! ! SIX-CHARACTER REFERENCE-DATE CODES ! ! ! Letters Reference Numbers ! __________________________________________________________________ ! ! g Glenn Research Center Month/year calculated ! ! j NIST-JANAF Thermochemical Month/year of table ! Tables. Chase,1998 ! ! tpis Thermodynamic Properties of Year of volume ! Individual Substances. Gurvich, ! 1978,1979,1982,1989,1991,1996 ! ! n TRC Thermodynamic Tables, NIST Month/year of table ! ! bar Barin:Thermochemical Data of Year of volume ! Pure Substances. Barin,1989 ! ! coda CODATA Key Values for Year of volume ! Thermodynamics. Cox,1989 ! ! srd Standard Reference Data Year of J.Phys.Chem.Ref. ! Data journal ! ! ! ! ORDER OF SPECIES ! ! ! 1) Gaseous products/reactants ! ! 2) Condensed products/reactants ! ! 3) Gaseous/condensed reactants only (starts with "Air") ! ! ! thermo 200.00 1000.00 6000.00 20000. 10/22/02 e- Ref-Species. Chase,1998 3/82. 3 g12/98 E 1.00 0.00 0.00 0.00 0.00 0.000548579903 0.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01 Ag Hf:Cox,1989. Moore,1971. Gordon,1999. 3 g10/97 AG 1.00 0.00 0.00 0.00 0.00 0 107.8682000 284900.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.352002370D+04 6.562819350D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -3.309926370D+05 9.820086420D+02 1.381179917D+00 6.170899990D-04-1.688114600D-07 2.008826848D-11-5.627285655D-16 2.726719171D+04 1.456862733D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -3.717441500D+08 2.758069172D+05-7.385982610D+01 9.606158720D-03-5.393935740D-07 1.358856730D-11-1.272610104D-16 -2.107724971D+06 6.628374570D+02 Ag+ Moore,1971. Gordon,1999. 3 g10/97 AG 1.00E -1.00 0.00 0.00 0.00 0 107.8676514 1022093.730 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.530 3.691132750D+06-4.316983000D+04 2.028445385D+02-4.658413740D-01 5.586200510D-04 -3.154880975D-07 6.578702060D-11 3.371574470D+05-1.142924427D+03 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.530 -5.327432350D+07 1.310710631D+05-1.098820208D+02 4.826002760D-02-1.093661557D-05 1.263835910D-09-5.852542535D-14 -7.439122510D+05 8.446266190D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.530 -2.119469170D+08 1.159621936D+05-2.220792532D+01 2.938747589D-03-1.822389545D-07 5.823925360D-12-7.455184012D-17 -8.068014150D+05 2.271702823D+02 Ag- Hotop,1985. Gordon,1999. 3 g10/97 AG 1.00E 1.00 0.00 0.00 0.00 0 107.8687486 153078.728 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.766565919D+04 5.869679800D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.766565919D+04 5.869679800D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.766565919D+04 5.869679800D+00 AL Hf:Cox,1989. Kaufman,1991b. Gordon,1999. 3 g12/97 AL 1.00 0.00 0.00 0.00 0.00 0 26.9815380 330000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 5.006608890D+03 1.861304407D+01 2.412531111D+00 1.987604647D-04-2.432362152D-07 1.538281506D-10-3.944375734D-14 3.887412680D+04 6.086585765D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 -2.920820938D+04 1.167751876D+02 2.356906505D+00 7.737231520D-05-1.529455262D-08 -9.971670260D-13 5.053278264D-16 3.823288650D+04 6.600920155D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6918.671 -5.040682320D+08 3.802322650D+05-1.082347159D+02 1.549444292D-02-1.070103856D-06 3.592110900D-11-4.696039394D-16 -2.901050501D+06 9.491883160D+02 AL+ Kaufman,1991b. Moore,1971. Gordon,1999. 3 g 1/98 AL 1.00E -1.00 0.00 0.00 0.00 0 26.9809894 913015.128 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.090644788D+05 3.791005780D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -4.181183250D+03-9.948557270D+00 2.548615878D+00-5.878760040D-05 3.132291294D-08 -7.748894630D-12 7.274447690D-16 1.091011485D+05 3.488667290D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -9.080958540D+08 5.509673040D+05-1.279244177D+02 1.510503026D-02-8.932051950D-07 2.719381070D-11-3.367986284D-16 -4.268693020D+06 1.141245444D+03 AL- Chase,1998 p65 6/83. EA:Hotop,1985. Gordon,1999. 3 g 3/97 AL 1.00E 1.00 0.00 0.00 0.00 0 26.9820866 281090.113 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6756.213 2.910801723D+04-3.836983750D+02 4.655142800D+00-6.045821840D-03 8.577259640D-06 -5.476260000D-09 1.322714061D-12 3.490616980D+04-5.957097700D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6756.213 6.339814320D+05-2.383438463D+03 5.469971130D+00-1.299840355D-03 2.888305470D-07 -3.253240510D-11 1.472436088D-15 4.780306540D+04-1.536906816D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6756.213 5.901212850D+06-2.296000877D+03 3.072774844D+00-6.894714790D-05 4.413313240D-09 -1.445353715D-13 1.905752608D-18 5.241871250D+04 1.451781383D+00 ALBr Gurvich,1996a pt1 p184 pt2 p148. 2 tpis96 AL 1.00BR 1.00 0.00 0.00 0.00 0 106.8855380 14325.015 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9571.115 8.176158640D+03-2.516942718D+02 5.403296330D+00-1.747212920D-03 2.077304770D-06 -1.261267579D-09 3.166335970D-13 1.635024429D+03-2.323594886D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9571.115 -6.103395600D+05 2.010066834D+03 1.769617961D+00 1.929888914D-03-6.641047830D-07 1.172854627D-10-7.178742760D-15 -1.217812867D+04 2.204450764D+01 ALBr2 Gurvich,1996a pt1 p186 pt2 p149. 2 tpis96 AL 1.00BR 2.00 0.00 0.00 0.00 0 186.7895380 -140662.125 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13397.875 3.199375870D+04-7.119178970D+02 9.478258110D+00-4.875531670D-03 5.516512990D-06 -3.340053040D-09 8.368476840D-13 -1.540591306D+04-1.742171366D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13397.875 -3.523782900D+05 4.671544170D+02 7.111908190D+00-5.551709200D-04 3.166301130D-07 -5.521028330D-11 3.176725950D-15 -2.265004078D+04-2.695610360D+00 ALBr3 Gurvich,1996a pt1 p188 pt2 p151. 2 tpis96 AL 1.00BR 3.00 0.00 0.00 0.00 0 266.6935380 -410476.664 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17943.336 4.718948840D+04-1.053853163D+03 1.350747168D+01-6.639869930D-03 7.269276830D-06 -4.278049490D-09 1.045573281D-12 -4.699440330D+04-3.667936780D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17943.336 -8.935527440D+04-2.678035134D+01 1.002063997D+01-8.458764400D-06 1.904243317D-09 -2.215195785D-13 1.038219389D-17 -5.249247640D+04-1.579666403D+01 ALC Gurvich,1996a pt1 p205 pt2 p165. 2 tpis96 AL 1.00C 1.00 0.00 0.00 0.00 0 38.9922380 682283.509 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9058.109 4.139921880D+04-5.858677890D+02 5.962445720D+00-2.006064322D-03 1.665566136D-06 -7.121649210D-10 1.271188744D-13 8.383436110D+04-8.002165050D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9058.109 1.937001487D+06-6.749117790D+03 1.347525643D+01-5.850802650D-03 1.926461091D-06 -2.585922351D-10 1.222659806D-14 1.225363649D+05-6.152244872D+01 ALC2 Gurvich,1996a pt1 p206 pt2 p166. 2 tpis96 AL 1.00C 2.00 0.00 0.00 0.00 0 51.0029380 675615.776 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12262.776 1.524087465D+04-2.649987059D+02 6.280414900D+00-1.786037647D-04 3.791907740D-06 -3.999450070D-09 1.299752388D-12 8.092763280D+04-6.247291862D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12262.776 1.466017895D+05-1.362764489D+03 8.457759150D+00-3.678901680D-04 7.903174500D-08 -8.880023720D-12 4.053633950D-16 8.705924230D+04-2.127956728D+01 ALCL Gurvich,1996a pt1 p168 pt2 p131. 2 tpis96 AL 1.00CL 1.00 0.00 0.00 0.00 0 62.4345380 -51007.443 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9323.112 2.380881392D+04-4.457159420D+02 5.992853990D+00-2.777300261D-03 3.101582418D-06 -1.815268376D-09 4.414662340D-13 -5.202736030D+03-7.383298016D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9323.112 -8.993461220D+05 2.765942061D+03 1.003500696D+00 2.267806833D-03-7.280541600D-07 1.182380673D-10-6.660498130D-15 -2.496164448D+04 2.616925480D+01 ALCL+ Chase,1998 p73. 2 j 6/76 AL 1.00CL 1.00E -1.00 0.00 0.00 0 62.4339894 861849.307 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9154.435 3.469955220D+04-5.479900030D+02 6.106011130D+00-2.674711519D-03 2.696426573D-06 -1.463885068D-09 3.358729060D-13 1.051719510D+05-7.816586372D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9154.435 -7.547240820D+05 1.251545253D+03 4.442424910D+00-9.786116430D-04 6.347511330D-07 -1.158320344D-10 6.870022460D-15 9.318332700D+04 4.047521108D+00 ALCL2 Gurvich,1996a pt1 p171 pt2 p132. 2 tpis96 AL 1.00CL 2.00 0.00 0.00 0.00 0 97.8875380 -240874.252 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12846.859 5.340545950D+04-9.678057980D+02 1.006252671D+01-5.539528450D-03 5.823420560D-06 -3.306542450D-09 7.831562100D-13 -2.607627110D+04-2.393364216D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12846.859 4.303453060D+05-1.552370585D+03 8.760657420D+00-9.467450060D-04 2.401844880D-07 -2.427836709D-11 8.390123470D-16 -2.145884709D+04-1.803641668D+01 ALCL3 Gurvich,1996a pt1 p173 pt2 p134. 2 tpis96 AL 1.00CL 3.00 0.00 0.00 0.00 0 133.3405380 -584678.863 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 7.750600970D+04-1.440779717D+03 1.401744141D+01-6.381631240D-03 5.871674720D-06 -2.908872278D-09 5.994050890D-13 -6.579343180D+04-4.494017799D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16400.803 -1.378630916D+05-5.579207290D+01 1.004190387D+01-1.682165339D-05 3.724664660D-09 -4.275526780D-13 1.982341329D-17 -7.343407470D+04-2.045130429D+01 ALF Gurvich,1996a pt1 p151 pt2 p116. 2 tpis96 AL 1.00F 1.00 0.00 0.00 0.00 0 45.9799412 -264060.446 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8892.107 3.020771686D+04-3.080986949D+02 3.886413140D+00 3.564343690D-03-5.858471280D-06 4.388109920D-09-1.256906273D-12 -3.117572862D+04 2.032567172D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8892.107 -7.111229050D+05 1.903013316D+03 2.191607179D+00 1.421471467D-03-4.179634770D-07 6.153804400D-11-2.945403999D-15 -4.540728960D+04 1.613163743D+01 ALF+ Chase,1998 p92. 2 j 6/76 AL 1.00F 1.00E -1.00 0.00 0.00 0 45.9793926 692233.561 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8812.687 3.643038120D+04-2.524634478D+02 3.105310486D+00 5.733270430D-03-8.839786990D-06 6.343579590D-09-1.645011685D-12 8.370237450D+04 6.764015580D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8812.687 1.505101126D+06-2.236668821D+03 3.098216724D+00 3.115413930D-03-1.168427068D-06 1.773587168D-10-9.665841380D-15 9.885083850D+04 5.991894590D+00 ALFCL Gurvich,1996a pt1 p182 pt2 p144. 2 tpis96 AL 1.00F 1.00CL 1.00 0.00 0.00 0 81.4329412 -436409.913 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12133.195 4.104779480D+04-5.769646420D+02 6.562642700D+00 4.106285840D-03-7.213921120D-06 5.486401450D-09-1.580656193D-12 -5.114828700D+04-6.041227053D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12133.195 6.970636350D+04-6.224485910D+02 7.573475410D+00-2.236155999D-04 2.382317949D-08 4.443785760D-12-5.486977850D-16 -5.100943200D+04-1.091164505D+01 ALFCL2 Gurvich,1996a pt1 p183 pt2 p146. 2 tpis96 AL 1.00F 1.00CL 2.00 0.00 0.00 0 116.8859412 -791395.404 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15738.260 6.955607340D+04-1.188857902D+03 1.156672590D+01 4.574959490D-04-3.407372830D-06 3.356822540D-09-1.085329228D-12 -9.162049260D+04-3.206065081D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15738.260 -1.720360526D+05-1.193340759D+02 1.008894431D+01-3.550993810D-05 7.830952610D-09 -8.961734230D-13 4.145330260D-17 -9.804185470D+04-2.127046859D+01 ALF2 Gurvich,1996a pt1 p153 pt2 p117. 2 tpis96 AL 1.00F 2.00 0.00 0.00 0.00 0 64.9783444 -631764.175 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11600.932 2.994951991D+04-2.194199915D+02 3.416748760D+00 1.272953936D-02-1.883312206D-05 1.330702256D-08-3.680118630D-12 -7.607537650D+04 8.759626916D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11600.932 -2.146896245D+05 3.096840150D+01 6.816399620D+00 1.820129379D-04-7.793677440D-08 1.472534201D-11-8.803695300D-16 -7.884002680D+04-7.915370474D+00 ALF2- Gurvich,1996a pt1 p154 pt2 p118. 2 tpis96 AL 1.00F 2.00E 1.00 0.00 0.00 0 64.9788930 -853230.685 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11331.815 1.233369037D+05-1.348195504D+03 8.611178050D+00 2.245141297D-04-2.424673201D-06 2.214132430D-09-6.602713960D-13 -9.708437460D+04-2.192617549D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11331.815 -1.590076965D+05-2.060486516D+02 7.155289380D+00-6.260167690D-05 1.391935746D-08 -1.603901265D-12 7.461508520D-17 -1.040479429D+05-1.122696648D+01 ALF2CL Gurvich,1996a pt1 p182 pt2 p145. 2 tpis96 AL 1.00F 2.00CL 1.00 0.00 0.00 0 100.4313444 -999128.145 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14827.517 5.677412090D+04-8.869829470D+02 8.752746550D+00 8.195791200D-03-1.380480934D-05 1.032703706D-08-2.948968416D-12 -1.177936778D+05-1.858347360D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14827.517 -2.115422988D+05-1.959188681D+02 1.014576850D+01-5.813219350D-05 1.281071982D-08 -1.465366277D-12 6.776002450D-17 -1.227153110D+05-2.359853398D+01 ALF3 Gurvich,1996a pt1 p157 pt2 p120. 2 tpis96 AL 1.00F 3.00 0.00 0.00 0.00 0 83.9767476 -1209276.938 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14043.722 4.410263520D+04-5.667495740D+02 5.833072850D+00 1.603535069D-02-2.413263602D-05 1.714106160D-08-4.747543200D-12 -1.443349991D+05-5.461613658D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14043.722 -2.493972160D+05-2.911202519D+02 1.021662932D+01-8.642985970D-05 1.905713108D-08 -2.181058411D-12 1.009055287D-16 -1.475694276D+05-2.703983244D+01 ALF4- Gurvich,1996a pt1 p159 pt2 p121. 2 tpis96 AL 1.00F 4.00E 1.00 0.00 0.00 0 102.9756994 -1951600.806 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16786.835 2.312010037D+05-3.235376780D+03 2.017865547D+01-9.108193500D-03 6.679552630D-06 -2.606075106D-09 4.110060510D-13 -2.211784563D+05-8.677268282D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16786.835 -3.217411610D+05-2.612097043D+02 1.319792654D+01-8.010135410D-05 1.786204421D-08 -2.062751964D-12 9.612581770D-17 -2.381577915D+05-4.231634322D+01 ALH Gurvich,1996a pt1 p139 pt2 p106. 2 tpis96 AL 1.00H 1.00 0.00 0.00 0.00 0 27.9894780 249250.804 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8668.104 -3.759114030D+04 5.089002230D+02 1.128086896D+00 3.988660910D-03-2.150790303D-07 -2.176790819D-09 1.020805902D-12 2.644431827D+04 1.650021856D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8668.104 6.802018430D+06-2.178416933D+04 3.032713047D+01-1.503343597D-02 4.492142360D-06 -6.178450370D-10 3.115205260D-14 1.658301221D+05-1.876766425D+02 ALHCL Gurvich,1996a pt1 p178 pt2 p138. 2 tpis96 AL 1.00H 1.00CL 1.00 0.00 0.00 0 63.4424780 10521.966 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10886.572 3.587169760D+04-5.916249990D+02 6.944542380D+00-2.511543148D-03 6.471332550D-06 -5.642277140D-09 1.715950436D-12 2.750930479D+03-9.903745880D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10886.572 -1.683915330D+05-8.862301790D+02 8.062379400D+00-9.200551470D-04 3.949817220D-07 -6.401086760D-11 3.578354100D-15 3.641504850D+03-1.800686894D+01 ALHCL2 Gurvich,1996a pt1 p179 pt2 p140. 2 tpis96 AL 1.00H 1.00CL 2.00 0.00 0.00 0 98.8954780 -351278.965 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13676.196 1.184828615D+05-2.054157118D+03 1.574696513D+01-1.476257296D-02 2.065336978D-05 -1.420198850D-08 3.826279860D-12 -3.434277460D+04-5.761184061D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13676.196 9.608063940D+04-1.485540161D+03 1.103592709D+01-3.956955200D-04 8.465843730D-08 -9.483336520D-12 4.319033530D-16 -3.669216390D+04-3.236862171D+01 ALHF Gurvich,1996a pt1 p164 pt2 p125. 2 tpis96 AL 1.00H 1.00F 1.00 0.00 0.00 0 46.9878812 -182614.484 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10572.121 -9.289545100D+03 1.335515868D+02 2.772448680D+00 6.751415030D-03-4.133846140D-06 5.865704070D-10 2.276158011D-13 -2.384685845D+04 1.228752581D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10572.121 7.342169250D+05-3.462164130D+03 1.039714588D+01-1.750737965D-03 4.615687860D-07 -5.390414740D-11 2.340478515D-15 -2.965279722D+03-3.713172313D+01 ALHFCL Gurvich,1996a pt1 p184 pt2 p147. 2 tpis96 AL 1.00H 1.00F 1.00CL 1.00 0.00 0 82.4408812 -555244.524 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12532.636 1.290373237D+05-2.142099873D+03 1.485434420D+01-1.140326930D-02 1.564521768D-05 -1.067574855D-08 2.857255247D-12 -5.818303070D+04-5.483424986D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12532.636 4.068987130D+04-1.502129854D+03 1.105214126D+01-4.031587730D-04 8.645252220D-08 -9.700659520D-12 4.423629510D-16 -6.129888110D+04-3.403564016D+01 ALHF2 Gurvich,1996a pt1 p166 pt2 p127. 