E+01 1.59990428E-02-5.54532150E-06 8.69582681E-10-5.08335220E-14 2 4.57408086E+03-6.82553109E+01-1.93001550E+00 6.18799970E-02-4.60916515E-05 3 1.70133701E-08-2.49869948E-12 1.13352170E+04 3.71779131E+01 4 C6H5O 4/26/ 0HADAD C 6H 5O 1 0G 300.000 5000.000 1401.000 01 1.59513173E+01 1.52837431E-02-5.26838909E-06 8.22485253E-10-4.79122756E-14 2 -1.56782534E+03-6.22003421E+01-4.56101748E+00 6.98936182E-02-6.18066353E-05 3 2.76045454E-08-4.89409696E-12 4.83671356E+03 4.55069524E+01 4 C5H5 5/ 2/91 THERMC 5H 5 0 0G 300.000 5000.000 1403.000 01 1.35569720E+01 1.22914133E-02-4.25209533E-06 6.65536380E-10-3.88428452E-14 2 2.21734660E+04-5.31109915E+01-5.44117341E+00 6.32470657E-02-5.71657025E-05 3 2.57052547E-08-4.55247216E-12 2.80395761E+04 4.64652136E+01 4 C5H4O 3/27/95 XIAN C 5H 4O 1 0G 300.000 5000.000 1397.000 01 1.43779472E+01 1.19184228E-02-4.19444268E-06 6.63874349E-10-3.90411169E-14 2 -3.12321247E+03-5.61146171E+01-4.15438982E+00 6.11975086E-02-5.52982224E-05 3 2.49740399E-08-4.46438553E-12 2.68411141E+03 4.12432368E+01 4 C4H5 5/ 6/91 THERMC 4H 5 0 0G 300.000 5000.000 1404.000 1 1.15652616E+01 1.06404457E-02-3.59727110E-06 5.54155444E-10-3.19775833E-14 2 3.71172540E+04-3.68561710E+01-4.44602469E-01 4.37466778E-02-3.92100238E-05 3 1.80553180E-08-3.30215917E-12 4.07702054E+04 2.58307446E+01 4 C5H4OH 5/ 2/91 C 5H 5O 1 0G 300.000 5000.000 1409.000 11 1.64571358E+01 1.14589263E-02-3.86643522E-06 5.95873719E-10-3.44277590E-14 2 9.37609019E+02-6.38874692E+01-5.73477597E+00 7.32209786E-02-6.98649600E-05 3 3.24462652E-08-5.84437946E-12 7.50649045E+03 5.15348696E+01 4 C2H2 121386C 2H 2 G 0300.00 5000.00 1000.00 1 0.04436770E+02 0.05376039E-01-0.01912817E-04 0.03286379E-08-0.02156710E-12 2 0.02566766E+06-0.02800338E+02 0.02013562E+02 0.01519045E+00-0.01616319E-03 3 0.09078992E-07-0.01912746E-10 0.02612444E+06 0.08805378E+02 4 CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 0.06038817E+02 0.05804840E-01-0.01920954E-04 0.02794485E-08-0.01458868E-12 2 -0.08583402E+05-0.07657581E+02 0.02974971E+02 0.01211871E+00-0.02345046E-04 3 -0.06466685E-07 0.03905649E-10-0.07632637E+05 0.08673553E+02 4 HCCO 32387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 ch2hco 110393o 1h 3c 2 g 0300.00 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 0.01073857e+00 0.01891492e-04 3 -0.07158583e-07 0.02867385e-10 0.01521477e+05 0.09558290e+02 4 ch3hco 120186c 2o 1h 4 g 0300.00 5000.00 1000.00 1 0.05868650e+02 0.01079424e+00-0.03645530e-04 0.05412912e-08-0.02896844e-12 2 -0.02264569e+06-0.06012946e+02 0.02505695e+02 0.01336991e+00 0.04671953e-04 3 -0.01128140e-06 0.04263566e-10-0.02124589e+06 0.01335089e+03 4 c2h5oh bur94c 2h 6o 1 0g 300.000 5000.000 1000.000 1 0.65624365e+01 0.15204222e-01-0.53896795e-05 0.86225011e-09-0.51289787e-13 2 -0.31525621e+05-0.94730202e+01 0.48586957e+01-0.37401726e-02 0.69555378e-04 3 -0.88654796e-07 0.35168835e-10-0.29996132e+05 0.48018545e+01 4 ch3choh mar96c 2h 