!DATA FILE TO DESCRIBE Tin Tetrachloride (TTC; SnCl4) OXIDATION OR PYROLYSIS ! !v1.0_20050406 ! !This file is formatted for use with the CHEMKIN EQUIL software (versions 3.7b !and earlier; see www.reactiondesign.com for more information). !Valid temperature range of polynomial fits: 298 - 3000 K ! !All heats of formation are given in kcal/mol. Entropies are given in !cal/mol/K ! !USES: This file provides thermodynamic data suitable for modeling the gas-phase !oxidation of TTC from O2 (or air), including typical CVD pressures and !temperatures and with or without H2O. They may also be used to model the !thermal decomposition (pyrolysis) of TTC in the absence of O2. However, they do !not include species needed to model NOx formation. Effects of additives other !than H2O also cannot be described. ! !Note that in the case of tin-containing compounds, the species list does not !include compounds that are highly unlikely to form under typical (oxidizing) !deposition conditions. In particular, no compounds containing Sn-H bonds are !included. Oxidized tin compounds included here are ClSnO, Cl2SnO, !Cl3SnOO, SnO, SnO2, and various tin hydroxides, which capture the likely stable !compounds that may form as a result of oxidation as well as some of the !potential reactive intermediates. ! !All heats of formation are given in kcal/mol. Entropies are given in !cal/mol/K ! ELEMENTS H N O Cl Sn END SPECIES H2 O2 OH HOO H2O HOOH H O Cl Cl2 HCl SnCl4 SnCl3 SnCl2 SnCl ClSnO Cl2SnO Cl3SnOO ClSnOH SnCl(OH)2 SnCl(OH)3 ClSn(OH2)2 cyO(SnCl)O Cl2Sn-OH2 SnCl2(OH)2 SnCl2(H2O)OH Cl2Sn(OH2)2 cyCl2SnO2 SnCl3OH Cl3SnOOH Cl3Sn-OH2 Cl3Sn(OH2)2 SnCl4(H2O)2 Sn(OH)2 Sn(OH)3 Sn(OH)4 SnO SnO2 Sn N2 END THERMO SnCl 52404Cl 1Sn 1 0 0G 300.000 3000.000 1000.00 0 1 0.44374575E+01 0.82279695E-04-0.43688999E-07 0.10639408E-10-0.98239140E-15 2 0.71219544E+04 0.52573636E+01 0.38363965E+01 0.29022007E-02-0.51512067E-05 3 0.41701557E-08-0.12718410E-11 0.72298534E+04 0.80743926E+01 4 ! ! Comments for SnCl: ! ! delH(298.15 K) = 16.8 ! S^o(298.15 K) = 60.81 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! SnCl2 52404Cl 2Sn 1 0 0G 300.000 3000.000 1000.00 0 1 0.68554457E+01 0.18982090E-03-0.10086564E-06 0.24584427E-10-0.22722324E-14 2 -0.24859997E+05-0.22007197E+01 0.54741688E+01 0.66690371E-02-0.11834536E-04 3 0.95793849E-08-0.29213412E-11-0.24611991E+05 0.42732558E+01 4 ! ! Comments for SnCl2 SINGLET: ! ! delH(298.15 K) = -45.2 ! S^o(298.15 K) = 73.53 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! SnCl3 52404Cl 3Sn 1 0 0G 300.000 3000.000 1000.00 0 1 0.97374488E+01 0.34704988E-03-0.18607699E-06 0.45821128E-10-0.42843612E-14 2 -0.32764165E+05-0.13394997E+02 0.73202110E+01 0.11659565E-01-0.20632861E-04 3 0.16670796E-07-0.50777523E-11-0.32329140E+05-0.20597238E+01 4 ! ! Comments for SnCl3: ! ! delH(298.15 K) = -59.2 ! S^o(298.15 K) = 84.14 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! SnCl4 52404Cl 4Sn 1 0 0G 300.000 3000.000 1000.00 0 1 0.12573601E+02 0.56895586E-03-0.30865127E-06 0.77006809E-10-0.73048559E-14 2 -0.61442621E+05-0.27493431E+02 0.88460007E+01 0.17954952E-01-0.31643076E-04 3 0.25498269E-07-0.77525382E-11-0.60769480E+05-0.10000310E+02 4 ! ! Comments for SnCl4: ! ! delH(298.15 K) = -114.4 ! S^o(298.15 K) = 88.53 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! ClSnO 0Sn 1Cl 1O 1 G 298.150 3098.150 1098.15 1 0.63861922E+01 0.10600243E-02-0.71665668E-06 0.21564455E-09-0.24033275E-13 2 -0.40835644E+04 0.21587655E-01 0.48165269E+01 0.80601669E-02-0.12030406E-04 3 0.81476320E-08-0.20719333E-11-0.38161585E+04 0.73891420E+01 4 ! ! Comments for ClSnO: ! ! delH(298.15 K) = -4.2 ! S^o(298.15 K) = 73.0694 ! !Reference: I. M. B. Nielsen and M. D. Allendorf, unpublished data. ! !Obtained at the CCSD(T) level of theory using the (SDB)-cc-pVTZ basis set and including a basis set incompleteness correction computed at the MP2 level by extrapolation of (SDB)-cc-pVXZ (X = T,Q) energies. ! ! Cl2SnO 0Sn 1O 1Cl 2 G 298.000 3098.000 1098.00 1 0.89001224E+01 0.17997783E-02-0.11738295E-05 0.34444537E-09-0.37693030E-13 2 -0.27996338E+05-0.11444171E+02 0.64768240E+01 0.11982424E-01-0.16935093E-04 3 0.11037712E-07-0.27282332E-11-0.27545837E+05 0.10156093E+00 4 ! ! Comments for Cl2SnO: ! ! delH(298.15 K) = -50.1 ! S^o(298.15 K) = 79.3597 ! !Reference: I. M. B. Nielsen and M. D. Allendorf, unpublished data. ! !Obtained at the CCSD(T) level of theory using the (SDB)-cc-pVTZ basis set and including a basis set incompleteness correction computed at the MP2 level by extrapolation of (SDB)-cc-pVXZ (X = T,Q) energies. ! ! Cl3SnOO 0Sn 1Cl 3O 2 G 298.150 3098.150 1098.15 1 0.13910595E+02 0.33306023E-02-0.21348762E-05 0.61893255E-09-0.67140183E-13 2 -0.48117856E+05-0.30253101E+02 0.99753555E+01 0.19557720E-01-0.26885824E-04 3 0.17214558E-07-0.42025966E-11-0.47367704E+05-0.11419117E+02 4 ! ! Comments for Cl3SnOO: ! ! delH(298.15 K) = -86.9 ! S^o(298.15 K) = 98.3870 ! !Reference: I. M. B. Nielsen and M. D. Allendorf, unpublished data. ! !Obtained at the CCSD(T) level of theory using the (SDB)-cc-pVTZ basis set and including a basis set incompleteness correction computed at the MP2 level by extrapolation of (SDB)-cc-pVXZ (X = T,Q) energies. ! ClSnOH 22305H 1O 1Cl 1Sn 1G 300.000 3000.000 1000.00 0 1 0.79193712E+01 0.13089371E-02-0.24080746E-06-0.21240793E-10 0.80781445E-14 2 -0.38532223E+05-0.87931561E+01 0.39268173E+01 0.20284967E-01-0.34287699E-04 3 0.27114668E-07-0.80644154E-11-0.37848199E+05 0.98066658E+01 4 ! ! Comments for ClSnOH trans singlet: ! ! delH(298.15 K) = -71.6 ! S^o(298.15 K) = 73.37 ! !M.D. Allendorf, C.F. Melius, unpublished data ! SnCl(OH)2 22305H 2O 2Cl 1Sn 1G 300.000 3000.000 1000.00 0 1 0.11457254E+02 0.17450669E-02 0.28710030E-07-0.18056779E-09 0.30389415E-13 2 -0.60185147E+05-0.21835409E+02 0.63301986E+01 0.27091825E-01-0.46404782E-04 3 0.37154367E-07-0.11090755E-10-0.59363144E+05 0.17863344E+01 4 ! ! Comments for SnCl(OH)2: ! ! delH(298.15 K) = -112.7 ! S^o(298.15 K) = 86.26 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnCl(OH)3 22305H 3O 3Cl 1Sn 1G 300.000 3000.000 1000.00 0 1 0.13950005E+02 