2 tpis96 AL 1.00H 1.00F 2.00 0.00 0.00 0 65.9862844 -765299.182 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12299.975 1.050181431D+05-1.398654202D+03 9.166334840D+00 3.867286870D-03-4.830841090D-06 3.099287181D-09-8.440702990D-13 -8.659048800D+04-2.557299683D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12299.975 -4.419947300D+03-1.612826324D+03 1.113336052D+01-4.351812660D-04 9.344396160D-08 -1.049431425D-11 4.788333980D-16 -8.606916190D+04-3.676383785D+01 ALH2 Gurvich,1996a pt1 p142 pt2 p107. 2 tpis96 AL 1.00H 2.00 0.00 0.00 0.00 0 28.9974180 276774.934 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10090.834 1.455182996D+04-2.153768996D+02 5.144370230D+00-3.965222030D-03 1.340900203D-05 -1.216744854D-08 3.743107130D-12 3.311037940D+04-3.608799711D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10090.834 1.432910601D+05-2.365907684D+03 9.085667190D+00-1.308536612D-03 4.777191360D-07 -7.324721890D-11 3.997900940D-15 4.485951850D+04-3.220814285D+01 ALH2CL Gurvich,1996a pt1 p179 pt2 p139. 2 tpis96 AL 1.00H 2.00CL 1.00 0.00 0.00 0 64.4504180 -106345.406 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11253.251 9.303828980D+04-1.328188016D+03 9.424763590D+00-3.277660590D-03 1.004231609D-05 -8.948123090D-09 2.708031665D-12 -7.647437930D+03-2.682512215D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11253.251 3.166929930D+05-3.094037914D+03 1.215872020D+01-8.248269590D-04 1.765027123D-07 -1.977372723D-11 9.006176280D-16 2.411845642D+03-4.718390855D+01 ALH2F Gurvich,1996a pt1 p165 pt2 p126. 2 tpis96 AL 1.00H 2.00F 1.00 0.00 0.00 0 47.9958212 -316655.854 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.801 8.906039290D+04-9.750803930D+02 5.870772320D+00 6.896663690D-03-4.045817280D-06 7.219318660D-10 7.329846740D-14 -3.425302600D+04-9.387539141D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.801 2.711514962D+05-3.169623480D+03 1.221401118D+01-8.465600260D-04 1.812341995D-07 -2.030947985D-11 9.251825820D-16 -2.259217746D+04-4.941337333D+01 ALH3 Gurvich,1996a pt1 p145 pt2 p109. 2 tpis96 AL 1.00H 3.00 0.00 0.00 0.00 0 30.0053580 128896.080 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10410.580 1.481207909D+04-2.836495340D+01 2.507597126D+00 7.315920510D-03 2.331766687D-06 -6.389209890D-09 2.456885069D-12 1.463189428D+04 8.313187700D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10410.580 5.885458550D+05-4.595785660D+03 1.320893344D+01-1.226849004D-03 2.626580824D-07 -2.943725869D-11 1.341177648D-15 3.991716950D+04-6.181829295D+01 ALI Gurvich,1996a pt1 p191 pt2 p153. 2 tpis96 AL 1.00I 1.00 0.00 0.00 0.00 0 153.8860080 67395.017 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9751.117 1.870854131D+03-1.543184003D+02 5.074391880D+00-1.120584830D-03 1.386302156D-06 -8.540782280D-10 2.180358492D-13 7.517443690D+03 6.688267622D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9751.117 4.752817920D+05-1.198028588D+03 5.433685360D+00-1.004479306D-04-1.005928846D-07 4.568173190D-11-3.960201360D-15 1.464627816D+04-3.141199746D+00 ALI2 Gurvich,1996a pt1 p193 pt2 p154. 2 tpis96 AL 1.00I 2.00 0.00 0.00 0.00 0 280.7904780 -33812.954 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13923.046 1.423413595D+04-4.646575690D+02 8.722674910D+00-3.560519290D-03 4.188682290D-06 -2.616026962D-09 6.720195510D-13 -3.846133330D+03-1.073076578D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13923.046 -3.355999020D+05 4.743347940D+02 7.106501390D+00-5.529965340D-04 3.161480314D-07 -5.515489160D-11 3.174155820D-15 -9.785488850D+03-5.602275944D-01 ALI3 Gurvich,1996a pt1 p195 pt2 p156. 2 tpis96 AL 1.00I 3.00 0.00 0.00 0.00 0 407.6949480 -191330.433 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19003.567 2.706032439D+04-7.559936810D+02 1.271396349D+01-5.466884090D-03 6.297618920D-06 -3.864209610D-09 9.774132440D-13 -2.220966921D+04-2.847883861D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19003.567 -6.357427470D+04-1.578772280D+01 1.001249733D+01-5.228673120D-06 1.196173520D-09 -1.409194490D-13 6.671276390D-18 -2.611455525D+04-1.247999813D+01 ALN Gurvich,1996a pt1 p204 pt2 p164. 2 tpis96 AL 1.00N 1.00 0.00 0.00 0.00 0 40.9882380 438829.011 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9265.111 2.716645079D+04-2.543491110D+02 3.538987720D+00 5.296256160D-03-9.845700610D-06 8.452209040D-09-2.592304568D-12 5.309994910D+04 5.399435220D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9265.111 3.821214220D+06-1.067776595D+04 1.449174222D+01-3.727227130D-03 7.922770960D-07 -8.086892210D-11 2.893539736D-15 1.205236340D+05-7.288585119D+01 ALO Gurvich,1996a pt1 p122 pt2 p96. 3 tpis96 AL 1.00O 1.00 0.00 0.00 0.00 0 42.9809380 67319.006 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8788.106 -7.683391100D+03 2.957969549D+02 4.808108440D-01 1.169224855D-02-1.595428871D-05 1.060766814D-08-2.647888708D-12 5.843672170D+03 2.160997839D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8788.106 1.565721161D+04 3.855741010D+03-5.926079780D+00 9.050960420D-03-2.930661549D-06 4.238529070D-10-2.280655341D-14 -1.331694655D+04 6.830663436D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8788.106 4.165661210D+07-3.768608760D+04 1.547867956D+01-9.568730340D-04 2.493109541D-08 6.688940290D-14-8.998673700D-18 2.957786517D+05-9.427715804D+01 ALO+ Chase,1998 p133. 2 j12/79 AL 1.00O 1.00E -1.00 0.00 0.00 0 42.9803894 992993.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9089.716 2.829178513D+04-4.179087100D+02 5.313299870D+00-1.410883046D-03 2.526524021D-06 -2.005474816D-09 5.762553550D-13 1.203648109D+05-3.410565930D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9089.716 2.710846446D+04-6.998653420D+02 5.787815840D+00-6.871895460D-04 2.075047303D-07 -2.655281004D-11 1.283129660D-15 1.218682226D+05-7.051035880D+00 ALO- Gurvich,1996a pt1 p125 pt2 p98. 2 g11/97 AL 1.00O 1.00E 1.00 0.00 0.00 0 42.9814866 -272921.782 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8744.718 2.078075267D+04 2.859351226D+00 1.901912370D+00 7.301045660D-03-9.139769870D-06 5.652983190D-09-1.396787103D-12 -3.359267730D+04 1.296339858D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8744.718 -6.971948290D+04-2.320553036D+02 4.672784330D+00-4.266447040D-05 1.632506336D-08 -1.727134051D-12 8.136840640D-17 -3.307718930D+04-2.155922595D+00 ALOCL Gurvich,1996a pt1 p176 pt2 p136. 2 tpis96 AL 1.00O 1.00CL 1.00 0.00 0.00 0 78.4339380 -301564.570 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11906.037 -5.144627790D+03-5.886297070D+01 4.452316930D+00 9.288235090D-03-1.246894823D-05 8.178073540D-09-2.130739934D-12 -3.759683650D+04 2.476862818D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11906.037 -1.258027706D+05-2.420565961D+02 7.681130020D+00-7.268741700D-05 1.611337534D-08 1.852889749D-12 8.607278220D-17 -3.754326050D+04-1.475818320D+01 ALOCL2 Gurvich,1996a pt1 p178 pt2 p137. 2 tpis96 AL 1.00O 1.00CL 2.00 0.00 0.00 0 113.8869380 -402308.669 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15752.494 6.902637130D+04-1.189297500D+03 1.161842739D+01 2.818279805D-04-3.145010615D-06 3.168380650D-09-1.032375462D-12 -4.483323070D+04-3.165475132D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15752.494 -1.707713922D+05-1.180013804D+02 1.008798517D+01-3.513858040D-05 7.751187030D-09 -8.872470600D-13 4.104815440D-17 -5.124944140D+04-2.059252960D+01 ALOF Gurvich,1996a pt1 p163 pt2 p123. 2 tpis96 AL 1.00O 1.00F 1.00 0.00 0.00 0 61.9793412 -572289.603 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11003.003 7.030578360D+03-1.154575430D+02 3.378823590D+00 1.283929158D-02-1.749748388D-05 1.162605473D-08-3.064218613D-12 -6.959381700D+04 5.994804586D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11003.003 -1.641020297D+05-3.277770290D+02 7.744519740D+00-9.788649440D-05 2.165743208D-08 -2.486541919D-12 1.153633944D-16 -6.974085090D+04-1.717253748D+01 ALOF2 Gurvich,1996a pt1 p164 pt2 p124. 2 tpis96 AL 1.00O 1.00F 2.00 0.00 0.00 0 80.9777444 -773649.771 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.387 4.756085290D+04-6.124318360D+02 6.050223660D+00 1.559291479D-02-2.366136797D-05 1.688366194D-08-4.690583100D-12 -9.171827490D+04-4.956258224D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14055.387 -2.496681413D+05-2.837821503D+02 1.021108125D+01-8.418303430D-05 1.855520828D-08 -2.122974022D-12 9.819319100D-17 -9.521804190D+04-2.522534812D+01 ALOF2- Chase,1998 p98 6/76. 2 g 2/01 AL 1.00O 1.00F 2.00E 1.00 0.00 0 80.9782930 -972289.619 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14076.981 1.540605112D+05-1.928054597D+03 1.255806423D+01-4.904035370D-04-2.341783347D-06 2.415138600D-09-7.471809250D-13 -1.091430174D+05-4.265821750D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14076.981 -2.389881459D+05-2.880143725D+02 1.021700240D+01-8.747062000D-05 1.944846334D-08 -2.241045051D-12 1.042591053D-16 -1.190576566D+05-2.600779629D+01 ALOH Gurvich,1996a pt1 p146 pt2 p110. 2 tpis96 AL 1.00O 1.00H 1.00 0.00 0.00 0 43.9888780 -192762.171 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10351.931 5.876493180D+04-9.449422690D+02 7.820599180D+00 5.858888470D-04-4.083666810D-06 4.587229340D-09-1.563936726D-12 -1.993283011D+04-2.065043885D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10351.931 7.882068110D+05-2.263671626D+03 7.823954880D+00 1.821171456D-04-8.263729320D-08 1.265414876D-11-6.875972530D-16 -1.039808093D+04-2.209032458D+01 ALOHCL Gurvich,1996a pt1 p180 pt2 p141. 2 tpis96 AL 1.00O 1.00H 1.00CL 1.00 0.00 0 79.4418780 -373785.740 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13918.918 1.636360341D+04-1.915959416D+02 4.711170470D+00 1.388068475D-02-1.999018454D-05 1.439647350D-08-4.033330450D-12 -4.568083720D+04 4.644207506D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13918.918 7.967115510D+05-2.843470502D+03 1.095559970D+01-1.099328162D-04-1.344506283D-08 4.415893770D-12-2.973546112D-16 -2.969861461D+04-3.296113996D+01 ALOHCL2 Gurvich,1996a pt1 p181 pt2 p143. 2 tpis96 AL 1.00O 1.00H 1.00CL 2.00 0.00 0 114.8948780 -725145.408 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17149.806 3.971929860D+04-7.751554960D+02 9.494051530D+00 1.074401359D-02-1.676464791D-05 1.259706368D-08-3.613177980D-12 -8.584796930D+04-1.993481642D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17149.806 7.385929760D+05-2.863204228D+03 1.397062327D+01-1.160311527D-04-1.208248796D-08 4.258327630D-12-2.900049181D-16 -7.293048000D+04-4.681834857D+01 ALOHF Gurvich,1996a pt1 p166 pt2 p128. 2 tpis96 AL 1.00O 1.00H 1.00F 1.00 0.00 0 62.9872812 -574211.575 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13315.081 -1.556003336D+03 2.886581999D+02 7.703793290D-01 2.450406329D-02-3.417811010D-05 2.388932902D-08-6.570480510D-12 -7.177222560D+04 2.453071801D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13315.081 7.557113130D+05-2.936702803D+03 1.102455104D+01-1.373078030D-04-7.432816160D-09 3.729981220D-12-2.657027781D-16 -5.340130900D+04-3.527397302D+01 ALOHF2 Gurvich,1996a pt1 p168 pt2 p130. 2 tpis96 AL 1.00O 1.00H 1.00F 2.00 0.00 0 81.9856844 -1141510.711 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15428.498 1.738263538D+04-1.307687299D+02 3.312381920D+00 2.784734099D-02-3.982363210D-05 2.809344456D-08-7.764574200D-12 -1.384133568D+05 1.004739945D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15428.498 6.530119920D+05-3.034017232D+03 1.409719788D+01-1.663681799D-04-1.011564183D-09 2.993805003D-12-2.315956955D-16 -1.223052213D+05-5.151210690D+01 ALO2 Gurvich,1996a pt1 p126 pt2 p99. 2 tpis96 AL 1.00O 2.00 0.00 0.00 0.00 0 58.9803380 -38657.871 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13361.629 4.338480450D+04-4.735292260D+02 6.001717670D+00 7.094420880D-03-1.129107996D-05 8.252691680D-09-2.327652976D-12 -3.826145800D+03-4.830022480D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13361.629 1.187216642D+05-8.335625400D+02 8.309301190D+00-3.538667220D-04 5.967069460D-08 4.014897700D-14-3.515702520D-16 -2.033107586D+03-1.715063884D+01 ALO2- Gurvich,1996a pt1 p128 pt2 p100. 2 tpis96 AL 1.00O 2.00E 1.00 0.00 0.00 0 58.9808866 -452572.223 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.677 1.178678641D+05-1.507186304D+03 9.524749750D+00-5.207989020D-04-1.586902345D-06 1.700455028D-09-5.301419770D-13 -4.825469270D+04-3.081215859D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10644.677 -1.872410758D+05-2.338853263D+02 7.676070020D+00-7.093570300D-05 1.576717569D-08 -1.816494162D-12 8.449707960D-17 -5.594640560D+04-1.773751567D+01 AL(OH)2 Gurvich,1996a pt1 p149 pt2 p113. 2 tpis96 AL 1.00O 2.00H 2.00 0.00 0.00 0 60.9962180 -507660.670 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14027.535 4.397316910D+03 1.327680339D+02 1.093947024D+00 3.054059173D-02-4.375943350D-05 3.174617430D-08-9.004259400D-12 -6.315437390D+04 2.101977655D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14027.535 1.669643735D+06-5.924738280D+03 1.549480264D+01-5.383488080D-04 5.413044530D-08 -1.196022328D-12-1.082001733D-16 -2.697525061D+04-6.617911543D+01 AL(OH)2CL Gurvich,1996a pt1 p181 pt2 p142. 2 tpis96 AL 1.00O 2.00H 2.00CL 1.00 0.00 0 96.4492180 -859056.724 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17222.037 2.477879709D+04-4.454577210D+02 5.928470200D+00 2.730162734D-02-4.041405370D-05 2.974210410D-08-8.477150600D-12 -1.033778030D+05-3.679940779D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17222.037 1.603911487D+06-5.767232240D+03 1.817772266D+01-3.691816150D-04 1.137918702D-08 4.083079400D-12-3.641323430D-16 -7.118699850D+04-7.757541774D+01 AL(OH)2F Gurvich,1996a pt1 p167 pt2 p129. 2 tpis96 AL 1.00O 2.00H 2.00F 1.00 0.00 0 79.9946212 -1069628.708 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16472.051 2.132812662D+04-1.932900224D+02 3.069174664D+00 3.555017330D-02-5.181158330D-05 3.753520280D-08-1.059220701D-11 -1.295797992D+05 1.001897011D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16472.051 1.559238236D+06-5.841273030D+03 1.823229919D+01-3.907805420D-04 1.610928938D-08 3.544784060D-12-3.393453880D-16 -9.623100890D+04-7.971351802D+01 AL(OH)3 Gurvich,1996a pt1 p150 pt2 p115. 2 tpis96 AL 1.00O 3.00H 3.00 0.00 0.00 0 78.0035580 -1012667.542 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17594.767 -1.402475452D+04 3.696073460D+02-2.979600650D-01 4.929859350D-02-6.981572280D-05 5.014801700D-08-1.412480165D-11 -1.255260760D+05 2.711490074D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17594.767 2.477063616D+06-8.968617250D+03 2.280320998D+01-8.320292250D-04 8.663494430D-08 -2.420287082D-12-1.331746442D-16 -7.015278640D+04-1.121899198D+02 ALS Gurvich,1996a pt1 p197 pt2 p158. 2 tpis96 AL 1.00S 1.00 0.00 0.00 0.00 0 59.0465380 232682.009 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9088.109 2.611742801D+04-3.470673890D+02 4.436204590D+00 3.340168210D-03-8.410199670D-06 8.508185110D-09-2.780868507D-12 2.863779062D+04 7.522705491D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9088.109 8.909844290D+06-2.507677454D+04 2.893456134D+01-9.839766820D-03 2.045319809D-06 -2.087970890D-10 8.152792520D-15 1.885761615D+05-1.786036457D+02 ALS2 Gurvich,1996a pt1 p198 pt2 p159. 2 tpis96 AL 1.00S 2.00 0.00 0.00 0.00 0 91.1115380 248535.279 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14428.779 4.252335410D+04-7.764603300D+02 9.801068960D+00-3.910680090D-03 3.875695970D-06 -2.082025593D-09 4.682935890D-13 3.167961540D+04-2.178097896D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14428.779 -6.852563540D+04-2.671667739D+01 7.520193860D+00-8.148565100D-06 1.811865152D-09 -2.086958125D-13 9.703246380D-18 2.758362737D+04-7.873490263D+00 AL2 Gurvich,1996a pt1 p118 pt2 p95. 2 tpis96 AL 2.00 0.00 0.00 0.00 0.00 0 53.9630760 501301.722 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10139.122 -5.281509650D+03-1.727374523D+01 4.604077010D+00-2.616467770D-04 6.302319970D-07 -3.290938590D-10 8.888365140D-14 5.900706390D+04 3.060188921D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10139.122 -2.320724102D+06 9.218707890D+03-9.446951870D+00 9.999920010D-03-3.154798085D-06 4.361544810D-10-2.241157240D-14 2.904589544D+03 9.960320745D+01 AL2Br6 Gurvich,1996a pt1 p190 pt2 p152. 2 tpis96 AL 2.00BR 6.00 0.00 0.00 0.00 0 533.3870760 -942422.811 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38217.189 6.483319700D+04-1.947687811D+03 2.886989822D+01-1.365825785D-02 1.557883731D-05 -9.486942000D-09 2.385519396D-12 -1.101526833D+05-1.025934782D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38217.189 -1.731829490D+05-4.342299780D+01 2.203414210D+01-1.421187503D-05 3.238631340D-09 -3.803879760D-13 1.796525455D-17 -1.202338355D+05-6.201054950D+01 AL2C2 Gurvich,1996a pt1 p206 pt2 p167. 