5o 1 0g 300.000 5000.000 1524.000 1 7.95432747e+00 1.05008170e-02-3.50631590e-06 5.36174608e-10-3.07978459e-14 2 -8.62199768e+03-1.90411129e+01 2.10026806e+00 1.92626679e-02-5.17437436e-06 3 -1.96190582e-09 9.36397060e-13-6.12873036e+03 1.40909302e+01 4 ch3ch2o mar96c 2h 5o 1 g 0300.00 5000.00 1405.00 1 8.31182392e+00 1.03426319e-02-3.39186089e-06 5.12212617e-10-2.91601713e-14 2 -6.13097954e+03-2.13985581e+01-2.71296378e-01 2.98839812e-02-1.97090548e-05 3 6.37339893e-09-7.77965054e-13-3.16397196e+03 2.47706003e+01 4 hoc2h4o2 c 2h 5o 3 0g 300.000 5000. 1395.00 1 9.22339915e+00 1.41346358e-02-4.75283025e-06 7.28795964e-10-4.18969629e-14 2 -2.35984031e+04-1.53847386e+01 3.58811609e+00 2.99414161e-02-2.35156549e-05 3 1.12635525e-08-2.28663686e-12-2.17409435e+04 1.42166729e+01 4 NO O 1N 1 G 300.000 5000.00 1000.00 1 0.32454358E+01 0.12691380E-02-0.50158900E-06 0.91692827E-10-0.62754189E-14 2 0.98008403E+04 0.64172876E+01 0.33765410E+01 0.12530630E-02-0.33027500E-05 3 0.52178102E-08-0.24462619E-11 0.98179610E+04 0.58295920E+01 4 N2O O 1N 2 G 300.00 5000.00 1000.00 1 0.47189756E+01 0.28737129E-02-0.11974960E-05 0.22505510E-09-0.15753369E-13 2 0.81658134E+04-0.16572370E+01 0.25430570E+01 0.94921933E-02-0.97927750E-05 3 0.62638441E-08-0.19018251E-11 0.87651020E+04 0.95112240E+01 4 NO2 O 2N 1 G 300.00 5000.00 1000.00 1 0.46828567E+01 0.24624290E-02-0.10422590E-05 0.19769020E-09-0.13917170E-13 2 0.22612930E+04 0.98861065E+00 0.26706000E+01 0.78384997E-02-0.80638638E-05 3 0.61617138E-08-0.23201499E-11 0.28962900E+04 0.11612070E+02 4 HNO H 1O 1N 1 G 300.00 5000.00 1000.00 1 0.36151443E+01 0.32124850E-02-0.12603369E-05 0.22672970E-09-0.15362360E-13 2 0.10661912E+05 0.48102532E+01 0.27844020E+01 0.66096461E-02-0.93002227E-05 3 0.94379802E-08-0.37531458E-11 0.10918780E+05 0.90356290E+01 4 HNNO H 1O 1N 2 G 300.00 5000.00 1500.00 1 0.69912193E+01 0.18759700E-02-0.21245840E-06-0.67104720E-10 0.12305080E-13 2 0.24975664E+05-0.11235238E+02 0.22382980E+01 0.13592000E-01-0.11798730E-04 3 0.53929710E-08-0.10108590E-11 0.26602590E+05 0.14136790E+02 4 HNO2 H 1O 2N 1 G 300.00 5000.00 1500.00 1 0.64796284E+01 0.19952740E-02-0.17403870E-06-0.96958720E-10 0.17014800E-13 2 -0.99992694E+04-0.10672845E+02 0.19348380E+01 0.10100360E-01-0.49646160E-05 3 0.87011200E-09-0.23241350E-14-0.81054840E+04 0.14732500E+02 4 HONO H 1O 2N 1 G 300.00 5000.00 1000.00 1 0.54868897E+01 0.42180650E-02-0.16491430E-05 0.29718770E-09-0.20211480E-13 2 -0.11268648E+05-0.29969854E+01 0.22904130E+01 0.14099220E-01-0.13678720E-04 3 0.74987800E-08-0.18769050E-11-0.10431950E+05 0.13280770E+02 4 HONO2 H 1O 3N 1 G 300.00 5000.00 1500.00 1 0.97561328E+01 0.19009480E-02-0.32400200E-06-0.39766390E-10 0.11003340E-13 2 -0.19422415E+05-0.26900123E+02 0.78776680E+00 0.23823290E-01-0.22059640E-04 3 0.10340480E-07-0.19728570E-11-0.16304420E+05 0.21089640E+02 4 N2H2 H 2N 2 G 300.00 5000.00 1000.00 1 0.33711899E+01 0.60399680E-02-0.23038530E-05 