0.44630975E-02-0.10966903E-05 0.53151039E-10 0.10700190E-13 2 -0.10590935E+06-0.31192007E+02 0.51441877E+01 0.45152310E-01-0.71905392E-04 3 0.54826184E-07-0.15837027E-10-0.10436895E+06 0.10055815E+02 4 ! ! Comments for SnCl(OH)3: ! ! delH(298.15 K) = -201.5 ! S^o(298.15 K) = 95.06 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! ClSn(OH2)2 22305H 4O 2Cl 1Sn 1G 300.000 3000.000 1000.00 0 1 0.12432273E+02 0.54229567E-02-0.10337572E-05-0.68301739E-10 0.30379520E-13 2 -0.67745832E+05-0.20587774E+02 0.11696037E+02 0.11801568E-01-0.15218915E-04 3 0.12111124E-07-0.36062635E-11-0.67788044E+05-0.17938716E+02 4 ! ! Comments for ClSn(OH2)2: ! ! delH(298.15 K) = -127.0 ! S^o(298.15 K) = 100.43 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! cyO(SnCl)O 22305O 2Cl 1Sn 1 0G 300.000 3000.000 1000.00 0 1 0.86112505E+01 0.19944358E-02-0.11852761E-05 0.32595599E-09-0.34133983E-13 2 -0.17586760E+05-0.79471538E+01 0.68081211E+01 0.87916569E-02-0.11354442E-04 3 0.74851414E-08-0.20182455E-11-0.17185494E+05 0.90541733E+00 4 ! ! Comments for O(SnCl)O cyclic: ! ! delH(298.15 K) = -29.5 ! S^o(298.15 K) = 83.20 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Cl2Sn-OH2 22305H 2O 1Cl 2Sn 1G 300.000 3000.000 1000.00 0 1 0.10883246E+02 0.32245564E-02-0.82011855E-06 0.46731183E-10 0.70412567E-14 2 -0.65493816E+05-0.17737256E+02 0.86598442E+01 0.14963848E-01-0.23164383E-04 3 0.18410992E-07-0.55288445E-11-0.65175860E+05-0.76831507E+01 4 ! ! Comments for Cl2Sn-OH2: ! ! delH(298.15 K) = -123.5 ! S^o(298.15 K) = 88.88 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnCl2(OH)2 22305H 2O 2Cl 2Sn 1G 300.000 3000.000 1000.00 0 1 0.13443388E+02 0.32365554E-02-0.87726171E-06 0.73094582E-10 0.34378320E-14 2 -0.91606388E+05-0.28368525E+02 0.62310913E+01 0.36556682E-01-0.59156799E-04 3 0.45520974E-07-0.13272735E-10-0.90334378E+05 0.54416460E+01 4 ! ! Comments for SnCl2(OH)2: ! ! delH(298.15 K) = -173.5 ! S^o(298.15 K) = 95.49 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnCl2(H2O)OH 22305H 3O 2Cl 2Sn 1G 300.000 3000.000 1000.00 0 1 0.15647818E+02 0.26230700E-02 0.82267352E-07-0.29240539E-09 0.48781611E-13 2 -0.65715207E+05-0.35235256E+02 0.12130512E+02 0.23006458E-01-0.40853917E-04 3 0.34499024E-07-0.10672545E-10-0.65297792E+05-0.19770673E+02 4 ! ! Comments for SnCl2(H2O)OH: ! ! delH(298.15 K) = -121.2 ! S^o(298.15 K) = 106.88 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Cl2Sn(OH2)2 22305H 4O 2Cl 2Sn 1G 300.000 3000.000 1000.00 0 1 0.16540269E+02 0.37828892E-02-0.80148478E-08-0.36540000E-09 0.62984751E-13 2 -0.10386037E+06-0.42608812E+02 0.11584251E+02 0.32274605E-01-0.57199993E-04 3 0.48367482E-07-0.15013616E-10-0.10325411E+06-0.20744724E+02 4 ! ! Comments for Cl2Sn(OH2)2: ! ! delH(298.15 K) = -196.4 ! S^o(298.15 K) = 104.11 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! cyCl2SnO2 22305O 2Cl 2Sn 1 0G 300.000 3000.000 1000.00 0 1 0.11614983E+02 0.19936061E-02-0.11754891E-05 0.31940881E-09-0.33004563E-13 2 -0.27055307E+05-0.23906477E+02 0.55040192E+01 0.28882184E-01-0.47264008E-04 3 