2 tpis96 AL 2.00C 2.00 0.00 0.00 0.00 0 77.9844760 544978.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16165.001 1.110987147D+04-3.502434230D+02 8.598856000D+00 1.832528671D-03 1.035743392D-06 -2.091649890D-09 7.716068700D-13 6.492764190D+04-1.645080239D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16165.001 1.597651967D+05-1.644007203D+03 1.164643675D+01-4.379215430D-04 9.369640110D-08 -1.049615854D-11 4.780468930D-16 7.204889810D+04-3.648164252D+01 AL2CL6 Gurvich,1996a pt1 p175 pt2 p135. 2 tpis96 AL 2.00CL 6.00 0.00 0.00 0.00 0 266.6810760 -1296876.242 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34147.090 1.340935279D+05-3.001037953D+03 3.143000879D+01-1.700408496D-02 1.786540089D-05 -1.015419943D-08 2.409630451D-12 -1.471830046D+05-1.274445324D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34147.090 -2.752975554D+05-9.248235970D+01 2.207058224D+01-2.870537915D-05 6.423325690D-09 -7.436585200D-13 3.472064670D-17 -1.629157014D+05-7.091602129D+01 AL2F6 Gurvich,1996a pt1 p160 pt2 p122. 2 tpis96 AL 2.00F 6.00 0.00 0.00 0.00 0 167.9534952 -2632491.231 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26064.089 1.915061289D+05-3.168240250D+03 2.245374802D+01 1.271532036D-02-2.488697302D-05 1.955252096D-08-5.712084890D-12 -3.049962550D+05-9.396473101D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26064.089 -5.852982610D+05-5.450571990D+02 2.240686320D+01-1.627323704D-04 3.595225040D-08 -4.121201440D-12 1.909095384D-16 -3.219683910D+05-8.589867941D+01 AL2I6 Gurvich,1996a pt1 p196 pt2 p157. 2 tpis96 AL 2.00I 6.00 0.00 0.00 0.00 0 815.3898960 -487747.035 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40920.966 2.587571514D+04-1.280719742D+03 2.677715820D+01-9.913018470D-03 1.168760413D-05 -7.303918530D-09 1.874532749D-12 -5.891105550D+04-8.330209321D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40920.966 -1.210112399D+05-2.467542774D+01 2.201992650D+01-8.462022590D-06 1.957831901D-09 -2.326573151D-13 1.108910373D-17 -6.548523750D+04-5.528536481D+01 AL2O Gurvich,1996a pt1 p129 pt2 p101. 2 tpis96 AL 2.00O 1.00 0.00 0.00 0.00 0 69.9624760 -148611.286 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12776.514 7.776530700D+03-1.294235361D+02 4.912509520D+00 8.604223450D-03-1.217703648D-05 8.314634870D-09-2.237722201D-12 -1.886512879D+04-2.806368311D-02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12776.514 -1.171074351D+05-1.783009166D+02 7.633215360D+00-5.335931770D-05 1.180702791D-08 -1.355444579D-12 6.287323890D-17 -1.947580149D+04-1.415764167D+01 AL2O+ Chase,1998 p151 12/79. 2 g 1/01 AL 2.00O 1.00E -1.00 0.00 0.00 0 69.9619274 648970.248 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12981.148 6.828925720D+04-9.098504170D+02 8.896563010D+00-7.772554380D-04-4.034655620D-07 6.977315050D-10-2.417262484D-13 8.085007550D+04-2.176216731D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12981.148 -1.102225105D+05-1.214571732D+02 7.591595950D+00-3.694539160D-05 8.218520320D-09 -9.473649720D-13 4.408621350D-17 7.614943580D+04-1.282233856D+01 AL2O2 Gurvich,1996a pt1 p131 pt2 p102. 2 tpis96 AL 2.00O 2.00 0.00 0.00 0.00 0 85.9618760 -403095.587 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15842.613 -1.940560042D+04 2.508489836D+02 3.621403790D+00 1.951385302D-02-2.560329071D-05 1.662721576D-08-4.312396200D-12 -5.172697280D+04 9.923995945D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15842.613 -1.940611656D+05-4.609752430D+02 1.084375637D+01-1.376042893D-04 3.044733119D-08 -3.496193920D-12 1.622305079D-16 -4.963055780D+04-2.946538090D+01 AL2O2+ Chase,1998 p153 12/79. 2 g 2/01 AL 2.00O 2.00E -1.00 0.00 0.00 0 85.9613274 557438.835 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14975.135 8.292034990D+04-1.757427015D+03 1.525328567D+01-8.983131330D-03 8.953954500D-06 -4.840586200D-09 1.096696856D-12 7.311677140D+04-5.517092550D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14975.135 -1.652005184D+05-6.021606970D+01 1.004626917D+01-1.892194088D-05 4.253301200D-09 -4.942390420D-13 2.314507373D-17 6.386219000D+04-2.345753361D+01 AL2O3 Gurvich,1996a pt1 p137 pt2 p105. 2 tpis96 AL 2.00O 3.00 0.00 0.00 0.00 0 101.9612760 -546890.530 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19598.070 -7.443374320D+03 8.829004210D+01 5.264662640D+00 2.507678848D-02-3.434541650D-05 2.302516980D-08-6.122529280D-12 -6.872685950D+04 2.202324298D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19598.070 -2.777784969D+05-4.917465930D+02 1.386703888D+01-1.469381940D-04 3.250406490D-08 -3.730867350D-12 1.730444284D-16 -6.790757850D+04-4.375559873D+01 AL2S Gurvich,1996a pt1 p199 pt2 p160. 2 tpis96 AL 2.00S 1.00 0.00 0.00 0.00 0 86.0280760 220679.131 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14003.931 4.094624370D+04-7.797172470D+02 9.814423100D+00-3.940339820D-03 3.912465430D-06 -2.105891677D-09 4.746001080D-13 2.833963305D+04-2.465067552D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14003.931 -7.043437370D+04-2.676376869D+01 7.520233820D+00-8.166123060D-06 1.816026040D-09 -2.091989298D-13 9.727537700D-18 2.422718377D+04-1.066580982D+01 AL2S2 Gurvich,1996a pt1 p200 pt2 p161. 2 tpis96 AL 2.00S 2.00 0.00 0.00 0.00 0 118.0930760 135287.321 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18099.521 6.614587320D+04-1.111319537D+03 1.257007304D+01-1.456053256D-03-5.851627110D-07 1.390055053D-09-5.496468200D-13 1.914456895D+04-3.600277092D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18099.521 -1.377806456D+05-7.705032500D+01 1.055723566D+01-2.277554487D-05 5.007682850D-09 -5.715862120D-13 2.637999240D-17 1.313336091D+04-2.256851594D+01 Ar Ref-Elm. Moore,1971. Gordon,1999. 3 g 3/98 AR 1.00 0.00 0.00 0.00 0.00 0 39.9480000 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02 4.379674910D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.010538475D+01-5.992661070D-02 2.500069401D+00-3.992141160D-08 1.205272140D-11 -1.819015576D-15 1.078576636D-19 -7.449939610D+02 4.379180110D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -9.951265080D+08 6.458887260D+05-1.675894697D+02 2.319933363D-02-1.721080911D-06 6.531938460D-11-9.740147729D-16 -5.078300340D+06 1.465298484D+03 Ar+ Moore,1971. IP:Moore,1970a. Gordon,1999. 3 g 1/99 AR 1.00E -1.00 0.00 0.00 0.00 0 39.9474514 1526778.407 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.988 -5.731209170D+04 7.930791470D+02-1.717121217D+00 1.044184018D-02-1.180207501D-05 6.528134780D-09-1.447558130D-12 1.790572230D+05 2.949150950D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.988 -3.835965400D+05 8.162019700D+02 2.301342628D+00-4.952983770D-06 1.205108477D-08 -2.185050286D-12 1.265493898D-16 1.771811455D+05 7.947507480D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.988 1.006884827D+07-6.624361280D+03 4.446908200D+00-3.017567664D-04 2.612882069D-08 -1.201637769D-12 2.299206903D-17 2.349504137D+05-1.032262257D+01 B Martin,J.M.L.,1998. Odintzova,1979. Gordon,1999. 3 g 9/98 B 1.00 0.00 0.00 0.00 0.00 0 10.8110000 575598.760 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6316.060 1.182394638D+02-7.009916910D-02 2.500236159D+00-4.584213700D-07 5.123185830D-10 -3.057217674D-13 7.533815325D-17 6.848359080D+04 4.209501920D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6316.060 -1.072659610D+05 3.225307160D+02 2.126407232D+00 2.106579339D-04-5.937129160D-08 7.377427990D-12-2.282443381D-16 6.643413100D+04 6.877069670D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6316.060 -4.150001310D+08 2.329576796D+05-4.720913710D+01 4.877655960D-03-2.069413791D-07 3.233519090D-12-1.824076527D-18 -1.802904743D+06 4.439617640D+02 B+ Moore,1971. IP:Moore,1970a. Gordon,1999. 3 g 9/98 B 1.00E -1.00 0.00 0.00 0.00 0 10.8104514 1382315.528 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 7.849791190D-02-8.947480950D-04 2.500004085D+00-9.577271230D-09 1.218136411D-11 -7.986752520D-15 2.113769829D-18 1.655080260D+05 2.419053631D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -8.911548030D+03 4.587790090D+00 2.531500086D+00-4.903949100D-05 2.853326582D-08 -7.382175910D-12 7.120721560D-16 1.654526303D+05 2.238669780D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -7.977322890D+08 4.734044940D+05-1.055286044D+02 1.170310076D-02-6.075531110D-07 1.484174716D-11-1.328323987D-16 -3.609116960D+06 9.497399750D+02 B- Hotop,1985. Gordon,1999. 3 g 9/98 B 1.00E 1.00 0.00 0.00 0.00 0 10.8115486 542631.498 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6272.598 2.201568105D+01-4.740468880D-03 2.500014238D+00-2.497056599D-08 2.556360708D-11 -1.415274780D-14 3.271770710D-18 6.451791880D+04 4.616367290D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6272.598 2.118018248D+01 2.070697496D-04 2.499999729D+00 1.456693631D-10-3.888571760D-14 5.090598630D-18-2.601566168D-22 6.451789140D+04 4.616455830D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6272.598 -1.311386485D+02 9.028908800D-02 2.499978572D+00 2.606391052D-09-1.716068068D-13 5.810865540D-18-7.925029090D-23 6.451717400D+04 4.616640300D+00 BBr Gurvich,1996a pt1 p91 pt2 p70. 2 g 9/98 B 1.00BR 1.00 0.00 0.00 0.00 0 90.7150000 240952.358 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8997.058 3.796093500D+04-4.976096020D+02 5.267008200D+00-3.742840190D-05-1.131544370D-06 1.261945702D-09-4.288811880D-13 3.038125367D+04-4.353407330D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8997.058 2.536858027D+05-6.405909500D+02 4.666823470D+00 4.175486390D-04-2.963714868D-07 7.519119540D-11-4.835368320D-15 3.189084340D+04-8.255870910D-01 BBr2 Gurvich,1996a pt1 p92 pt2 p71. 2 g 9/98 B 1.00BR 2.00 0.00 0.00 0.00 0 170.6190000 97828.617 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12200.717 6.516550710D+04-9.029590760D+02 8.063817800D+00 1.129849010D-03-4.195482390D-06 3.965658770D-09-1.283029835D-12 1.470466408D+04-1.336453164D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12200.717 -4.191633370D+05 4.157688470D+02 7.148169830D+00-5.689590750D-04 3.195441770D-07 -5.553176990D-11 3.191136760D-15 6.118982050D+03-5.502759620D+00 BBr3 Gurvich,1996a pt1 p93 pt2 p72. 2 tpis96 B 1.00BR 3.00 0.00 0.00 0.00 0 250.5230000 -205300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.797 3.968073690D+04-6.331087160D+02 8.054551570D+00 9.777571300D-03-1.614866025D-05 1.216119883D-08-3.516539610D-12 -2.366723308D+04-1.106099390D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.797 -1.901046795D+05-1.503627687D+02 1.010999896D+01-4.323095110D-05 9.409696190D-09 -1.065218470D-12 4.883048770D-17 -2.742553062D+04-1.997496003D+01 BC Gurvich,1996a pt1 p108 pt2 p86. 2 g 9/98 B 1.00C 1.00 0.00 0.00 0.00 0 22.8217000 838161.905 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8735.105 -3.915758000D+04 7.284538060D+02-1.552743361D+00 1.552898673D-02-1.976857863D-05 1.272066405D-08-3.229982780D-12 9.644913680D+04 3.248204466D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8735.105 -2.346280674D+06 6.450751300D+03-2.619532384D+00 3.339160500D-03-4.508022140D-07 1.351919576D-11 8.265104270D-16 5.786685070D+04 5.037884876D+01 BC2 Gurvich,1996a pt1 p109 pt2 p87. 2 g 9/98 B 1.00C 2.00 0.00 0.00 0.00 0 34.8324000 801258.725 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11687.825 -2.987422175D+04 3.643126580D+02 2.963469415D+00 6.561750150D-03-3.539767240D-06 1.927356029D-10 3.118724866D-13 9.304835730D+04 1.083424193D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11687.825 1.525485889D+06-5.987862380D+03 1.408384855D+01-3.747499800D-03 1.081927223D-06 -1.378744645D-10 6.473822000D-15 1.311204013D+05-6.337215498D+01 BCL Gurvich,1996a pt1 p73 pt2 p51. 2 g 9/98 B 1.00CL 1.00 0.00 0.00 0.00 0 46.2640000 183173.437 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8861.337 2.202458989D+04-1.700511155D+02 3.066075869D+00 5.595070180D-03-8.460870410D-06 6.084733410D-09-1.702889433D-12 2.197402537D+04 6.388978917D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8861.337 -7.421262540D+04 2.638090127D+02 3.600227650D+00 1.018866266D-03-4.666184120D-07 9.849002030D-11-6.468818170D-15 1.912726480D+04 5.235317877D+00 BCL+ Chase,1998 p198. 2 j 6/68 B 1.00CL 1.00E -1.00 0.00 0.00 0 46.2634514 1234280.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8860.318 6.514405420D+04-6.845541010D+02 5.527276820D+00-4.458357450D-04-4.557728840D-07 6.370858160D-10-2.134366120D-13 1.509424507D+05-6.918246393D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8860.318 -2.169423542D+05 3.589975160D+02 4.035208370D+00 3.274452430D-04-8.634578450D-08 1.207061044D-11-5.262253270D-16 1.445477224D+05 3.488222017D+00 BCLOH Gurvich,1996a pt1 p83 pt2 p61. 2 g 9/98 B 1.00CL 1.00O 1.00H 1.00 0.00 0 63.2713400 -234005.381 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12431.519 -2.898427288D+04 6.894046580D+02-2.288138069D+00 3.349428620D-02-4.725225980D-05 3.326981310D-08-9.224238860D-12 -3.261981100D+04 3.976886651D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12431.519 7.027738440D+05-2.857391274D+03 1.091175840D+01-8.107709340D-05-2.124440337D-08 5.409912440D-12-3.464153840D-16 -1.307221888D+04-3.585168799D+01 BCL(OH)2 Gurvich,1996a pt1 p85 pt2 p62. 2 tpis96 B 1.00CL 1.00O 2.00H 2.00 0.00 0 80.2786800 -805387.658 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13565.103 8.072623010D+04-8.594619820D+02 2.705039614D+00 3.878799620D-02-5.721734350D-05 4.145850330D-08-1.168536754D-11 -9.379910740D+04 7.134982695D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13565.103 1.423878191D+06-5.849704070D+03 1.792165219D+01-2.009909087D-04-3.393435780D-08 9.838560760D-12-6.472678820D-16 -6.474261760D+04-8.100399519D+01 BCL2 Gurvich,1996a pt1 p74 pt2 p52. 2 tpis96 B 1.00CL 2.00 0.00 0.00 0.00 0 81.7170000 -60881.490 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11513.621 3.598879420D+04-3.602826500D+02 4.157685450D+00 1.152877450D-02-1.816567395D-05 1.341714418D-08-3.840822860D-12 -6.765107050D+03 5.182311874D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11513.621 3.501403130D+05-1.662203590D+03 8.839534720D+00-9.772544110D-04 2.467356248D-07 -2.501151018D-11 8.722954560D-16 5.682909440D+02-2.148348344D+01 BCL2+ Chase,1998 p203 12/79. 2 g 1/01 B 1.00CL 2.00E -1.00 0.00 0.00 0 81.7164514 672315.402 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.802 8.065956240D+04-1.149602601D+03 1.016765297D+01-3.586494910D-03 2.837145924D-06 -1.225075731D-09 2.224794198D-13 8.478617410D+04-2.937256994D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.802 3.029293331D+05-1.305533159D+03 8.920390060D+00-7.289919640D-04 1.727833266D-07 -1.523567337D-11 4.226911440D-16 8.653415770D+04-2.267466616D+01 BCL2OH Gurvich,1996a pt1 p86 pt2 p63. 2 tpis96 B 1.00CL 2.00O 1.00H 1.00 0.00 0 98.7243400 -604917.444 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14051.769 2.099755170D+04-2.470699169D+02 2.578761742D+00 3.120362393D-02-4.545314050D-05 3.242011770D-08-9.039822660D-12 -7.309028620D+04 1.273658611D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14051.769 5.878113790D+05-2.982969317D+03 1.400662004D+01-1.194189832D-04-1.269775742D-08 4.422892190D-12-3.004089365D-16 -5.824168070D+04-5.150858228D+01 BCL3 Gurvich,1996a pt1 p76 pt2 p53. 2 tpis96 B 1.00CL 3.00 0.00 0.00 0.00 0 117.1700000 -404500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13970.666 2.392970339D+04-4.140378860D+02 5.488035260D+00 1.648395682D-02-2.456196216D-05 1.743876340D-08-4.845222140D-12 -4.839469840D+04-1.675355198D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13970.666 -2.417408819D+05-2.921539509D+02 1.021668480D+01-8.623637100D-05 1.897792088D-08 -2.168726841D-12 1.002154013D-16 -5.074834440D+04-2.546862377D+01 BF Gurvich,1996a pt1 p56 pt2 p36. 2 g10/97 B 1.00F 1.00 0.00 0.00 0.00 0 29.8094032 -106931.884 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8694.670 -5.238954730D+04 8.118476640D+02-1.141614903D+00 1.161249417D-02-1.175212617D-05 6.019232780D-09-1.238293129D-12 -1.774541998D+04 3.005086287D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8694.670 -3.746389780D+05 5.604493910D+02 3.609186110D+00 6.187216930D-04-1.778938770D-07 2.426601527D-11-9.394651580D-16 -1.819179292D+04 3.716609290D+00 BFCL Gurvich,1996a pt1 p86 pt2 p64. 