0.40627890E-09-0.27131440E-13 2 0.24181709E+05 0.49805576E+01 0.16179994E+01 0.13063122E-01-0.17157110E-04 3 0.16056079E-07-0.60936380E-11 0.24675260E+05 0.13794670E+02 4 NH3 H 3N 1 G 300.00 5000.00 1000.00 1 0.24618945E+01 0.60591665E-02-0.20049761E-05 0.31360031E-09-0.19383170E-13 2 -0.64932648E+04 0.74721504E+01 0.22043510E+01 0.10114760E-01-0.14652650E-04 3 0.14472350E-07-0.53285089E-11-0.65254890E+04 0.81271400E+01 4 N2H4 H 4N 2 G 300.00 5000.00 1000.00 1 0.49773221E+01 0.95955190E-02-0.35476390E-05 0.61242990E-09-0.40297950E-13 2 0.93412198E+04-0.29630207E+01 0.64426060E-01 0.27497300E-01-0.28994510E-04 3 0.17452400E-07-0.44222820E-11 0.10451920E+05 0.21277890E+02 4 HCN C 1H 1N 1 G 300.00 5000.00 1000.00 1 0.36500779E+01 0.34609979E-02-0.12742790E-05 0.22176549E-09-0.14771770E-13 2 0.14983910E+05 0.23932142E+01 0.24904620E+01 0.86112795E-02-0.10310340E-04 3 0.74814981E-08-0.22291090E-11 0.15208340E+05 0.79049800E+01 4 HOCN C 1H 1O 1N 1G 300.00 5000.00 1000.00 1 0.56456083E+01 0.22982061E-02-0.21626290E-06-0.12148010E-09 0.22386361E-13 2 -0.31781102E+04-0.35902779E+01 0.36282920E+01 0.56641842E-02-0.11702060E-06 3 -0.23486380E-08 0.80164022E-12-0.24759250E+04 0.74768230E+01 4 HNCO C 1H 1O 1N 1G 300.00 5000.00 1000.00 1 0.62118639E+01 0.22971369E-02-0.22161279E-06-0.12220440E-09 0.22724059E-13 2 -0.14770725E+05-0.80166165E+01 0.36940590E+01 0.66572353E-02-0.50544681E-07 3 -0.34734109E-08 0.13605690E-11-0.13919760E+05 0.57127390E+01 4 HCNO C 1H 1O 1N 1G 300.00 5000.00 1000.00 1 0.66924121E+01 0.23683603E-02-0.23715100E-06-0.12755030E-09 0.24071370E-13 2 0.16947362E+05-0.12454353E+02 0.31848580E+01 0.97523164E-02-0.12802030E-05 3 -0.61631038E-08 0.32262749E-11 0.17979070E+05 0.61238420E+01 4 CH3NO C 1H 3O 1N 1G 300.00 5000.00 1500.00 1 0.88205547E+01 0.37062330E-02-0.28947410E-06-0.18979100E-09 0.32375440E-13 2 0.53628560E+04-0.22132253E+02 0.21099550E+01 0.15178220E-01-0.70717890E-05 3 0.15106110E-08-0.16042040E-12 0.82936120E+04 0.15697020E+02 4 CH3ONO C 1H 3O 2N 1G 300.00 5000.00 1500.00 1 0.11361273E+02 0.41593490E-02-0.41456700E-06-0.16951400E-09 0.30287320E-13 2 -0.12814795E+05-0.35454229E+02 0.14903450E+01 0.26454330E-01-0.21123320E-04 3 0.94143990E-08-0.18112050E-11-0.91257820E+04 0.18137660E+02 4 CH3NO2 C 1H 3O 2N 1G 300.00 5000.00 1382.00 1 0.75040706E+01 0.95212194E-02-0.32776056E-05 0.50867859E-09-0.29445537E-13 2 -0.12159139E+05-0.11508877E+02-0.37077508E+00 0.28370279E-01-0.20833962E-04 3 0.80898067E-08-0.13052108E-11-0.94568154E+04 0.30645915E+02 4 CH3ONO2 C 1H 3O 3N 1G 300.00 5000.00 1500.00 1 0.14361874E+02 0.41122430E-02-0.51130520E-06-0.14964360E-09 0.30121560E-13 2 -0.19724383E+05-0.51318346E+02 0.78033540E+00 0.34542040E-01-0.28223280E-04 3 0.12323240E-07-0.23021640E-11-0.14653460E+05 0.22457520E+02 4 CH3CN C 2H 3N 1 G 300.00 5000.00 1000.00 1 0.23924038E+01 0.15618873E-01-0.79120497E-05 0.19372333E-08-0.18611956E-12 2 0.84999380E+04 0.11145240E+02 