0.36274570E-07-0.10677260E-10-0.25885731E+05 0.51382587E+01 4 ! ! Comments for Cl2SnO2 singlet cyclic: ! ! delH(298.15 K) = -46.3 ! S^o(298.15 K) = 86.05 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnCl3OH 22305H 1O 1Cl 3Sn 1G 300.000 3000.000 1000.00 0 1 0.13008232E+02 0.19056447E-02-0.59430708E-06 0.75166809E-10-0.19156721E-14 2 -0.76858144E+05-0.26188269E+02 0.74776881E+01 0.27575934E-01-0.46022402E-04 3 0.36042662E-07-0.10681062E-10-0.75876092E+05-0.26024815E+00 4 ! ! Comments for SnCl3OH: ! ! delH(298.15 K) = -144.6 ! S^o(298.15 K) = 95.46 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Cl3SnOOH 22305H 1O 2Cl 3Sn 1G 300.000 3000.000 1000.00 0 1 0.15235377E+02 0.23087473E-02-0.83655554E-06 0.14218074E-09-0.89625446E-14 2 -0.65537254E+05-0.36205953E+02 0.99107755E+01 0.26749958E-01-0.43750624E-04 3 0.33945090E-07-0.10014413E-10-0.64578206E+05-0.11175361E+02 4 ! ! Comments for Cl3SnOOH: ! ! delH(298.15 K) = -120.8 ! S^o(298.15 K) = 101.44 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Cl3Sn-OH2 22305H 2O 1Cl 3Sn 1G 300.000 3000.000 1000.00 0 1 0.13971190E+02 0.30421499E-02-0.69759528E-06 0.11181162E-10 0.10870969E-13 2 -0.69538469E+05-0.28080696E+02 0.11348322E+02 0.16724577E-01-0.26665068E-04 3 0.21390317E-07-0.64603513E-11-0.69151530E+05-0.16169832E+02 4 ! ! Comments for Cl3Sn-OH2: ! ! delH(298.15 K) = -129.7 ! S^o(298.15 K) = 102.87 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Cl3Sn(OH2)2 22305H 4O 2Cl 3Sn 1G 300.000 3000.000 1000.00 0 1 0.18874637E+02 0.47126810E-02-0.57076251E-06-0.20555289E-09 0.45659764E-13 2 -0.10571940E+06-0.47286394E+02 0.16461144E+02 0.20203206E-01-0.33033159E-04 3 0.27901639E-07-0.86761668E-11-0.10551280E+06-0.37062509E+02 4 ! ! Comments for Cl3Sn(OH2)2: ! ! delH(298.15 K) = -198.7 ! S^o(298.15 K) = 120.84 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnCl4(H2O)2 22305H 4O 2Cl 4Sn 1G 300.000 3000.000 1000.00 0 1 0.23074285E+02 0.34926035E-02-0.14969185E-07-0.33003129E-09 0.56786599E-13 2 -0.13407526E+06-0.73507857E+02 0.12844620E+02 0.53564530E-01-0.91059171E-04 3 0.72461250E-07-0.21532555E-10-0.13241344E+06-0.26260088E+02 4 ! ! Comments for SnCl4(H2O)2 nosymm: ! ! delH(298.15 K) = -252.2 ! S^o(298.15 K) = 117.88 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Sn(OH)2 22305H 2O 2Sn 1 0G 300.000 3000.000 1000.00 0 1 0.10179188E+02 0.59344048E-03 0.23484787E-06-0.15121037E-09 0.21086700E-13 2 -0.53318201E+05-0.22825836E+02 0.11215969E+01 0.40435261E-01-0.66779398E-04 3 0.50582184E-07-0.14482291E-10-0.51626111E+05 0.20121799E+02 4 ! ! Comments for Sn(OH)2: ! ! delH(298.15 K) = -99.4 ! S^o(298.15 K) = 71.50 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Sn(OH)3 22305H 3O 3Sn 1 0G 300.000 3000.000 1000.00 0 1 0.12563668E+02 0.20865591E-02 0.35215642E-06-0.35425418E-09 0.54170714E-13 2 -0.72807929E+05-0.27924190E+02 0.57278160E+01 0.36433084E-01-0.63045588E-04 3 0.50745066E-07-0.15158078E-10-0.71745139E+05 0.34185030E+01 4 ! ! Comments for Sn(OH)3: ! ! delH(298.15 K) = -137.1 ! S^o(298.15 K) = 86.43 