2 tpis96 B 1.00F 1.00CL 1.00 0.00 0.00 0 65.2624032 -279184.068 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11033.040 -2.363512735D+04 4.383168980D+02 3.918095720D-01 1.719990692D-02-2.139592424D-05 1.337389186D-08-3.371164690D-12 -3.687166590D+04 2.668102752D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11033.040 -1.086309561D+05-5.233438480D+02 7.297504740D+00-3.054410701D-05-3.154598306D-08 1.052290533D-11-7.615432260D-16 -3.305891210D+04-1.186586595D+01 BFCL2 Gurvich,1996a pt1 p88 pt2 p66. 2 tpis96 B 1.00F 1.00CL 2.00 0.00 0.00 0 100.7154032 -643000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13230.913 4.402551240D+03-1.571398929D+02 4.016322310D+00 1.743396078D-02-2.252789060D-05 1.433673443D-08-3.648755580D-12 -7.822452620D+04 6.886094746D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13230.913 -2.233613309D+05-6.440602960D+02 1.047861848D+01-1.911892367D-04 4.224887790D-08 -4.847266920D-12 2.247974725D-16 -7.740626480D+04-2.814630564D+01 BFOH Gurvich,1996a pt1 p71 pt2 p48. 2 g 9/98 B 1.00F 1.00O 1.00H 1.00 0.00 0 46.8167432 -451631.678 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11973.122 -7.563953670D+04 1.354838128D+03-5.648210110D+00 3.870274660D-02-5.037659180D-05 3.339592640D-08-8.847822950D-12 -6.194446110D+04 5.800362820D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11973.122 7.251318090D+05-3.215620850D+03 1.117909777D+01-1.883881929D-04 2.579708080D-09 2.665158100D-12-2.186647438D-16 -3.716808080D+04-3.978463490D+01 BF(OH)2 Gurvich,1996a pt1 p71 pt2 p49. 2 tpis96 B 1.00F 1.00O 2.00H 2.00 0.00 0 63.8240832 -1049889.539 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12885.220 1.381800676D+04 2.529637004D+02-3.844552040D+00 5.255140850D-02-7.193117730D-05 4.948309910D-08-1.345922496D-11 -1.283123258D+05 4.293659370D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12885.220 1.422037640D+06-6.257297570D+03 1.822460686D+01-3.221396450D-04-7.126739900D-09 6.758699770D-12-5.042554540D-16 -9.186254190D+04-8.527895050D+01 BF2 Gurvich,1996a pt1 p58 pt2 p37. 2 tpis96 B 1.00F 2.00 0.00 0.00 0.00 0 48.8078064 -499426.904 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.202 -6.787651760D+04 1.085903536D+03-3.023320961D+00 2.326503687D-02-2.641444147D-05 1.515620683D-08-3.518559180D-12 -6.640918250D+04 4.431968310D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.202 -1.153091296D+05-8.109800120D+02 7.602709230D+00-2.409209242D-04 5.328471860D-08 -6.118797940D-12 2.839984178D-16 -5.796222170D+04-1.655644047D+01 BF2+ Chase,1998 p211. 2 j12/70 B 1.00F 2.00E -1.00 0.00 0.00 0 48.8072578 322586.400 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.483 -2.938356477D+04 2.955698598D+02 1.894274526D+00 1.280508319D-02-1.388757254D-05 7.624366750D-09-1.706339371D-12 3.598992440D+04 1.384803311D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.483 -1.769409966D+05-5.343685180D+02 7.728052910D+00-1.958622052D-06-2.419680893D-08 5.732533810D-12-3.216354230D-16 3.908745050D+04-1.936560315D+01 BF2- Gurvich,1996a pt1 p60 pt2 p38. 2 tpis96 B 1.00F 2.00E 1.00 0.00 0.00 0 48.8083550 -733802.963 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10433.571 2.109765318D+04 1.439564600D+02 2.604646296D-01 1.817373751D-02-2.241565287D-05 1.369712886D-08-3.355952680D-12 -8.971801780D+04 2.351692604D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10433.571 -1.709920627D+05-6.156219790D+02 7.458871370D+00-1.836703248D-04 4.064363960D-08 -4.667700950D-12 2.166264840D-16 -8.741404530D+04-1.620604664D+01 BF2CL Gurvich,1996a pt1 p87 pt2 p65. 2 tpis96 B 1.00F 2.00CL 1.00 0.00 0.00 0 84.2608064 -888000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12323.693 4.500101250D+03-1.196284966D+02 3.198635140D+00 1.743426933D-02-1.994070287D-05 1.125136430D-08-2.544020371D-12 -1.076779851D+05 1.008195015D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12323.693 -2.066817398D+05-1.024447292D+03 1.075843981D+01-3.023235319D-04 6.672521470D-08 -7.649941900D-12 3.546224500D-16 -1.046936725D+05-3.229995036D+01 BF2OH Gurvich,1996a pt1 p72 pt2 p50. 2 tpis96 B 1.00F 2.00O 1.00H 1.00 0.00 0 65.8151464 -1092217.322 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12395.887 -7.522521650D+03 4.367121690D+02-3.128973474D+00 4.323957680D-02-5.785494040D-05 3.885858130D-08-1.038574523D-11 -1.344259458D+05 4.139170550D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12395.887 5.760759250D+05-3.611900190D+03 1.446897640D+01-3.028293733D-04 2.764337508D-08 -1.905493170D-13-8.694971940D-17 -1.133589041D+05-5.896981510D+01 BF3 Gurvich,1996a pt1 p62 pt2 p39. 2 tpis96 B 1.00F 3.00 0.00 0.00 0.00 0 67.8062096 -1136000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11651.226 3.465584000D+03 2.133198651D+01 1.641245191D+00 1.993755064D-02-2.150119930D-05 1.145669081D-08-2.442285789D-12 -1.379455591D+05 1.625533544D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11651.226 -1.819767014D+05-1.405347931D+03 1.103412258D+01-4.104591050D-04 9.031277570D-08 -1.033057360D-11 4.780551830D-16 -1.323136863D+05-3.738386080D+01 BF4- Gurvich,1996a pt1 p63 pt2 p40. 2 tpis96 B 1.00F 4.00E 1.00 0.00 0.00 0 86.8051614 -1761265.998 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13795.643 2.068485200D+05-2.463190805D+03 1.206414196D+01 1.102766923D-02-1.751720760D-05 1.201346256D-08-3.150588626D-12 -2.010569206D+05-4.610826940D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13795.643 -4.373241710D+05-7.759289410D+02 1.358222575D+01-2.341024178D-04 5.196915940D-08 -5.982245780D-12 2.781163206D-16 -2.127251877D+05-4.953369700D+01 BH Bauschlicher,1990. Gurvich,1996a pt1 p28 pt2 p19. 2 g12/99 B 1.00H 1.00 0.00 0.00 0.00 0 11.8189400 448727.204 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8639.104 2.063082550D+04-3.682502520D+02 6.071337870D+00-8.728321070D-03 1.458566459D-05 -1.036840401D-08 2.779462579D-12 5.460459920D+04-1.300392582D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8639.104 -1.098531663D+06-1.745890126D+02 8.442426810D+00-5.440196670D-03 2.718307052D-06 -4.839812210D-10 2.868523222D-14 5.016735670D+04-2.971030686D+01 BHCL Gurvich,1996a pt1 p81 pt2 p58. 2 g 9/98 B 1.00H 1.00CL 1.00 0.00 0.00 0 47.2719400 141418.307 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10304.807 4.763274910D+04-4.420016520D+02 3.975645880D+00 8.541698760D-03-1.377785182D-05 1.131521587D-08-3.569659180D-12 1.822278428D+04 3.028452399D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10304.807 3.499991720D+05-2.238404757D+03 8.711106050D+00-1.088882906D-03 4.189301090D-07 -6.568711260D-11 3.620067600D-15 2.841240364D+04-2.589566225D+01 BHCL2 Gurvich,1996a pt1 p82 pt2 p60. 2 tpis96 B 1.00H 1.00CL 2.00 0.00 0.00 0 82.7249400 -251883.529 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11745.632 4.419914810D+04-2.384739577D+02 1.356682235D+00 2.517866897D-02-3.632910400D-05 2.644335581D-08-7.625044110D-12 -3.003877914D+04 1.787024616D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11745.632 4.110996060D+05-2.858027441D+03 1.179547506D+01-6.322817970D-04 1.269551549D-07 -1.352862344D-11 5.921653510D-16 -1.617288760D+04-4.217900972D+01 BHF Gurvich,1996a pt1 p68 pt2 p45. 2 g 9/98 B 1.00H 1.00F 1.00 0.00 0.00 0 30.8173432 -76012.343 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10042.057 -4.908362260D+04 9.610760210D+02-2.919850316D+00 2.149156633D-02-2.595677863D-05 1.693492714D-08-4.553648840D-12 -1.466925195D+04 4.160709310D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10042.057 1.184821300D+06-4.677435180D+03 1.067328148D+01-1.606366598D-03 3.704534700D-07 -3.797882750D-11 1.432441145D-15 1.802640937D+04-4.285931170D+01 BHFCL Gurvich,1996a pt1 p90 pt2 p69. 2 tpis96 B 1.00H 1.00F 1.00CL 1.00 0.00 0 66.2703432 -483036.620 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11414.539 5.761169720D+02 3.042156250D+02-9.808900360D-01 2.803843648D-02-3.676734020D-05 2.499824138D-08-6.873421640D-12 -6.050207390D+04 3.132842092D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11414.539 4.390778920D+05-3.137181709D+03 1.200286161D+01-7.153669340D-04 1.453878608D-07 -1.565197070D-11 6.910075060D-16 -4.232368340D+04-4.466542881D+01 BHF2 Gurvich,1996a pt1 p69 pt2 p47. 2 tpis96 B 1.00H 1.00F 2.00 0.00 0.00 0 49.8157464 -739613.811 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10659.347 -8.353540280D+04 1.616659766D+03-8.161405670D+00 4.153786790D-02-4.921063280D-05 3.054165306D-08-7.786813980D-12 -9.748065460D+04 7.038630750D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10659.347 4.660876960D+05-3.728100490D+03 1.244152658D+01-8.906843190D-04 1.841732568D-07 -2.010774349D-11 8.979196590D-16 -6.978142930D+04-5.103218040D+01 BH2 Jacox,1994. Kolbuszewski,1996. Gurvich,1996a p32. 2 g 2/00 B 1.00H 2.00 0.00 0.00 0.00 0 12.8268800 328909.059 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10023.559 2.812557296D+04-3.000083489D+02 4.824221000D+00-2.186429819D-04 1.485457398D-06 3.893739680D-10-6.331629390D-13 3.991988420D+04-5.042682850D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10023.559 1.360117365D+06-4.917704490D+03 9.758971030D+00-7.415870640D-04 1.269760019D-07 -1.187742442D-11 4.682552510D-16 6.890292660D+04-4.190490120D+01 BH2CL Gurvich,1996a pt1 p82 pt2 p59. 2 tpis96 B 1.00H 2.00CL 1.00 0.00 0.00 0 48.2798800 -80845.754 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10426.902 1.646638117D+04 1.277320942D+02 1.300268921D-01 1.938143193D-02-2.316389616D-05 1.607896164D-08-4.668337650D-12 -1.112112215D+04 2.308500112D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10426.902 1.427215437D+06-6.265564340D+03 1.382183005D+01-1.313843556D-03 2.587131606D-07 -2.713845270D-11 1.172827257D-15 2.639387516D+04-6.399725308D+01 BH2F Gurvich,1996a pt1 p69 pt2 p46. 2 tpis96 B 1.00H 2.00F 1.00 0.00 0.00 0 31.8252832 -323956.732 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10137.922 -8.837920440D+04 1.705285929D+03-8.061246130D+00 3.643188680D-02-4.152482550D-05 2.620135756D-08-6.930886410D-12 -4.787273410D+04 6.862087670D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10137.922 1.435082111D+06-6.625320170D+03 1.409165008D+01-1.422469060D-03 2.828724718D-07 -2.992498948D-11 1.302618926D-15 -7.937192670D+02-6.801356400D+01 BH3 Allendorf,1997. Jacox,1998 p212. Martin,J.M.L.,1992. 2 g 1/00 B 1.00H 3.00 0.00 0.00 0.00 0 13.8348200 104746.599 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10059.699 -6.619635070D+04 1.262658391D+03-4.654355900D+00 2.461795131D-02-2.501537437D-05 1.562330756D-08-4.323949480D-12 5.667587980D+03 4.666504620D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10059.699 1.855778950D+06-8.002492370D+03 1.505692199D+01-1.790456689D-03 3.612511100D-07 -3.866035910D-11 1.698508879D-15 5.967537070D+04-7.994046160D+01 BH4 Radical. Saxon,1993. Yu,1998. 2 g 5/00 B 1.00H 4.00 0.00 0.00 0.00 0 14.8427600 255210.477 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10770.877 2.734274578D+04-8.473619380D+01 1.551871695D+00 1.439765491D-02-6.111152360D-06 -1.324417559D-10 5.133008150D-13 3.022048074D+04 1.250358328D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10770.877 1.354714146D+06-7.870762750D+03 1.826170610D+01-1.948275329D-03 4.072706890D-07 -4.482710900D-11 2.014115885D-15 7.470249490D+04-9.686086890D+01 BH5 Schreiner,1994. 2 g 8/00 B 1.00H 5.00 0.00 0.00 0.00 0 15.8507000 92933.658 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12572.458 -5.603075360D+04 1.457641959D+03-8.245037630D+00 4.817478230D-02-5.535104700D-05 3.578299590D-08-9.717757500D-12 3.424238930D+03 6.695881520D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12572.458 2.472199159D+06-1.110339842D+04 2.243395706D+01-2.121632568D-03 4.038994240D-07 -4.121910490D-11 1.741706383D-15 7.561744630D+04-1.243306259D+02 BH3NH3 Gurvich,1996a pt1 p106 pt2 p84. 2 tpis96 B 1.00H 6.00N 1.00 0.00 0.00 0 30.8653400 -115000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12681.530 -1.811063598D+05 3.010341543D+03-1.524271135D+01 6.215637750D-02-5.959881850D-05 3.267429360D-08-7.751243090D-12 -2.934278877D+04 1.087399608D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12681.530 4.354925960D+06-1.824235232D+04 3.162999830D+01-3.208243610D-03 5.885075450D-07 -5.808535530D-11 2.382578600D-15 9.438118030D+04-1.897865799D+02 BI Gurvich,1996a pt1 p94 pt2 p73. 2 g 9/98 B 1.00I 1.00 0.00 0.00 0.00 0 137.7154700 325987.502 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9142.202 3.517449530D+04-5.445819300D+02 6.027511010D+00-2.387237926D-03 2.244796277D-06 -1.110001347D-09 2.280204403D-13 4.071910130D+04-7.288049840D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9142.202 2.132872626D+06-6.283684960D+03 1.123964343D+01-3.258856750D-03 7.064282150D-07 -4.230068930D-11-4.208078470D-16 7.797634810D+04-4.664042610D+01 BI2 Gurvich,1996a pt1 p95 pt2 p74. 2 g 9/98 B 1.00I 2.00 0.00 0.00 0.00 0 264.6199400 238096.324 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12688.424 6.640975900D+04-1.044411994D+03 9.734197240D+00-3.952557540D-03 3.165567780D-06 -1.273764644D-09 1.879968132D-13 3.205750890D+04-2.012407058D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12688.424 -3.924022230D+05 4.422902350D+02 7.129623580D+00-5.619634060D-04 3.180760520D-07 -5.537079720D-11 3.183959700D-15 2.291972638D+04-3.201793240D+00 BI3 Gurvich,1996a pt1 p96 pt2 p75. 2 tpis96 B 1.00I 3.00 0.00 0.00 0.00 0 391.5244100 21400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.072 6.243114890D+04-1.002408628D+03 1.106650075D+01 1.609588058D-03-5.147250250D-06 4.732514020D-09-1.512999796D-12 5.160348150D+03-2.420687643D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.072 -1.506176506D+05-8.167210610D+01 1.005937867D+01-2.319396215D-05 5.019966730D-09 -5.654349630D-13 2.580651348D-17 -4.261687910D+02-1.617962779D+01 BN Gurvich,1996a pt1 p104 pt2 p83. 2 g 9/98 B 1.00N 1.00 0.00 0.00 0.00 0 24.8177000 574726.408 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8961.108 -4.569707580D+04 6.704286070D+02 3.615089080D-02 7.339487510D-03-4.969033490D-06 1.229031380D-09 6.340281520D-14 6.485465080D+04 2.539869896D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8961.108 -2.276932705D+05-1.025649298D+02 4.414586810D+00 2.561670989D-04-1.612994942D-08 -6.526052930D-13 5.749466120D-17 6.784465130D+04-6.778568656D-01 BO Gurvich,1996a pt1 p10 pt2 p8. 3 g 9/98 B 1.00O 1.00 0.00 0.00 0.00 0 26.8104000 20406.404 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.104 -1.166216822D+04 9.217579390D+01 3.655498490D+00-3.118542920D-03 9.008329830D-06 -8.017789990D-09 2.472952292D-12 8.738284780D+02 4.482847390D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.104 1.788600589D+04-6.309019630D+02 4.574528400D+00 1.988001643D-04-9.702963480D-08 1.870854291D-11-1.030218131D-15 4.841311090D+03-3.398890580D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.104 -1.592699514D+08 1.210955629D+05-3.136823502D+01 5.110037760D-03-3.461020740D-07 1.148046833D-11-1.504899225D-16 -9.345065760D+05 3.026123907D+02 BO- Gurvich,1996a pt1 p13 pt2 p10. 2 g 9/98 B 1.00O 1.00E 1.00 0.00 0.00 0 26.8109486 -277791.076 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.024 -8.242023210D+04 9.203636900D+02-2.302659981D-01 6.229904120D-03-3.157624391D-06 1.184578107D-10 2.819228693D-13 -3.911141220D+04 2.599226838D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.024 2.122804369D+05-1.262124688D+03 5.383167310D+00-3.181049100D-04 7.288988250D-08 -8.141708920D-12 3.715364390D-16 -2.706892261D+04-9.773753670D+00 BOCL Gurvich,1996a pt1 p79 pt2 p55. 2 tpis96 B 1.00O 1.00CL 1.00 0.00 0.00 0 62.2634000 -318536.695 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.913 7.052380640D+04-1.315301429D+03 1.130087727D+01-1.207112050D-02 1.880516131D-05 -1.373823975D-08 3.854890160D-12 -3.355399100D+04-3.698462517D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.913 1.557148487D+05-1.446254968D+03 8.509448050D+00-3.859007380D-04 8.262268820D-08 -9.261027460D-12 4.219998010D-16 -3.203589040D+04-2.372713292D+01 BOCL2 Gurvich,1996a pt1 p79 pt2 p56. 2 tpis96 B 1.00O 1.00CL 2.00 0.00 0.00 0 97.7164000 -361565.512 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13169.650 7.322667360D+03-2.027726965D+02 4.161924090D+00 1.733309456D-02-2.263908718D-05 1.452275190D-08-3.719593120D-12 -4.414441880D+04 6.520424110D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13169.650 -2.297527041D+05-6.194567930D+02 1.046075518D+01-1.841620739D-04 4.071215430D-08 -4.672246550D-12 2.167237536D-16 -4.371538420D+04-2.743570215D+01 BOF Gurvich,1996a pt1 p65 pt2 p42. 