0.25197531E+01 0.13567523E-01-0.25764077E-05 3 -0.30893967E-08 0.14288692E-11 0.85533762E+04 0.10920868E+02 4 N N 1 G 300.00 5000.00 1000.00 1 0.24502677E+01 0.10661460E-03-0.74653371E-07 0.18796520E-10-0.10259840E-14 2 0.56116025E+05 0.44487477E+01 0.25030710E+01-0.21800181E-04 0.54205291E-07 3 -0.56475599E-10 0.20999039E-13 0.56098890E+05 0.41675660E+01 4 NO3 O 3N 1 G 300.00 5000.00 1000.00 1 0.71203058E+01 0.32462280E-02-0.14316134E-05 0.27970530E-09-0.20130070E-13 2 0.58644812E+04-0.12137292E+02 0.12210763E+01 0.18787970E-01-0.13443212E-04 3 0.12746013E-08 0.13540601E-11 0.74731440E+04 0.18402020E+02 4 NH H 1N 1 G 300.00 5000.00 1000.00 1 0.27602510E+01 0.13753460E-02-0.44519140E-06 0.76927908E-10-0.50175919E-14 2 0.42078274E+05 0.58571860E+01 0.33397580E+01 0.12530090E-02-0.34916450E-05 3 0.42188120E-08-0.15576180E-11 0.41850470E+05 0.25071800E+01 4 NNH H 1N 2 G 300.00 5000.00 1000.00 1 0.44153407E+01 0.16143880E-02-0.16328940E-06-0.85598459E-10 0.16147911E-13 2 0.27880296E+05 0.90429711E+00 0.35013440E+01 0.20535861E-02 0.71704090E-06 3 0.49213478E-09-0.96711701E-12 0.28333470E+05 0.63918380E+01 4 NH2 H 2N 1 G 300.00 5000.00 1000.00 1 0.29613109E+01 0.29326989E-02-0.90636001E-06 0.16172570E-09-0.12042000E-13 2 0.21919763E+05 0.57778809E+01 0.34324930E+01 0.32995399E-02-0.66135999E-05 3 0.85909466E-08-0.35720461E-11 0.21772270E+05 0.30901100E+01 4 H2NO H 2O 1N 1 G 300.00 5000.00 1000.00 1 0.14967500E+01 0.88947200E-02-0.33083700E-05 0.40576000E-09 0.00000000E+00 2 0.72482520E+04 0.17586461E+02 0.26714100E+01 0.52982300E-02 0.36063700E-06 3 -0.84141700E-09 0.00000000E+00 0.69606290E+04 0.11649910E+02 4 N2H3 H 3N 2 G 300.00 5000.00 1000.00 1 0.44418410E+01 0.72142710E-02-0.24956840E-05 0.39205650E-09-0.22989500E-13 2 0.16642216E+05-0.42748630E+00 0.31742040E+01 0.47159070E-02 0.13348670E-04 3 -0.19196850E-07 0.74875640E-11 0.17272700E+05 0.75572240E+01 4 CN C 1N 1 G 300.00 5000.00 1000.00 1 0.37201175E+01 0.15183511E-03 0.19873811E-06-0.37983710E-10 0.13282300E-14 2 0.51116256E+05 0.28886103E+01 0.36632040E+01-0.11565289E-02 0.21634089E-05 3 0.18542080E-09-0.82146952E-12 0.51281170E+05 0.37390150E+01 4 NCO C 1O 1N 1 G 300.00 5000.00 1000.00 1 0.50120455E+01 0.26267730E-02-0.11082431E-05 0.20938599E-09-0.14603470E-13 2 0.17371855E+05-0.18300791E+01 0.28303200E+01 0.88714901E-02-0.89456362E-05 3 0.58769181E-08-0.19077340E-11 0.18005430E+05 0.94988320E+01 4 H2CN C 1H 2N 1 G 300.00 5000.00 1000.00 1 0.52097015E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2 0.27677110E+05-0.44444645E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3 -0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927490E+01 4 CH2CN C 2H 2N 1 G 300.00 5000.00 1000.00 1 0.46058148E+01 0.94485160E-02-0.47116329E-05 0.11389957E-08-0.10828942E-12 2 0.29171486E+05 0.10084394E+01 0.25296724E+01 0.18114138E-01-0.18960575E-04 3 0.11944583E-07-0.32544142E-11 0.29592293E+05 0.10993441E+02 4 END