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! Sn(OH)4 22305H 4O 4Sn 1 0G 300.000 3000.000 1000.00 0 1 0.14702341E+02 0.53251128E-02-0.10977057E-05-0.26748246E-10 0.24204236E-13 2 -0.11953352E+06-0.36441100E+02 0.53454238E+01 0.48834582E-01-0.76717749E-04 3 0.58112597E-07-0.16647651E-10-0.11792513E+06 0.72829270E+01 4 ! ! Comments for Sn(OH)4: ! ! delH(298.15 K) = -228.2 ! S^o(298.15 K) = 93.11 ! ! M.D. Allendorf, C.F. Melius, unpublished data ! SnO2 071703Sn 1O 2 G 298.150 3098.150 1098.15 1 0.62798490E+01 0.19202975E-02-0.12171245E-05 0.34959208E-09-0.37636121E-13 2 0.27131252E+04-0.53201088E+01 0.37943841E+01 0.11740668E-01-0.15678894E-04 3 0.97651631E-08-0.23259547E-11 0.32127548E+04 0.66929339E+01 4 ! ! Comments for SnO2: ! ! delH(298.15 K) = 9.4 ! S^o(298.15 K) = 62.0315 ! !Reference: I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf "Ab initiopredictions for thermochemical parameters for tin-oxygen compounds," J.Phys. Chem. A., 107, 5122 (2003). ! SnO 071703Sn 1O 1 G 298.150 3098.150 1098.15 1 0.38858076E+01 0.93888630E-03-0.58194710E-06 0.16428772E-09-0.17448511E-13 2 0.30447969E+04 0.53847133E+01 0.27409257E+01 0.52335463E-02-0.66181433E-05 3 0.39319405E-08-0.89866737E-12 0.32887440E+04 0.10981136E+02 4 ! ! Comments for SnO: ! ! delH(298.15 K) = 8.5 ! S^o(298.15 K) = 55.4841 ! !Reference: I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf "Ab initiopredictions for thermochemical parameters for tin-oxygen compounds," J.Phys. Chem. A., 107, 5122 (2003). ! ! Sn 52404Sn 1 0 0 0G 300.000 3000.000 1000.00 0 1 0.25002636E+01 0.59111379E-16-0.57460282E-19 0.22686620E-22-0.30993637E-26 2 0.35482458E+05 0.70893628E+01 0.25002636E+01-0.21973164E-16 0.39421548E-19 3 -0.28492026E-22 0.68741088E-26 0.35482458E+05 0.70893628E+01 4 ! ! Comments for Sn TRIPLET: ! ! delH(298.15 K) = 72.0 ! S^o(298.15 K) = 42.39 ! !Publication of these data is anticipated in the near future. !Please reference them as follows: !Allendorf, M. D.; Melius, C. F.; submitted for publication to J. Phys. Chem. A, 2004. ! ! H 110203H 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.25461811E+05-0.46000672E+00 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.25461811E+05-0.46000672E+00 4 ! ! Comments for H 2s: ! ! delH(298.15 K) = 52.1 ! S^o(298.15 K) = 27.39 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! OH 110203H 1O 1 0 0G 300.000 4000.000 1000.00 0 1 0.29134841E+01 0.90524853E-03-0.16263449E-06-0.24605143E-11 0.23525731E-14 2 0.38182328E+04 0.47601723E+01 0.35712585E+01-0.42177554E-03 0.76837334E-06 3 -0.51450160E-09 0.25263549E-12 0.35915882E+04 0.11860574E+01 4 ! ! Comments for OH: ! ! delH(298.15 K) = 9.2 ! S^o(298.15 K) = 42.60 ! !Reference: Melius, C. F.; unpublished results. ! ! HOO 110203H 1O 2 0 0G 300.000 4000.000 1000.00 0 1 0.35284308E+01 0.32157656E-02-0.13123652E-05 0.25755227E-09-0.19701603E-13 2 0.56355046E+03 0.63528834E+01 0.34665987E+01 0.15117871E-02 0.44257758E-05 3 -0.58594655E-08 0.21249859E-11 0.66497516E+03 0.71177468E+01 4 ! ! Comments for HOO 2A": ! ! delH(298.15 K) = 3.6 ! S^o(298.15 K) = 54.58 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! H2 110203H 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.31896080E+01 0.27740389E-03 0.20118562E-06-0.88552371E-10 0.97193639E-14 2 -0.89069359E+03-0.24981142E+01 0.35893855E+01-0.62211460E-03 0.15289933E-05 3 -0.16447223E-08 0.73782262E-12-0.10398926E+04-0.46873674E+01 4 ! ! Comments for H2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 31.06 ! ! ! H2O 110203H 2O 1 0 0G 300.000 4000.000 1000.00 0 1 0.26334960E+01 0.30924888E-02-0.91926140E-06 0.12407051E-09-0.59725634E-14 2 -0.29880452E+05 0.77207339E+01 0.43090803E+01-0.28955226E-02 0.85302367E-05 3 -0.75132288E-08 0.24942557E-11-0.30302584E+05-0.66982081E+00 4 ! ! Comments for H2O: ! ! delH(298.15 K) = -57.8 ! S^o(298.15 K) = 46.37 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! HOOH 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.42481037E+01 0.42678084E-02-0.15274834E-05 0.26462419E-09-0.18049363E-13 2 -0.17773716E+05 0.26212778E+01 0.32989584E+01 0.81693450E-02-0.69788501E-05 3 0.32593293E-08-0.51377897E-12-0.17607747E+05 0.71275857E+01 4 ! ! Comments for HOOH: ! ! delH(298.15 K) = -32.5 ! S^o(298.15 K) = 55.87 ! !Reference: Melius, C. F.; unpublished data. ! !Note:Contains revised corrections for hindered rotors.This data may differ from published data. ! ! O 110203O 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.29165937E+05 0.40926673E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.29165937E+05 0.40926673E+01 4 ! ! Comments for O 3P: ! ! delH(298.15 K) = 59.4 ! S^o(298.15 K) = 36.44 ! ! O2 110203O 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.30715933E+01 0.16557108E-02-0.79202103E-06 0.17408653E-09-0.14457201E-13 2 -0.10002600E+04 0.65815300E+01 0.37508882E+01-0.23577033E-02 0.67528791E-05 3 -0.55926514E-08 0.15414997E-11-0.10573216E+04 0.36633473E+01 4 ! ! Comments for O2 3SIG-: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 48.85 ! HCl 122104H 1Cl 1 0 0G 300.000 3000.000 1000.00 0 1 0.27635017E+01 0.14507129E-02-0.49012747E-06 0.68635979E-10-0.24435937E-14 2 -0.11917380E+05 0.64209547E+01 0.35960159E+01-0.51377278E-03 0.52834001E-06 3 0.59510130E-09-0.41540490E-12-0.12156164E+05 0.20531541E+01 4 ! ! delH(298.15 K) = -22.06 ! S^o(298.15 K) = 44.54 ! !Reference: Melius, C. F.; unpublished data. ! ! Cl 122104Cl 1 0 0 0G 300.000 3000.000 1000.00 0 1 0.25002636E+01 0.59111379E-16-0.57460282E-19 0.22686620E-22-0.30993637E-26 2 0.13837890E+05 0.48605641E+01 0.25002636E+01-0.21973164E-16 0.39421548E-19 3 -0.28492026E-22 0.68741088E-26 0.13837890E+05 0.48605641E+01 4 ! ! Comments for CL 2P: ! ! delH(298.15 K) = 29.0 ! S^o(298.15 K) = 37.96 ! Cl2 122104Cl 2 0 0 0G 300.000 3000.000 1000.00 0 1 0.42731707E+01 0.32261999E-03-0.18757849E-06 0.50267983E-10-0.51261446E-14 2 -0.13240450E+04 0.22649829E+01 0.30117131E+01 0.59879471E-02-0.10068187E-04 3 0.78613337E-08-0.23394531E-11-0.10876159E+04 0.82336938E+01 4 ! ! Comments for CL2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 53.24 ! ! ! END REACTIONS END