2 tpis96 B 1.00O 1.00F 1.00 0.00 0.00 0 45.8088032 -592978.311 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9988.295 7.226802650D+04-1.131386630D+03 8.816054520D+00-4.627694570D-03 7.801299580D-06 -5.681205840D-09 1.534732094D-12 -6.711116010D+04-2.547957229D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9988.295 1.937020297D+05-1.739112297D+03 8.695650860D+00-4.518895570D-04 9.591019080D-08 -1.067806769D-11 4.840007660D-16 -6.330152390D+04-2.702458617D+01 BOF2 Gurvich,1996a pt1 p66 pt2 p43. 2 tpis96 B 1.00O 1.00F 2.00 0.00 0.00 0 64.8072064 -832767.700 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11611.458 7.227794130D+03 2.148783624D+01 1.157840301D+00 2.250585296D-02-2.610731536D-05 1.508824929D-08-3.518364850D-12 -1.013995733D+05 2.010127136D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11611.458 -2.205028861D+05-1.254238690D+03 1.092551380D+01-3.680144000D-04 8.107164940D-08 -9.281275060D-12 4.297549300D-16 -9.680447580D+04-3.482853330D+01 BOH Gurvich,1996a pt1 p41 pt2 p24. 2 tpis96 B 1.00O 1.00H 1.00 0.00 0.00 0 27.8183400 -6756.578 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10031.524 -7.521410270D+04 1.391444703D+03-5.630330180D+00 2.966358811D-02-3.830835180D-05 2.550606424D-08-6.795857210D-12 -8.341300280D+03 5.517690040D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10031.524 8.447498570D+05-3.016982887D+03 8.083864700D+00-1.609855388D-04-2.191830959D-09 3.127133119D-12-2.376665451D-16 1.647698495D+04-2.603227947D+01 BO2 Gurvich,1996a pt1 p14 pt2 p11. 2 g10/97 B 1.00O 2.00 0.00 0.00 0.00 0 42.8098000 -309121.947 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10772.157 -4.141090640D+04 7.198854610D+02-1.477629435D+00 2.277415194D-02-2.786326934D-05 1.718462069D-08-4.278991440D-12 -4.177657690D+04 3.258458010D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10772.157 -3.834452340D+04-9.563261140D+02 8.200962780D+00-2.062130802D-04 9.872288990D-09 8.158366760D-12-7.527519660D-16 -3.423564020D+04-2.224772278D+01 BO2- Gurvich,1996a pt1 p16 pt2 p13. 2 tpis96 B 1.00O 2.00E 1.00 0.00 0.00 0 42.8103486 -714493.991 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9597.541 5.324279690D+04-7.326313030D+02 5.902470000D+00 2.437465200D-03-4.878803950D-07 -8.475724760D-10 4.080781180D-13 -8.344293680D+04-1.053931911D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9597.541 1.199226372D+05-1.715766982D+03 8.701038220D+00-4.601242120D-04 9.867011870D-08 -1.107288516D-11 5.050183240D-16 -7.825789690D+04-2.839356505D+01 B(OH)2 Gurvich,1996a pt1 p46 pt2 p28. 2 g 9/98 B 1.00O 2.00H 2.00 0.00 0.00 0 44.8256800 -425243.642 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11971.658 1.491659222D+03 3.648184840D+02-2.906006389D+00 4.136834460D-02-5.782584220D-05 4.069783560D-08-1.126499791D-11 -5.375483660D+04 3.888535180D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11971.658 1.557023406D+06-5.784710760D+03 1.487391235D+01-1.821804765D-04-3.803541640D-08 1.030332746D-11-6.685889830D-16 -1.806810301D+04-6.590268900D+01 BS Gurvich,1996a pt1 p97 pt2 p76. 2 g10/98 B 1.00S 1.00 0.00 0.00 0.00 0 42.8760000 273519.405 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8724.105 -3.839490100D+04 6.989417490D+02-1.213980460D+00 1.396391264D-02-1.689881284D-05 1.038889985D-08-2.582063989D-12 2.865685472D+04 3.154819945D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8724.105 1.358760165D+06-4.364035960D+03 9.034307590D+00-2.114548699D-03 4.189275310D-07 -1.354787322D-11-1.360684605D-15 5.913065450D+04-3.336696868D+01 BS2 Gurvich,1996a pt1 p99 pt2 p77. 2 g 9/98 B 1.00S 2.00 0.00 0.00 0.00 0 74.9410000 63867.460 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13559.560 1.820264374D+04-5.150671890D+02 8.547515000D+00-1.626155268D-03 1.866387194D-06 -1.277165468D-09 3.681980690D-13 8.186839750D+03-1.778384854D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13559.560 5.120402510D+05-1.938581076D+03 9.814873460D+00-1.339731606D-03 3.754301160D-07 -4.400383780D-11 1.887662968D-15 1.736535000D+04-2.757546712D+01 B2 Gurvich,1996a pt1 p8 pt2 p7. 2 g 9/98 B 2.00 0.00 0.00 0.00 0.00 0 21.6220000 857370.506 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8805.106 -1.516418096D+05 2.630168946D+03-1.381358321D+01 5.216225190D-02-6.930494740D-05 4.469410390D-08-1.128496456D-11 8.995251050D+04 9.813118490D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8805.106 1.094594495D+06-2.602735739D+03 6.909456210D+00-6.405949890D-04 1.951732355D-07 -2.555902119D-11 1.053557323D-15 1.187807611D+05-1.949045025D+01 B2C Gurvich,1996a pt1 p110 pt2 p88. 2 g 9/98 B 2.00C 1.00 0.00 0.00 0.00 0 33.6327000 800432.614 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11723.114 -4.166519870D+04 5.797779520D+02 1.411017091D+00 1.174705713D-02-1.066474425D-05 4.717232620D-09-7.970013260D-13 9.196874200D+04 1.769254387D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11723.114 1.159241019D+06-4.567798810D+03 1.228672097D+01-2.500830701D-03 6.409979850D-07 -6.932935770D-11 2.672933741D-15 1.222442137D+05-5.199066186D+01 B2CL4 Gurvich,1996a pt1 p77 pt2 p54. 2 g10/97 B 2.00CL 4.00 0.00 0.00 0.00 0 163.4340000 -490000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21588.132 4.285555130D+04-7.280748810D+02 9.315763670D+00 2.331629623D-02-3.511247610D-05 2.464057658D-08-6.735479960D-12 -5.819023240D+04-1.622083878D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21588.132 -6.427987030D+05 5.078562990D+02 1.486725022D+01 2.026983515D-06 6.272718810D-09 -1.218822573D-12 7.241208410D-17 -6.820066000D+04-4.139110669D+01 B2F4 Gurvich,1996a pt1 p64 pt2 p41. 2 g10/97 B 2.00F 4.00 0.00 0.00 0.00 0 97.6156128 -1438000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17680.793 -5.971695640D+04 8.189425440D+02-6.437671290D-01 3.858966070D-02-4.313053190D-05 2.404463223D-08-5.393559350D-12 -1.790041225D+05 3.552179970D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17680.793 3.855865890D+04-2.928842655D+03 1.792063736D+01-9.523998270D-04 1.614708845D-07 -1.428613504D-11 5.218739670D-16 -1.613051924D+05-7.184803250D+01 B2H Adams,1989. Yu,1998. 2 g 7/00 B 2.00H 1.00 0.00 0.00 0.00 0 22.6299400 796262.497 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10115.597 8.775579740D+04-1.343931564D+03 9.832099150D+00-5.607137750D-03 5.730651050D-06 -2.266436197D-09 1.972352080D-13 1.009908698D+05-3.282461480D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10115.597 6.175545750D+05-2.627897466D+03 9.084905070D+00-5.389418330D-04 1.050714700D-07 -1.092459556D-11 4.684854660D-16 1.099537555D+05-3.164029910D+01 B2H2 Curtiss,1989a. Yu,1998. 2 g 7/00 B 2.00H 2.00 0.00 0.00 0.00 0 23.6378800 454677.939 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.239 1.421617322D+05-2.138011262D+03 1.317732399D+01-8.942658070D-03 1.127804935D-05 -5.787886200D-09 1.000813871D-12 6.372319250D+04-5.346982740D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10573.239 1.240614592D+06-5.368965020D+03 1.379292454D+01-1.136749748D-03 2.245617156D-07 -2.361530467D-11 1.022604572D-15 8.506511490D+04-6.435461300D+01 B2H3 Adams,1989. Yu,1998. 2 g 6/00 B 2.00H 3.00 0.00 0.00 0.00 0 24.6458200 351072.721 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11938.621 9.425147160D+04-1.075866284D+03 6.383999390D+00 1.167858327D-02-1.429661252D-05 1.128776882D-08-3.681325060D-12 4.635335080D+04-1.400002845D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11938.621 1.771506902D+06-7.872260930D+03 1.789447015D+01-1.709304785D-03 3.409575430D-07 -3.614543680D-11 1.575671409D-15 8.737711890D+04-9.054629460D+01 B2H3,db 2-Bridges. Adams,1989. Yu,1998. 2 g 7/00 B 2.00H 3.00 0.00 0.00 0.00 0 24.6458200 353408.227 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11911.227 6.064014840D+04-7.524466330D+02 5.584483840D+00 1.080468494D-02-8.649032810D-06 4.748333310D-09-1.309096028D-12 4.491792300D+04-8.873686820D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11911.227 1.497731017D+06-7.219314140D+03 1.750463766D+01-1.579698800D-03 3.164103470D-07 -3.367225150D-11 1.472919654D-15 8.324349670D+04-8.779549260D+01 B2H4 1-Bridge. Ruscic,1989b. Curtiss,1989b. 2 g 8/00 B 2.00H 4.00 0.00 0.00 0.00 0 25.6537600 211162.059 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12339.859 4.000132300D+04-3.071548876D+02 1.763071673D+00 2.646361882D-02-3.066168202D-05 2.163781936D-08-6.491835410D-12 2.581033714D+04 1.015267130D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12339.859 2.292078842D+06-1.059832517D+04 2.268612155D+01-2.363586598D-03 4.762173070D-07 -5.090100400D-11 2.233911590D-15 8.638591980D+04-1.246794566D+02 B2H4,db 2-Bridges.Ruscic,1989b. Curtiss,1989b. 2 g 7/00 B 2.00H 4.00 0.00 0.00 0.00 0 25.6537600 209932.448 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11528.648 -1.781496923D+04 5.716048040D+02-2.763085348D+00 3.125348696D-02-2.709524346D-05 1.341728634D-08-3.004352798D-12 2.158138307D+04 3.675872940D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11528.648 1.886854256D+06-1.010045614D+04 2.247110812D+01-2.319968667D-03 4.731879960D-07 -5.110673030D-11 2.262693782D-15 8.233487000D+04-1.237455797D+02 B2H5 1-Bridge. Ruscic,1989a. Trachtman,1990. 2 g 5/00 B 2.00H 5.00 0.00 0.00 0.00 0 26.6617000 254783.889 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12220.789 3.830965450D+04-4.066148050D+01-1.422523787D+00 3.674595270D-02-3.851989710D-05 2.444494440D-08-6.821722940D-12 3.008956452D+04 2.802425895D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12220.789 2.696691012D+06-1.320019835D+04 2.735260413D+01-2.961879012D-03 5.984999430D-07 -6.413748550D-11 2.821187823D-15 1.064524901D+05-1.559654379D+02 B2H5,db 2-Bridges. Ruscic,1989a. Trachtman,1990. 2 g 5/00 B 2.00H 5.00 0.00 0.00 0.00 0 26.6617000 275150.616 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11667.516 1.424446027D+04 4.204558200D+02-3.700451250D+00 3.672053100D-02-3.193503730D-05 1.695013434D-08-4.257038140D-12 3.046684683D+04 4.245495820D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11667.516 2.571729448D+06-1.356829858D+04 2.781376038D+01-3.192365030D-03 6.561165260D-07 -7.127333940D-11 3.169492650D-15 1.106370527D+05-1.597214457D+02 B2H6 Hf:Gurvich,1996a pt1 p37. Yu,1998. Duncan,1985. 2 g 5/00 B 2.00H 6.00 0.00 0.00 0.00 0 27.6696400 36600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.313 -1.052844558D+04 1.041795556D+03-8.960518860D+00 5.492480880D-02-5.305197050D-05 3.011904756D-08-7.688768300D-12 -9.259374350D+02 6.812592430D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.313 2.835765414D+06-1.567600163D+04 3.226122330D+01-3.738609730D-03 7.718806460D-07 -8.414454540D-11 3.752223380D-15 9.358378550D+04-1.920223395D+02 B2O Gurvich,1996a pt1 p19 pt2 p14. 2 g 9/98 B 2.00O 1.00 0.00 0.00 0.00 0 37.6214000 192798.018 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11783.018 -5.699546760D+04 1.018000465D+03-2.636481947D+00 2.746009279D-02-3.632432720D-05 2.406890217D-08-6.384129720D-12 1.703874394D+04 3.855346110D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11783.018 -1.628723220D+05-3.876289810D+02 7.787723520D+00-1.146822108D-04 2.528097612D-08 -2.893783941D-12 1.339210475D-16 2.263035354D+04-1.908513011D+01 B2O2 Gurvich,1996a pt1 p19 pt2 p15. 2 tpis96 B 2.00O 2.00 0.00 0.00 0.00 0 53.6208000 -457711.486 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.618 8.174391690D+04-1.732702797D+03 1.605560926D+01-2.160057288D-02 3.566854570D-05 -2.660198794D-08 7.531833240D-12 -4.899632900D+04-6.172702390D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.618 4.605789660D+05-2.990079203D+03 1.256764079D+01-7.850974950D-04 1.672537624D-07 -1.867694780D-11 8.486190670D-16 -4.015748150D+04-4.874413710D+01 B2O3 Gurvich,1996a pt1 p25 pt2 p18. 2 tpis96 B 2.00O 3.00 0.00 0.00 0.00 0 69.6202000 -835382.271 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14418.729 7.379611910D+04-1.263620592D+03 1.072681512D+01 3.841383720D-04 5.976058380D-06 -6.552891350D-09 2.123951064D-12 -9.628183140D+04-3.088078011D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14418.729 3.905035300D+05-3.691348210D+03 1.555502598D+01-9.707645510D-04 2.068887872D-07 -2.310858356D-11 1.050136734D-15 -8.263054410D+04-6.390863440D+01 B2(OH)4 Gurvich,1996a pt1 p52 pt2 p33. 2 g 9/98 B 2.00O 4.00H 4.00 0.00 0.00 0 89.6513600 -1254987.531 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19443.069 -1.728717249D+04 8.495913480D+02-8.715959570D+00 9.362362610D-02-1.278784165D-04 8.813671160D-08-2.400605571D-11 -1.564337133D+05 7.120169310D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19443.069 2.983925656D+06-1.207469577D+04 3.162610570D+01-5.163682440D-04-4.232093970D-08 1.671977280D-11-1.156366726D-15 -8.280976970D+04-1.653010498D+02 B2S Gurvich,1996a pt1 p100, pt2 p78. 2 g 9/98 B 2.00S 1.00 0.00 0.00 0.00 0 53.6870000 622260.705 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13182.705 6.638609300D+04-9.201185690D+02 8.699831340D+00 7.645589010D-04-3.709026030D-06 3.642373980D-09-1.197766071D-12 7.770375800D+04-2.251712444D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13182.705 -1.211501483D+05-6.473398450D+01 7.546825610D+00-1.820541450D-05 3.923951170D-09 -4.403862380D-13 2.003651718D-17 7.258531870D+04-1.394971229D+01 B2S2 Gurvich,1996a pt1 p100 pt2 p79. 2 tpis96 B 2.00S 2.00 0.00 0.00 0.00 0 85.7520000 138317.112 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14569.112 -7.061549970D+04 7.182944780D+02 1.919797788D+00 2.036407461D-02-2.309813846D-05 1.311616725D-08-2.996394781D-12 1.100829019D+04 1.855402586D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14569.112 -1.641535014D+05-7.742865640D+02 1.107731737D+01-2.313278554D-04 5.125614290D-08 -5.894081230D-12 2.738673834D-16 1.733003515D+04-3.359766998D+01 B2S3 Gurvich,1996a pt1 p102 pt2 p81. 2 tpis96 B 2.00S 3.00 0.00 0.00 0.00 0 117.8170000 17754.057 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19938.057 -3.431268500D+04 5.587615370D+02 3.414077410D+00 2.398333891D-02-2.841617637D-05 1.690005199D-08-4.060070710D-12 -3.027690575D+03 1.846767864D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19938.057 -1.905855086D+05-9.348342480D+02 1.369333613D+01-2.766647250D-04 6.110155800D-08 -7.008048570D-12 3.249524620D-16 2.906433760D+03-3.946870479D+01 B3H7,C2v C2v symmetry. Stanton,1989b. 2 g 8/00 B 3.00H 7.00 0.00 0.00 0.00 0 39.4885800 176019.139 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14818.439 1.086009469D+05-7.921536800D+02-9.577368040D-01 5.656119290D-02-6.405034500D-05 4.281322960D-08-1.227580455D-11 2.430638819D+04 2.102582666D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14818.439 3.598592140D+06-1.863701968D+04 3.993998830D+01-4.275410160D-03 8.705358820D-07 -9.385105020D-11 4.147865310D-15 1.272154092D+05-2.379769856D+02 B3H7,Cs Cs symmetry. Stanton,1989b. 2 g 8/00 B 3.00H 7.00 0.00 0.00 0.00 0 39.4885800 159318.322 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14083.322 5.298169330D+04 4.071745370D+02-9.635730530D+00 7.944312000D-02-9.306456820D-05 6.105147350D-08-1.685927691D-11 1.707069083D+04 6.873966560D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14083.322 3.281576450D+06-1.811096595D+04 3.963832460D+01-4.178424110D-03 8.526829060D-07 -9.209600240D-11 4.076496770D-15 1.213622564D+05-2.357090217D+02 B3H9 Hf:McKee,1990. Stanton,1989a. 2 g 7/00 B 3.00H 9.00 0.00 0.00 0.00 0 41.5044600 138908.800 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17329.935 8.483214900D+04-5.206163040D+02-4.665701210D-01 5.346983860D-02-4.155796820D-05 1.944135439D-08-4.541227350D-12 1.805101100D+04 2.110804198D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17329.935 3.863999500D+06-2.229433407D+04 4.875046150D+01-5.418449260D-03 1.125767651D-06 -1.233226406D-10 5.520348180D-15 1.422187123D+05-2.958240102D+02 B3N3H6 Borazole. Gurvich,1996a pt1 p107 pt2 p85. 2 tpis96 B 3.00N 3.00H 6.00 0.00 0.00 0 80.5007400 -512000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16221.348 -1.552621082D+05 4.010211270D+03-3.382491300D+01 1.624575582D-01-2.065528647D-04 1.368862991D-07-3.673470900D-11 -8.051253400D+04 1.995000751D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16221.348 3.739245170D+06-1.941238951D+04 4.445070030D+01-3.210308050D-03 5.717465420D-07 -5.486692140D-11 2.191943197D-15 4.758426160D+04-2.641156625D+02 B3O3CL3 Gurvich,1996a pt1 p80 pt2 p57. 2 tpis96 B 3.00O 3.00CL 3.00 0.00 0.00 0 186.7902000 -1635982.041 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24451.781 -4.284452800D+04 1.005623966D+03-4.556519630D+00 8.117967140D-02-1.038385803D-04 6.621422330D-08-1.695748504D-11 -2.040907277D+05 5.466113803D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24451.781 -7.414059810D+05-2.527447455D+03 2.687263667D+01-7.463389360D-04 1.646334110D-07 -1.886231553D-11 8.737926310D-16 -1.923509858D+05-1.185636255D+02 B3O3FCL2 Gurvich,1996a pt1 p89 pt2 p68. 2 tpis96 B 3.00O 3.00F 1.00CL 2.00 0.00 0 170.3356032 -1883807.681 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23448.139 -3.719120070D+04 8.673745890D+02-4.095778460D+00 7.815563970D-02-9.767035170D-05 6.097610090D-08-1.532880319D-11 -2.331383552D+05 5.198088158D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23448.139 -7.162360830D+05-2.851210308D+03 2.710953133D+01-8.400919640D-04 1.852318684D-07 -2.121694694D-11 9.827291560D-16 -2.202729252D+05-1.210679365D+02 B3O3F2CL Gurvich,1996a pt1 p89 pt2 p67. 2 tpis96 B 3.00O 3.00F 2.00CL 1.00 0.00 0 153.8810064 -2132816.827 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22260.991 -5.277015540D+04 1.104904696D+03-5.854181050D+00 7.953943100D-02-9.592660770D-05 5.799856310D-08-1.416698348D-11 -2.640400115D+05 6.071247222D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22260.991 -6.810787490D+05-3.370009020D+03 2.748953579D+01-9.905442560D-04 2.182908440D-07 -2.499573480D-11 1.157532106D-15 -2.472114785D+05-1.261501548D+02 B3O3F3 Gurvich,1996a pt1 p67 pt2 p44. 2 tpis96 B 3.00O 3.00F 3.00 0.00 0.00 0 137.4264096 -2382699.078 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21200.738 -7.251549780D+04 1.400996228D+03-7.906716200D+00 8.217161850D-02-9.633152660D-05 5.668194260D-08-1.349024305D-11 -2.953461728D+05 7.001536830D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21200.738 -6.629822910D+05-3.784946870D+03 2.779526578D+01-1.112096232D-03 2.450806704D-07 -2.806484980D-11 1.299750466D-15 -2.748865475D+05-1.315605015D+02 B4H4 Yu,1998. Mach,1994. 2 g 8/00 B 4.00H 4.00 0.00 0.00 0.00 0 47.2757600 326190.400 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14936.602 2.171791579D+05-2.598282557D+03 9.845440610D+00 3.026309140D-02-4.128334160D-05 3.089368344D-08-9.353384260D-12 5.079143480D+04-3.770757210D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14936.602 1.937200886D+06-1.078185932D+04 2.879625241D+01-2.401547707D-03 4.837756780D-07 -5.170490230D-11 2.269138182D-15 9.836595390D+04-1.561814117D+02 B4H10 Wagman,1982 p123. McKee,1990. Dain,1981. 2 g 5/00 B 4.00H 10.00 0.00 0.00 0.00 0 53.3234000 66100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15485.574 -3.296604820D+04 2.440532922D+03-2.685332563D+01 1.406499347D-01-1.586710574D-04 9.874594130D-08-2.601426018D-11 -3.091924018D+03 1.589905532D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15485.574 4.030474130D+06-2.560629762D+04 5.687233660D+01-6.178567860D-03 1.280621032D-06 -1.400254585D-10 6.258866560D-15 1.506009087D+05-3.520714200D+02 B4H12 Shen,1993. Yu,1998. 2 g 5/00 B 4.00H 12.00 0.00 0.00 0.00 0 55.3392800 188236.114 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21748.714 7.152170300D+04-1.590351575D+02-4.719771660D+00 8.811228900D-02-8.604946880D-05 5.123535510D-08-1.379865250D-11 2.194186547D+04 4.187897400D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21748.714 6.158360800D+06-3.202086730D+04 6.660443600D+01-7.406369280D-03 1.512993908D-06 -1.635619071D-10 7.245385140D-15 2.054586275D+05-4.142106860D+02 B5H9 Hf:Chase,1998 p303 3/65.McKee,1990.Beaudet,1988.Yu,1998. 2 g 6/00 B 5.00H 9.00 0.00 0.00 0.00 0 63.1264600 73220.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16052.677 8.998473720D+04 1.042533357D+02-1.195549834D+01 1.007310686D-01-9.866680210D-05 5.295535180D-08-1.232119583D-11 8.374341780D+03 7.663090480D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16052.677 3.169017620D+06-2.282503203D+04 5.512008980D+01-5.563411420D-03 1.157837073D-06 -1.270332301D-10 5.694262030D-15 1.334452571D+05-3.371060460D+02 Ba Gurvich,1996a. Moore,1971. Moore,1970a. Gordon,1999. 3 g10/97 BA 1.00 0.00 0.00 0.00 0.00 0 137.3270000 185000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.222563526D+03-3.407977850D+01 2.706751118D+00-6.382894490D-04 1.063003846D-06 -9.102624270D-10 3.148062219D-13 2.166549702D+04 5.102545880D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.926579228D+07 6.006501040D+04-6.633964130D+01 3.507565930D-02-7.807601830D-06 8.085126800D-10-3.199486918D-14 -3.589663720D+05 5.007583400D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.483452070D+08-2.925558261D+05 9.774888490D+01-1.345477126D-02 9.567239790D-07 -3.380662310D-11 4.727390540D-16 2.250335260D+06-7.968444410D+02 Ba+ Moore,1971. Gordon,1999. 3 g10/97 BA 1.00E -1.00 0.00 0.00 0.00 0 137.3264514 694049.528 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -5.423167550D+04 6.744680780D+02-8.940272500D-01 8.796642950D-03-1.222812901D-05 8.387953870D-09-2.037964358D-12 7.941774640D+04 2.607063698D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 8.794971850D+06-1.951817883D+04 1.485542861D+01-9.404233500D-04-7.031257790D-07 1.667412753D-10-1.070117310D-14 2.146800732D+05-9.228264190D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.055569557D+08 4.530799570D+04-5.410673220D-01-7.531497600D-04 1.295568595D-07 -6.013388590D-12 8.846178515D-17 -3.000874708D+05 4.370610780D+01 BaBr Gurvich,1996a pt1 p576 pt2 p437. 2 tpis96 BA 1.00BR 1.00 0.00 0.00 0.00 0 217.2310000 -75324.677 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10200.123 -6.912557440D+02-6.245500160D+01 4.796677650D+00-6.838004940D-04 1.043947680D-06 -7.441224300D-10 2.172187003D-13 -1.011349165D+04 5.196454870D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10200.123 -1.056014042D+06 1.034740207D+03 6.735729380D+00-3.784026300D-03 1.952196896D-06 -3.347831880D-10 1.893189803D-14 -1.950233645D+04-5.069279640D+00 BaBr2 Gurvich,1996a pt1 p579 pt2 p439. 2 tpis96 BA 1.00BR 2.00 0.00 0.00 0.00 0 297.1350000 -412514.741 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15485.759 -5.143374060D+03-3.870518460D+01 7.162446970D+00-3.696715310D-04 4.689715270D-07 -3.107902475D-10 8.363582050D-14 -5.153318260D+04 9.741407000D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15485.759 -8.928251210D+03-7.536558890D-01 7.000658210D+00-2.949821710D-07 7.092392110D-11 -8.670038100D-15 4.221742310D-19 -5.172669490D+04 1.910185706D+00 BaCL Gurvich,1996a pt1 p570 pt2 p433. 2 tpis96 BA 1.00CL 1.00 0.00 0.00 0.00 0 172.7800000 -136290.881 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9877.119 -2.661946867D+03-7.724996340D+01 4.746106050D+00-3.523548880D-04 3.999198350D-07 -1.936413749D-10 4.124048530D-14 -1.736328141D+04 3.904455084D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9877.119 -1.075410089D+06 1.209303069D+03 6.272558600D+00-3.288110310D-03 1.717751087D-06 -2.910607065D-10 1.632658438D-14 -2.779173737D+04-3.574185216D+00 BaCL+ Gurvich,1996a pt1 p572 pt2 p434. 2 g12/97 BA 1.00CL 1.00E -1.00 0.00 0.00 0 172.7794514 348697.630 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9668.230 -8.951556690D+02-1.334692684D+02 4.935416120D+00-7.574054510D-04 8.355724000D-07 -4.685258510D-10 1.095343103D-13 4.125155990D+04 1.896278378D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9668.230 -1.829198157D+04-2.931616688D+00 4.502280710D+00 3.671788490D-05 2.396147871D-09 5.479458600D-14 1.174342316D-18 4.055100150D+04 4.503765564D+00 BaCL2 Gurvich,1996a pt1 p575 pt2 p436. 2 tpis96 BA 1.00CL 2.00 0.00 0.00 0.00 0 208.2330000 -499301.387 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14599.113 -1.157501999D+03-2.054518828D+02 7.837514050D+00-1.867700704D-03 2.335378734D-06 -1.531373341D-09 4.088525090D-13 -6.115665280D+04-5.978149218D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14599.113 -2.216598768D+04-4.002483810D+00 7.003426740D+00-1.515820808D-06 3.611849210D-10 -4.386759060D-14 2.125803293D-18 -6.219095270D+04-1.132439694D+00 BaF Gurvich,1996a pt1 p562 pt2 p429. 2 tpis96 BA 1.00F 1.00 0.00 0.00 0.00 0 156.3254032 -318993.788 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9342.112 2.530317292D+04-4.716995100D+02 6.185036220D+00-3.366678800D-03 4.011834560D-06 -2.506578601D-09 6.477258160D-13 -3.731872140D+04-6.220715380D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9342.112 1.868380434D+06-7.071099600D+03 1.466959284D+01-6.995950200D-03 2.366313845D-06 -3.287734300D-10 1.647896238D-14 3.571780680D+03-6.662390920D+01 BaF+ Gurvich,1996a pt1 p566 pt2 p430. 2 g12/97 BA 1.00F 1.00E -1.00 0.00 0.00 0 156.3248546 134063.214 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9201.714 2.840719922D+04-4.863571820D+02 5.946058390D+00-2.429844077D-03 2.445346729D-06 -1.316757471D-09 2.974886320D-13 1.730639076D+04-5.951206930D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9201.714 -4.054423670D+04-1.701997704D+01 4.513055340D+00 2.632753508D-05 2.612088236D-09 -9.502197930D-14 6.515176160D-18 1.474486570D+04 2.783167711D+00 BaF2 Gurvich,1996a pt1 p569 pt2 p432. 2 tpis96 BA 1.00F 2.00 0.00 0.00 0.00 0 175.3238064 -812003.483 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13437.017 3.488395520D+04-7.648459560D+02 9.797750380D+00-5.756457510D-03 6.775603800D-06 -4.243614750D-09 1.093687692D-12 -9.590356450D+04-2.082035292D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13437.017 -5.508633660D+04-1.691114228D+01 7.013564880D+00-5.731909770D-06 1.321203959D-09 -1.565528167D-13 7.444983020D-18 -9.983529700D+04-4.389581490D+00 BaH Gurvich,1996a pt1 p554 pt2 p423. 2 tpis96 BA 1.00H 1.00 0.00 0.00 0.00 0 138.3349400 209535.105 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8731.105 -3.765268880D+04 6.986680120D+02-1.313524351D+00 1.460648882D-02-1.802974829D-05 1.133031115D-08-2.865589059D-12 2.097478889D+04 3.230802600D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8731.105 -6.755466570D+06 1.730700212D+04-1.136812458D+01 5.617744740D-03-3.180788850D-07 -1.052342502D-10 1.111101879D-14 -8.954070380D+04 1.182377538D+02 BaI Gurvich,1996a pt1 p581 pt2 p440. 2 tpis96 BA 1.00I 1.00 0.00 0.00 0.00 0 264.2314700 -10237.675 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10397.125 -4.186285540D+03 1.033094613D+01 4.428900230D+00 3.026019976D-04-2.591429408D-07 1.741605400D-10-3.370062760D-14 -2.636169733D+03 8.201924680D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10397.125 -3.533859660D+06 7.394258000D+03 1.285151488D+00-2.303429302D-03 2.214839289D-06 -4.681096810D-10 3.011371472D-14 -5.340229590D+04 3.710443870D+01 BaI2 Gurvich,1996a pt1 p584 pt2 p442. 2 tpis96 BA 1.00I 2.00 0.00 0.00 0.00 0 391.1359400 -288439.965 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15790.435 -4.241592730D+03-1.862214382D+01 7.078556750D+00-1.793922821D-04 2.281437677D-07 -1.514647881D-10 4.081498360D-14 -3.670351490D+04 3.163138970D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15790.435 -6.048224800D+03-3.622729450D-01 7.000317450D+00-1.425793502D-07 3.433349420D-11 -4.201754980D-15 2.047703474D-19 -3.679650750D+04 3.615475320D+00 BaO Gurvich,1996a pt1 p550 pt2 p419. 3 tpis96 BA 1.00O 1.00 0.00 0.00 0.00 0 153.3264000 -117948.392 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9014.108 3.764398500D+04-5.071555300D+02 5.392847280D+00-4.119324690D-04-6.527896620D-07 9.430588420D-10-3.436603030D-13 -1.275552614D+04-3.752213760D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9014.108 1.318481698D+07-3.854253250D+04 4.686741610D+01-2.188646633D-02 5.335677450D-06 -5.152304300D-10 1.433083400D-14 2.306902396D+05-3.028332772D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9014.108 -1.104748482D+09 3.561451690D+05-1.236258085D+01-2.812895475D-03 3.310897210D-07 -1.254960778D-11 1.696392420D-16 -3.157682531D+06 2.067297489D+02 BaO+ Gurvich,1996a pt1 p552 pt2 p421. 3 g11/98 BA 1.00O 1.00E -1.00 0.00 0.00 0 153.3258514 511704.686 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9469.786 3.566410970D+05-3.779246710D+03 1.673544137D+01-1.306611610D-02 2.686157445D-06 4.044077950D-09-2.016508813D-12 7.983268490D+04-7.285118550D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9469.786 -3.317679230D+05 1.594253495D+03 3.227247810D+00 5.722641500D-04-1.147415658D-07 1.382873231D-11-6.384437030D-16 5.025247610D+04 1.409092365D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9469.786 -3.283193020D+06 2.046049762D+03 4.048225140D+00 9.872145390D-05 7.763808620D-11 2.536329860D-13-1.334411326D-18 4.456858530D+04 8.528620900D+00 BaOH Gurvich,1996a pt1 p557 pt2 p425. 2 tpis96 BA 1.00O 1.00H 1.00 0.00 0.00 0 154.3343400 -224256.513 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11224.581 3.776231510D+04-8.891390220D+02 9.531718000D+00-5.458825900D-03 4.941783010D-06 -1.809327537D-09 2.050048305D-13 -2.441852965D+04-2.489410158D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11224.581 2.637336694D+06-8.365410400D+03 1.599803975D+01-5.098446050D-03 1.594657431D-06 -2.180478542D-10 1.084610688D-14 2.393550647D+04-7.490705790D+01 BaOH+ Gurvich,1996a pt1 p558 pt2 p426. 2 tpis96 BA 1.00O 1.00H 1.00E -1.00 0.00 0 154.3337914 202019.313 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11302.980 2.797632165D+04-7.680769400D+02 9.052978440D+00-4.368577900D-03 3.523497260D-06 -8.386360870D-10-6.475457470D-14 2.623280802D+04-2.264561641D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11302.980 8.766738430D+05-2.335819600D+03 7.973166060D+00 1.038679898D-04-6.319485780D-08 1.028729445D-11-5.741808570D-16 3.772517470D+04-1.930805001D+01 Ba(OH)2 Gurvich,1996a pt1 p561 pt2 p428. 2 tpis96 BA 1.00O 2.00H 2.00 0.00 0.00 0 171.3416800 -606666.472 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17388.725 5.702814900D+04-1.577384797D+03 1.659935325D+01-1.039598275D-02 9.664889600D-06 -3.673621440D-09 4.625784990D-13 -6.835158900D+04-5.851911700D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17388.725 1.762908112D+06-4.676205420D+03 1.395135494D+01 2.051842928D-04-1.257265530D-07 2.048917625D-11-1.144045777D-15 -4.545964410D+04-4.929457190D+01 BaS Gurvich,1996a pt1 p585 pt2 p444. 2 tpis96 BA 1.00S 1.00 0.00 0.00 0.00 0 169.3920000 38871.315 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9556.115 1.377075147D+04-3.293500560D+02 5.811545840D+00-2.848973760D-03 3.576336020D-06 -2.325649347D-09 6.172805310D-13 4.964432450D+03-3.497962615D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9556.115 6.104262070D+06-2.227617479D+04 3.597513510D+01-2.157793740D-02 7.319872350D-06 -1.089038636D-09 5.884101950D-14 1.404138006D+05-2.141776331D+02 Ba2 Gurvich,1996a pt1 p545 pt2 p417. 2 tpis96 BA 2.00 0.00 0.00 0.00 0.00 0 274.6540000 355964.337 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11359.137 -1.294177083D+04-7.276330080D+02 1.464866569D+01-3.966331650D-02 5.898711060D-05 -4.235300560D-08 1.189594362D-11 4.386712230D+04-4.145673670D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11359.137 2.160114547D+05 1.950676877D+02 2.253699771D+00 1.507750613D-04-4.742515000D-08 7.048951960D-12-3.547440170D-16 4.167762970D+04 2.375906459D+01 Be Hf:Cox,1989. Kramida,1997. Gordon,1999. 3 g11/97 BE 1.00 0.00 0.00 0.00 0.00 0 9.0121820 324000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -4.112901520D-04 5.364967360D-06 2.499999972D+00 7.569203690D-11-1.097852652D-13 8.002110240D-17-2.303022777D-20 3.822264590D+04 2.146172983D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -6.926285840D+05 2.466773005D+03-9.776613340D-01 2.458939515D-03-9.047950420D-07 1.587880407D-10-9.415600603D-15 2.300212917D+04 2.623234754D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.145833520D+08-2.254147519D+05 4.411437910D+01-3.022853591D-03 1.178346131D-07 -2.273387650D-12 1.196838345D-17 1.866686325D+06-3.752337400D+02 Be+ Moore,1971. Moore,1970a. Gordon,1999. 3 g 1/98 BE 1.00E -1.00 0.00 0.00 0.00 0 9.0116334 1229701.328 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.471528569D+05 2.839228698D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -9.478135980D+04 2.768325398D+02 2.191388413D+00 1.648824289D-04-4.280166820D-08 4.542350470D-12-6.270417825D-17 1.453850986D+05 5.055503840D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -2.321269508D+08 1.525464518D+05-3.651092580D+01 4.812692090D-03-2.928878120D-07 8.899649840D-12-1.055676610D-16 -1.052744318D+06 3.402173130D+02 Be++ Moore,1970a. Gordon,1999. 3 g 3/97 BE 1.00E -2.00 0.00 0.00 0.00 0 9.0110848 2993001.528 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.592279160D+05 2.145990203D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.592279160D+05 2.145990203D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.592279160D+05 2.145990203D+00 BeBr Gurvich,1996a pt1 p374 pt2 p300. 2 tpis96 BE 1.00BR 1.00 0.00 0.00 0.00 0 88.9161820 132446.308 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8971.108 3.746288060D+04-4.722339070D+02 5.039409040D+00 5.798853220D-04-1.937634343D-06 1.793372625D-09-5.672295580D-13 1.723135679D+04-2.573912886D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8971.108 8.217238140D+05-2.850509348D+03 8.017266020D+00-2.105663212D-03 6.849136340D-07 -9.989129320D-11 5.192456840D-15 3.229372870D+04-2.326810811D+01 BeBr2 Gurvich,1996a pt1 p377 pt2 p302. 2 tpis96 BE 1.00BR 2.00 0.00 0.00 0.00 0 168.8201820 -234062.499 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12837.501 -2.118698678D+04 2.090382611D+02 3.731171310D+00 1.115501549D-02-1.542821761D-05 1.052354444D-08-2.850006057D-12 -3.090456277D+04 9.458917720D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12837.501 -1.041331811D+05-1.543443092D+02 7.614465410D+00-4.556700630D-05 1.003180548D-08 -1.146879501D-12 5.301795380D-17 -2.984527608D+04-1.149360980D+01 BeCL Gurvich,1996a pt1 p369, pt2 p295. 2 tpis96 BE 1.00CL 1.00 0.00 0.00 0.00 0 44.4651820 56693.107 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8861.107 2.016138947D+04-1.413988978D+02 2.898223773D+00 6.069925510D-03-9.162038470D-06 6.612620660D-09-1.859126853D-12 6.626691440D+03 7.900181050D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8861.107 2.808845146D+05-1.103100122D+03 5.671189830D+00-5.443000450D-04 1.459036606D-07 -1.230971735D-11 9.900804760D-17 1.224649804D+04-8.382371370D+00 BeCL2 Gurvich,1996a pt1 p373 pt2 p298. 2 tpis96 BE 1.00CL 2.00 0.00 0.00 0.00 0 79.9181820 -361539.140 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12080.860 -2.229957657D+04 1.528781667D+02 3.714994710D+00 1.067776550D-02-1.397766942D-05 9.066693560D-09-2.350292311D-12 -4.590428230D+04 6.682555572D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12080.860 -1.154087460D+05-2.484300053D+02 7.685672140D+00-7.444960370D-05 1.649479787D-08 -1.895997075D-12 8.804973950D-17 -4.468747280D+04-1.500337407D+01 BeF Gurvich,1996a pt1 p363, pt2 p291. 2 tpis96 BE 1.00F 1.00 0.00 0.00 0.00 0 28.0105852 -170624.795 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8711.105 -4.664497230D+04 7.887178850D+02-1.463363201D+00 1.381790494D-02-1.591299964D-05 9.352931520D-09-2.229211181D-12 -2.522627476D+04 3.197634300D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8711.105 -1.857941543D+05 4.776082770D+01 4.269986020D+00 2.310668473D-04-6.657214920D-08 1.152149888D-11-6.335586440D-16 -2.257950960D+04-2.184787270D-01 BeF2 Gurvich,1996a pt1 p366 pt2 p293. 2 tpis96 BE 1.00F 2.00 0.00 0.00 0.00 0 47.0089884 -796588.236 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10879.764 7.490270240D+03-2.878053102D+02 5.434712820D+00 3.903233460D-03-2.214865601D-06 -1.965806119D-10 4.042362270D-13 -9.591615640D+04-5.616616920D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10879.764 -6.482018070D+04-7.684556060D+02 8.062860840D+00-2.227502549D-04 4.891598660D-08 -5.587886720D-12 2.583409761D-16 -9.395495490D+04-2.125660266D+01 BeH Gurvich,1996a pt1 p356, pt2 p286. 2 tpis96 BE 1.00H 1.00 0.00 0.00 0.00 0 10.0201220 342252.104 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.104 -1.615149125D+03-5.935286080D+01 4.507269100D+00-5.264189610D-03 1.145319967D-05 -9.247883590D-09 2.700364753D-12 4.030193040D+04-3.485117050D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.104 -2.424081636D+06 6.597398460D+03-3.626316480D+00 4.579634350D-03-1.163329056D-06 1.297785691D-10-5.291885810D-15 -2.489846221D+03 5.216018690D+01 BeH+ Chase,1998 p391 9/66. 3 g 1/01 BE 1.00H 1.00E -1.00 0.00 0.00 0 10.0195734 1178218.951 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.951 -3.220611020D+04 2.520229596D+02 3.207719570D+00-2.191287290D-03 6.902534490D-06 -5.769522630D-09 1.656414969D-12 1.392530660D+05 3.307044770D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.951 4.622341590D+05-1.760169629D+03 5.379905550D+00 2.742462444D-05-1.167208170D-07 3.557177910D-11-2.569695765D-15 1.515859734D+05-1.369222641D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8643.951 2.282300776D+08-1.214880850D+05 2.642762928D+01-1.410369386D-03 3.776812140D-08 6.975949060D-14-1.287263021D-17 1.127119075D+06-2.060147218D+02 BeH2 Martin,J.M.L.,1992. Martin,J.M.L.,1997. 2 g 4/01 BE 1.00H 2.00 0.00 0.00 0.00 0 11.0280620 161098.903 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9219.103 9.065314900D+04-1.320657220D+03 9.901308060D+00-1.255772231D-02 2.205704068D-05 -1.633609388D-08 4.505103240D-12 2.464561869D+04-3.635826750D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9219.103 6.074262010D+05-3.407534250D+03 9.792370360D+00-8.254614820D-04 1.915656246D-07 -1.962774813D-11 8.929908660D-16 3.793105200D+04-4.254653580D+01 BeI Gurvich,1996a pt1 p378, pt2 p303. 2 tpis96 BE 1.00I 1.00 0.00 0.00 0.00 0 135.9166520 207454.309 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9089.109 3.530054810D+04-5.190950260D+02 5.714505240D+00-1.409073640D-03 7.664772120D-07 -2.601945105D-11-8.230960640D-14 2.637903657D+04-5.140997840D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9089.109 -5.328206620D+05 1.139497861D+03 3.629171660D+00 1.704033769D-04 1.067048688D-07 -3.589457880D-11 2.722769560D-15 1.585474307D+04 9.370951270D+00 BeI2 Gurvich,1996a pt1 p380 pt2 p305. 2 tpis96 BE 1.00I 2.00 0.00 0.00 0.00 0 262.8211220 -64759.451 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13440.549 3.592726180D+02-4.866059010D+01 5.241571180D+00 7.830305060D-03-1.169525374D-05 8.389583910D-09-2.356636003D-12 -9.333220920D+03 2.896318281D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13440.549 -9.392372840D+04-8.959214380D+01 7.565554790D+00-2.577727326D-05 5.614265330D-09 -6.359663850D-13 2.917080336D-17 -9.814768620D+03-9.032042810D+00 BeN Chase,1998 p403. 2 j 6/63 BE 1.00N 1.00 0.00 0.00 0.00 0 23.0188820 427000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8725.221 -4.247783630D+04 7.590188900D+02-1.561469235D+00 1.496945721D-02-1.835608880D-05 1.146861461D-08-2.897470581D-12 4.683003320D+04 3.256973759D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8725.221 -5.909696160D+04-3.078649431D+02 4.727959150D+00-3.928158830D-05 2.006201069D-08 -2.300018068D-12 1.066101831D-16 5.156095710D+04-3.031380625D+00 BeO Gurvich,1996a pt1 p351, pt2 p280. 3 tpis96 BE 1.00O 1.00 0.00 0.00 0.00 0 25.0115820 128940.304 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.104 -4.869458320D+04 7.213473620D+02-3.784157320D-01 8.792203850D-03-7.070151260D-06 2.250175620D-09-2.799117872D-14 1.101466639D+04 2.574081184D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.104 -3.503472450D+07 1.055859473D+05-1.165011722D+02 6.477369480D-02-1.649656058D-05 2.005558400D-09-9.426891790D-14 -6.570018000D+05 8.640898030D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8688.104 -7.440106320D+07 4.309665300D+04-1.019586064D-01 2.617209088D-04-2.461810861D-08 1.124733698D-12-1.832802285D-17 -3.402379380D+05 4.487040230D+01 BeOH Gurvich,1996a pt1 p358 pt2 p288. 2 tpis96 BE 1.00O 1.00H 1.00 0.00 0.00 0 26.0195220 -99717.721 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10798.450 -3.853024520D+04 4.498059290D+02 1.532096459D+00 1.299912603D-02-1.708979996D-05 1.169968182D-08-3.163183710D-12 -1.559046567D+04 1.545542930D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10798.450 8.550330310D+05-2.646537838D+03 8.204784630D+00 1.110814513D-05-4.265364000D-08 7.926511920D-12-4.645419520D-16 3.121216271D+03-2.571641308D+01 BeOH+ Chase,1998 p393. 3 j12/75 BE 1.00O 1.00H 1.00E -1.00 0.00 0 26.0189734 759983.920 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9550.904 7.106119160D+04-8.068981600D+02 5.603107810D+00 4.932070860D-03-7.722847160D-06 5.910889810D-09-1.695201901D-12 9.440782420D+04-1.088099852D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9550.904 8.134874390D+05-2.814653683D+03 8.381145010D+00-6.942073280D-05-2.369535806D-08 5.678106380D-12-3.583253560D-16 1.073129932D+05-2.901093335D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9550.904 -6.279111750D+06 2.090044240D+03 7.025559910D+00 5.492111300D-05-3.446137200D-09 1.115947764D-13-1.461494242D-18 6.914837000D+04-1.732443156D+01 Be(OH)2 Gurvich,1996a pt1 p360 pt2 p290. 2 tpis96 BE 1.00O 2.00H 2.00 0.00 0.00 0 43.0268620 -638864.416 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15225.858 7.863089830D+03-7.397142250D+02 1.043303334D+01 4.514249530D-03-6.950601530D-06 5.777030040D-09-1.727199382D-12 -7.585676960D+04-3.301466610D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15225.858 1.722889403D+06-5.242477190D+03 1.486877785D+01 3.931498360D-05-8.920276310D-08 1.630912925D-11-9.505371140D-16 -4.642823840D+04-6.476804020D+01 BeS Gurvich,1996a pt1 p381 pt2 p307. 2 tpis96 BE 1.00S 1.00 0.00 0.00 0.00 0 41.0771820 247095.306 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8780.106 -7.390579080D+03 2.828134792D+02 6.552019400D-01 1.076012495D-02-1.398380157D-05 8.818418890D-09-2.110588578D-12 2.751593294D+04 1.980493561D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8780.106 -1.655708361D+07 5.431466120D+04-6.351859250D+01 3.964091990D-02-1.078978696D-05 1.394030343D-09-6.936955040D-14 -3.121559628D+05 4.803454935D+02 Be2 Gurvich,1996a pt1 p346 pt2 p277. 2 tpis96 BE 2.00 0.00 0.00 0.00 0.00 0 18.0243640 637543.318 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.118 -1.580873810D+05 2.035567774D+03-3.691580630D+00 1.028818435D-02-9.603854510D-06 4.707519420D-09-9.374688790D-13 6.526968370D+04 4.879324990D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.118 1.010034484D+05 1.414207488D+02 2.292070182D+00 1.543331824D-04-5.801043000D-08 1.003129697D-11-5.682818340D-16 7.550139730D+04 1.238758616D+01 Be2CL4 Gurvich,1996a pt1 p374 pt2 p299. 2 tpis96 BE 2.00CL 4.00 0.00 0.00 0.00 0 159.8363640 -819604.973 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22641.384 1.216152589D+05-2.000824823D+03 1.723384275D+01 5.810448280D-03-1.362970089D-05 1.156602362D-08-3.552255800D-12 -9.206475470D+04-6.137959774D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22641.384 -3.354920080D+05-2.316199283D+02 1.617047912D+01-6.734405950D-05 1.472073032D-08 -1.672352806D-12 7.688773970D-17 -1.031075197D+05-5.047009374D+01 Be2F4 Gurvich,1996a pt1 p368 pt2 p294. 2 tpis96 BE 2.00F 4.00 0.00 0.00 0.00 0 94.0179768 -1731699.842 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19834.508 -6.327701870D+03-6.902533720D+01 5.470937230D+00 3.097341347D-02-4.094310060D-05 2.668113685D-08-6.942909560D-12 -2.105979269D+05-2.073546195D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19834.508 -3.681834950D+05-9.439191480D+02 1.670099855D+01-2.797974015D-04 6.178061720D-08 -7.083080190D-12 3.282791040D-16 -2.089045725D+05-6.092665760D+01 Be2O Gurvich,1996a pt1 p353 pt2 p282. 2 tpis96 BE 2.00O 1.00 0.00 0.00 0.00 0 34.0237640 -37033.803 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11190.386 -4.263673570D+02-1.159556261D+02 4.082677770D+00 1.015885064D-02-1.326015538D-05 8.488955360D-09-2.168039077D-12 -5.362258120D+03 1.253737886D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11190.386 -1.412646378D+05-3.498644590D+02 7.760932680D+00-1.044953518D-04 2.313342334D-08 -2.657722263D-12 1.233820439D-16 -5.172385490D+03-1.854887619D+01 Be2OF2 Chase,1998 p417. 2 j 6/66 BE 2.00O 1.00F 2.00 0.00 0.00 0 72.0205704 -1204574.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16584.874 -2.783491921D+04 1.782881461D+02 4.094251360D+00 2.270142496D-02-2.672688189D-05 1.572575618D-08-3.736070580D-12 -1.480081903D+05 7.353494770D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16584.874 -2.281826506D+05-1.130355396D+03 1.383400563D+01-3.316080640D-04 7.304921010D-08 -8.362704380D-12 3.872184980D-16 -1.431390587D+05-4.739150230D+01 Be2O2 Gurvich,1996a pt1 p354 pt2 p283. 2 tpis96 BE 2.00O 2.00 0.00 0.00 0.00 0 50.0231640 -411635.309 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10928.932 -3.031719530D+04 1.163353177D+03-8.733155950D+00 5.372002930D-02-7.279439190D-05 4.894928250D-08-1.312147056D-11 -5.546936880D+04 6.953282640D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10928.932 -3.960576640D+05-9.074948830D+02 1.067160422D+01-2.670905218D-04 5.877629990D-08 -6.718664090D-12 3.105949075D-16 -4.861114330D+04-3.616546890D+01 Be3O3 Gurvich,1996a pt1 p355 pt2 p284. 2 tpis96 BE 3.00O 3.00 0.00 0.00 0.00 0 75.0347460 -1023720.628 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15125.733 -2.738072346D+04 8.743832600D+02-6.599606120D+00 6.533021140D-02-8.762305740D-05 5.817244790D-08-1.540600500D-11 -1.284679012D+05 5.837203120D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15125.733 -5.890809360D+05-1.392823588D+03 1.703450699D+01-4.127330740D-04 9.107529150D-08 -1.043465231D-11 4.833053770D-16 -1.219045534D+05-7.000614510D+01 Be4O4 Gurvich,1996a pt1 p356 pt2 p285. 2 tpis96 BE 4.00O 4.00 0.00 0.00 0.00 0 100.0463280 -1649294.582 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15833.899 -6.893255640D+04 1.687565069D+03-1.479616594D+01 1.007319774D-01-1.291057622D-04 8.243136760D-08-2.111283987D-11 -2.072877151D+05 1.002507262D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15833.899 -8.841338460D+05-2.726394165D+03 2.402941774D+01-8.114675460D-04 1.794255972D-07 -2.059359498D-11 9.552905330D-16 -1.923710587D+05-1.136620750D+02 Br Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. 3 g 3/97 BR 1.00 0.00 0.00 0.00 0.00 0 79.9040000 111870.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -3.700293910D+03 6.145215420D+01 2.092120721D+00 1.376818870D-03-2.445566658D-06 2.050975161D-09-5.144249091D-13 1.242508647D+04 8.996166200D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -4.789717400D+06 1.692051999D+04-2.024085357D+01 1.395620355D-02-3.656230560D-06 4.489781000D-10-2.122507526D-14 -9.207054960D+04 1.661695929D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.240248003D+08 7.034034730D+04-1.023087313D+01 1.373755814D-03-7.476473480D-08 2.160883187D-12-2.659054603D-17 -5.563101070D+05 1.226657143D+02 Br+ Moore,1971. Moore,1970a. Gordon,1999. 3 g10/97 BR 1.00E -1.00 0.00 0.00 0.00 0 79.9034514 1257927.034 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.434 3.981187420D+04-4.751581470D+02 4.734578980D+00-5.169324790D-03 5.905857520D-06 -2.885129283D-09 5.054894290D-13 1.529052046D+05-5.769283220D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.434 1.741149829D+06-5.455465670D+03 8.470663350D+00-2.683465574D-03 6.590454560D-07 -7.953770300D-11 3.735898818D-15 1.851781643D+05-3.637909030D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.434 -6.174903280D+07 3.641704160D+04-5.739744680D+00 1.067497350D-03-7.127689890D-08 2.155618820D-12-1.769476126D-17 -1.399767498D+05 7.931577700D+01 Br- Hotop,1985. Gordon,1999. 3 g10/97 BR 1.00E 1.00 0.00 0.00 0.00 0 79.9045486 -219000.472 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.708492743D+04 5.419556170D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.708492743D+04 5.419556170D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.708492743D+04 5.419556170D+00 BrCL Gurvich,1989 pt1 p213 pt2 p112. 2 tpis89 BR 1.00CL 1.00 0.00 0.00 0.00 0 115.3570000 14789.113 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9407.113 1.653291583D+04-3.578769280D+02 5.700622160D+00-2.201257188D-03 2.415146969D-06 -1.371032976D-09 3.227803420D-13 2.252619279D+03-4.155659669D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9407.113 -1.284863067D+05-1.138379626D+03 7.964040800D+00-3.438056670D-03 1.524999514D-06 -2.761469114D-10 1.694450407D-14 5.938264260D+03-1.925044389D+01 BrF Gurvich,1989 pt1 p208 pt2 p109. 2 tpis89 BR 1.00F 1.00 0.00 0.00 0.00 0 98.9024032 -58851.445 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9021.108 3.836143190D+04-5.184611970D+02 5.458327050D+00-5.656843100D-04-4.121311970D-07 7.859913480D-10-3.036161520D-13 -5.595539910D+03-4.901129500D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9021.108 3.771388470D+06-1.267493430D+04 2.080555930D+01-1.026359360D-02 3.308203590D-06 -4.903192250D-10 2.648275080D-14 7.062609720D+04-1.130253600D+02 BrF3 Gurvich,1989 pt1 p211 pt2 p110. 2 tpis89 BR 1.00F 3.00 0.00 0.00 0.00 0 136.8992096 -255600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14711.620 1.116455127D+05-1.959424330D+03 1.526220126D+01-7.999362300D-03 6.982030260D-06 -3.242757960D-09 6.164751460D-13 -2.345341551D+04-5.522633600D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14711.620 -1.886532240D+05-8.245232970D+01 1.006180694D+01-2.477319092D-05 5.478576860D-09 -6.282655260D-13 2.910628214D-17 -3.386800370D+04-2.298937369D+01 BrF5 Gurvich,1989 pt1 p212 pt2 p111. 2 tpis89 BR 1.00F 5.00 0.00 0.00 0.00 0 174.8960160 -428800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19174.543 2.211366805D+05-4.024809220D+03 2.734900212D+01-1.832254979D-02 1.721754649D-05 -8.753508630D-09 1.860196959D-12 -3.537447670D+04-1.244296466D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19174.543 -3.757647640D+05-1.575896472D+02 1.611869838D+01-4.776497800D-05 1.059755365D-08 -1.218527723D-12 5.657535450D-17 -5.667266800D+04-5.540839310D+01 BrO Chase,1996a. 2 j 3/96 BR 1.00O 1.00 0.00 0.00 0.00 0 95.9034000 125800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.000 1.455431116D+04 1.225152439D+02-3.058728672D-01 2.117309202D-02-3.494261190D-05 2.622639719D-08-7.508059540D-12 1.389149932D+04 2.527867438D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.000 -2.392612795D+06 6.932793130D+03-2.513183892D+00 3.446544560D-03-7.569536840D-07 6.514291340D-11-1.715768736D-15 -3.084499064D+04 5.361048360D+01 OBrO Chase,1996a. 2 j 3/96 BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 151954.526 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11394.630 3.470213230D+04-3.401341820D+02 3.932251620D+00 1.215938586D-02-1.901501702D-05 1.398631495D-08-3.992899760D-12 1.875955788D+04 6.361235180D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11394.630 -1.624504660D+05-1.453689372D+02 7.105822130D+00-4.141362070D-05 8.981833260D-09 -1.013712869D-12 4.635133140D-17 1.650075386D+04-9.111817920D+00 BrOO Chase,1996a. 2 j 3/96 BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 108000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.660 -4.417619900D+04 4.959637160D+02 3.239884950D+00 5.941502110D-03-3.402696770D-06 -3.444778160D-11 4.811957950D-13 8.815221980D+03 1.607446878D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.660 6.172483480D+03-6.585049660D+02 7.483955330D+00-1.920530746D-04 4.226946170D-08 -4.837392610D-12 2.239741320D-16 1.460353470D+04-9.850380240D+00 BrO3 Chase,1996a. 2 j 3/96 BR 1.00O 3.00 0.00 0.00 0.00 0 127.9022000 220820.685 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.841 1.063901881D+05-1.501928813D+03 9.703657430D+00 8.133000760D-03-1.531857845D-05 1.199117619D-08-3.512747870D-12 3.233135990D+04-2.735125430D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.841 -2.822851113D+05-2.358973461D+02 1.017525279D+01-6.978451050D-05 1.535701661D-08 -1.754454950D-12 8.104100150D-17 2.401140140D+04-2.588197197D+01 Br2 Gurvich,1989 pt1 p200 pt2 p104. 2 tpis89 BR 2.00 0.00 0.00 0.00 0.00 0 159.8080000 30910.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.117 7.497047540D+03-2.350884557D+02 5.491934320D+00-2.227573303D-03 2.932401703D-06 -1.954889514D-09 5.312307890D-13 3.521475050D+03-1.964151570D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.117 -4.311698570D+06 1.111268634D+04-5.555775610D+00 3.630516590D-03-2.754164226D-07 -6.217506760D-11 7.375341620D-15 -7.036584160D+04 7.878478020D+01 BrBrO Chase,1996a. 2 j 3/96 BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 168000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13137.498 1.617498037D+04-2.464406776D+02 5.912858450D+00 4.980354280D-03-8.099958250D-06 6.072776260D-09-1.753715313D-12 1.974012093D+04 2.009704963D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13137.498 -8.537101750D+04-6.487046070D+01 7.047159350D+00-1.843088186D-05 3.992267860D-09 -4.500687950D-13 2.055867395D-17 1.821566655D+04-3.162186125D+00 BrOBr Chase,1996a. 2 j 3/96 BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 107639.006 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12399.058 6.405068910D+04-1.062722566D+03 9.907866290D+00-4.470492470D-03 3.913701070D-06 -1.805444867D-09 3.366132550D-13 1.642921537D+04-2.350319399D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12399.058 -9.686660250D+04-3.957395270D+01 7.029434380D+00-1.171881908D-05 2.576958549D-09 -2.941186078D-13 1.357198784D-17 1.076942321D+04-5.697779380D+00 C Hf:Douglas,1955. Moore,1970b. Gordon,1999. 3 g 7/97 C 1.00 0.00 0.00 0.00 0.00 0 12.0107000 716680.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6535.895 6.495031470D+02-9.649010860D-01 2.504675479D+00-1.281448025D-05 1.980133654D-08 -1.606144025D-11 5.314483411D-15 8.545763110D+04 4.747924288D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6535.895 -1.289136472D+05 1.719528572D+02 2.646044387D+00-3.353068950D-04 1.742092740D-07 -2.902817829D-11 1.642182385D-15 8.410597850D+04 4.130047418D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6535.895 4.432528010D+08-2.886018412D+05 7.737108320D+01-9.715281890D-03 6.649595330D-07 -2.230078776D-11 2.899388702D-16 2.355273444D+06-6.405123160D+02 C+ Moore,1970b. Gordon,1999. 3 g 6/98 C 1.00E -1.00 0.00 0.00 0.00 0 12.0101514 1809444.482 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6649.282 2.258535929D+03-1.574575687D+00 2.503637730D+00-5.202878370D-06 4.516908390D-09 -2.181431053D-12 4.495047033D-16 2.168951913D+05 4.345699505D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6649.282 1.255112551D+04-3.411874670D+01 2.543383218D+00-2.805120849D-05 9.751641970D-09 -1.736855394D-12 1.246191931D-16 2.171001786D+05 4.063913515D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6649.282 5.618135320D+05-6.047058900D+03 5.884541470D+00-7.211894530D-04 6.823484110D-08 -2.599878590D-12 3.633868358D-17 2.581370458D+05-2.280019759D+01 C- Hotop,1985. Gordon,1999. 3 g 3/98 C 1.00E 1.00 0.00 0.00 0.00 0 12.0112486 588314.236 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6218.836 4.671291530D+00-1.986169369D-03 2.500008638D+00-1.976750928D-08 2.478947477D-11 -1.610664044D-14 4.236506810D-18 7.001218550D+04 4.879570141D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6218.836 4.253175720D+00 5.778186480D-04 2.499999424D+00 2.836136231D-10-7.327253420D-14 9.478507810D-18-4.830487320D-22 7.001217170D+04 4.879624211D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6218.836 1.223289007D+01-5.196185830D-03 2.500001344D+00-1.743497251D-10 1.206609009D-14 -4.252419790D-19 5.992333270D-24 7.001221630D+04 4.879608421D+00 CBr Gurvich,1991 pt1 p157 pt2 p137. 2 tpis91 C 1.00BR 1.00 0.00 0.00 0.00 0 91.9147000 490431.816 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9615.116 4.324446880D+03-1.596366559D+02 4.857856590D+00-4.389439160D-04 4.408863630D-07 -2.281330618D-10 5.445618220D-14 5.847677250D+04 1.351169646D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9615.116 1.021862102D+06-3.243484360D+03 8.388226560D+00-2.242155508D-03 6.988355370D-07 -9.719134370D-11 4.716976240D-15 7.805924060D+04-2.518386915D+01 CBr2 Gurvich,1991 pt1 p159 pt2 p138. 2 tpis91 C 1.00BR 2.00 0.00 0.00 0.00 0 171.8187000 336623.319 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12196.819 7.248197840D+04-1.128261230D+03 9.822303380D+00-3.872748100D-03 2.904819596D-06 -1.061380159D-09 1.297474642D-13 4.437771600D+04-2.361121795D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12196.819 -7.441431410D+05 4.215427830D+02 8.796797740D+00-2.726562507D-03 1.336438546D-06 -2.304854483D-10 1.337493953D-14 3.364618140D+04-1.599565135D+01 CBr3 Gurvich,1991 pt1 p160 pt2 p139. 2 tpis91 C 1.00BR 3.00 0.00 0.00 0.00 0 251.7227000 235000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15582.455 8.563516260D+04-1.275764123D+03 1.117190031D+01 2.341705749D-03-6.540671410D-06 5.736717140D-09-1.777823046D-12 3.243215890D+04-2.766468801D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15582.455 -1.926498949D+05-1.324072178D+02 1.009808665D+01-3.895040820D-05 8.550445010D-09 -9.747493680D-13 4.494245590D-17 2.541576129D+04-1.866868947D+01 CBr4 Kudchadker,1975. 2 g 8/99 C 1.00BR 4.00 0.00 0.00 0.00 0 331.6267000 79500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20373.314 1.023083739D+05-1.735600709D+03 1.651317914D+01-3.147664747D-03 2.924135486D-07 1.360605681D-09-6.431758650D-13 1.500502543D+04-5.536476760D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20373.314 -2.059785072D+05-1.048517002D+02 1.307772550D+01-3.086857556D-05 6.775309810D-09 -7.721837540D-13 3.559218240D-17 5.615893940D+03-3.283787630D+01 CCL Hf:Kumaran,1997. Gurvich,1991 pt1 p106 pt2 p81. 2 g 8/99 C 1.00CL 1.00 0.00 0.00 0.00 0 47.4637000 432611.058 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9395.113 1.707070049D+04-1.463803497D+01 2.334108251D+00 7.202099130D-03-1.034120045D-05 7.228106700D-09-1.985123755D-12 5.123350300D+04 1.200820386D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9395.113 5.900507630D+05-2.075311460D+03 6.880017230D+00-1.294796228D-03 3.883137980D-07 -5.006981630D-11 2.218229619D-15 6.358922050D+04-1.610664472D+01 CCLBr3 Gurvich,1991 pt1 p171 pt2 p152. 2 tpis91 C 1.00CL 1.00BR 3.00 0.00 0.00 0 287.1757000 65000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19568.242 1.021596752D+05-1.746281176D+03 1.598215634D+01-1.350975234D-03-2.330039129D-06 3.201856270D-09-1.150412393D-12 1.341967771D+04-5.285079043D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19568.242 -2.282709343D+05-1.277037936D+02 1.309470658D+01-3.763326710D-05 8.264715600D-09 -9.424237560D-13 4.345940760D-17 3.930463310D+03-3.315414033D+01 CCL2 Hf:Kumaran,1997. Jacox,1994. Shin,1990. 2 g 8/99 C 1.00CL 2.00 0.00 0.00 0.00 0 82.9167000 222940.147 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11422.758 7.509623150D+04-1.034728559D+03 8.061704540D+00 1.487134213D-03-4.564817110D-06 3.954885810D-09-1.166197091D-12 3.052409293D+04-1.739691692D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11422.758 -6.437455170D+06 1.958413353D+04-1.604038625D+01 1.238833906D-02-3.013367274D-06 3.473468920D-10-1.553272793D-14 -9.961242160D+04 1.556949315D+02 CCL2Br2 Gurvich,1991 pt1 p170 pt2 p151. 2 tpis91 C 1.00CL 2.00BR 2.00 0.00 0.00 0 242.7247000 10000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18691.912 1.018495619D+05-1.740854039D+03 1.521338304D+01 1.128256510D-03-5.875405490D-06 5.659886970D-09-1.821576512D-12 6.918572190D+03-5.015385819D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18691.912 -2.553347012D+05-1.598005477D+02 1.311860930D+01-4.717443870D-05 1.036912808D-08 -1.183321687D-12 5.460612690D-17 -2.588636980D+03-3.461705319D+01 CCL3 Hf:Hudgens,1991. TRC(12/93) tuv7270. 2 n12/93 C 1.00CL 3.00 0.00 0.00 0.00 0 118.3697000 71128.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14400.000 3.414471650D+04-5.547969730D+02 6.845544390D+00 1.242006495D-02-2.036896881D-05 1.554979993D-08-4.568940110D-12 9.388568820D+03-7.143598465D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14400.000 -5.427572540D+05 6.809020620D+02 9.047723620D+00 1.324277766D-04 6.301263040D-08 -2.656639200D-11 2.105668053D-15 3.866216150D+02-1.528745849D+01 CCL3Br Gurvich,1991 pt1 p169 pt2 p150. 2 tpis91 C 1.00CL 3.00BR 1.00 0.00 0.00 0 198.2737000 -43000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17984.549 1.049668463D+05-1.793828482D+03 1.489250892D+01 2.397128310D-03-7.789615470D-06 7.016617110D-09-2.196069746D-12 9.101349310D+02-5.058348139D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17984.549 -2.772324186D+05-1.840310333D+02 1.313673812D+01-5.443910010D-05 1.197658923D-08 -1.367818632D-12 6.316164790D-17 -8.895857690D+03-3.669528209D+01 CCL4 Gurvich,1991 pt1 p111 pt2 p84. 2 tpis91 C 1.00CL 4.00 0.00 0.00 0.00 0 153.8227000 -95600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17158.512 1.093385626D+05-1.861731846D+03 1.449632467D+01 3.949485160D-03-1.010805379D-05 8.645514170D-09-2.642368852D-12 -4.948006230D+03-5.180284750D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17158.512 -3.043078255D+05-2.168170491D+02 1.316132386D+01-6.431124890D-05 1.416482497D-08 -1.619343320D-12 7.483974350D-17 -1.512320070D+04-3.996844300D+01 CF Hf:TRC(6/88) w6950. Gurvich,1991 pt1 p74 pt2 p55. 2 tpis91 C 1.00F 1.00 0.00 0.00 0.00 0 31.0091032 242300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9065.109 -4.582786680D+04 7.972635890D+02-1.364936319D+00 1.312359375D-02-1.457012892D-05 8.253276680D-09-1.896351845D-12 2.438259620D+04 3.248065280D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9065.109 -1.329807100D+05-1.214340891D+02 4.452413620D+00 1.293786948D-04-3.670550590D-08 6.590212390D-12-3.731261610D-16 2.815934108D+04-6.640468730D-01 CF+ Chase,1998 p579 12/70. 2 g12/99 C 1.00F 1.00E -1.00 0.00 0.00 0 31.0085546 1145564.099 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 -5.975213200D+04 9.276863650D+02-1.866581982D+00 1.384340912D-02-1.513428860D-05 8.518556340D-09-1.959577655D-12 1.323519410D+05 3.412013190D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 -8.053762780D+04-3.390275090D+02 4.708373500D+00-3.963148310D-05 2.497996218D-08 -5.236790430D-12 5.313949130D-16 1.381337068D+05-3.920514730D+00 CFBr3 Gurvich,1991 pt1 p166 pt2 p146. 2 tpis91 C 1.00F 1.00BR 3.00 0.00 0.00 0 270.7211032 -120000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18243.104 5.149244280D+04-9.364796640D+02 1.044260886D+01 1.205370047D-02-1.876290291D-05 1.344488618D-08-3.730545760D-12 -1.243246293D+04-2.363948551D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18243.104 -2.729158956D+05-3.328164650D+02 1.324822519D+01-9.927077540D-05 2.193640054D-08 -2.515424945D-12 1.165680878D-16 -1.730185479D+04-3.626818430D+01 CFCL Hf:Gurvich,1991 pt1 p135 pt2 p107. Jacox,1994. 2 g 9/99 C 1.00F 1.00CL 1.00 0.00 0.00 0 66.4621032 25845.774 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10902.382 1.541997945D+04-8.274039810D+01 2.501701822D+00 1.390738086D-02-1.895734700D-05 1.261934581D-08-3.333453820D-12 2.411755114D+03 1.331517094D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10902.382 -2.681630077D+05-2.328091539D+00 6.834633830D+00 1.565270633D-04-5.967755160D-08 9.820924460D-12-5.058897210D-16 3.017669604D+02-9.005085129D+00 CFCLBr2 Gurvich,1991 pt1 p175 pt2 p158. 2 tpis91 C 1.00F 1.00CL 1.00BR 2.00 0.00 0 226.2701032 -175000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 5.898799740D+04-1.050714861D+03 1.039349401D+01 1.273690622D-02-1.999097478D-05 1.438204230D-08-4.000130350D-12 -1.837799602D+04-2.417479131D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 -2.960811596D+05-3.531276200D+02 1.326346169D+01-1.053860298D-04 2.329085080D-08 -2.670979639D-12 1.237844667D-16 -2.387594306D+04-3.684977271D+01 CFCL2 Gurvich,1991 pt1 p138 pt2 p110. 2 tpis91 C 1.00F 1.00CL 2.00 0.00 0.00 0 101.9151032 -105000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13216.954 2.611398792D+04-3.353565900D+02 4.094673080D+00 1.960244711D-02-2.762775193D-05 1.880124302D-08-5.047410300D-12 -1.251298871D+04 6.870882561D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13216.954 -2.653118323D+05-4.469724170D+02 1.033334881D+01-1.333673368D-04 2.948755634D-08 -3.383306200D-12 1.568746348D-16 -1.393160489D+04-2.556817972D+01 CFCL2Br Gurvich,1991 pt1 p175 pt2 p157. 2 tpis91 C 1.00F 1.00CL 2.00BR 1.00 0.00 0 181.8191032 -235000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 6.529959220D+04-1.135235485D+03 1.009526872D+01 1.401380147D-02-2.191705096D-05 1.573404132D-08-4.369340340D-12 -2.504488145D+04-2.451093103D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 -3.215455050D+05-3.884129620D+02 1.328990796D+01-1.160048581D-04 2.564498787D-08 -2.941639768D-12 1.363542881D-16 -3.097421144D+04-3.871356695D+01 CFCL3 Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p140 pt2 p112. 2 g 7/99 C 1.00F 1.00CL 3.00 0.00 0.00 0 137.3681032 -283700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 7.400174000D+04-1.252282466D+03 1.001327229D+01 1.475107601D-02-2.315635251D-05 1.664207025D-08-4.622929960D-12 -3.020508601D+04-2.708387087D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 -3.450464780D+05-4.177821450D+02 1.331196736D+01-1.248759531D-04 2.761391353D-08 -3.168207640D-12 1.468834601D-16 -3.674067190D+04-4.156886057D+01 CF2 Hf:TRC(6/88) w6950. Jacox,1998. 2 g 9/99 C 1.00F 2.00 0.00 0.00 0.00 0 50.0075064 -186600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10350.912 -3.797026270D+04 8.731800030D+02-3.460191570D+00 2.746253741D-02-3.474621900D-05 2.204470693D-08-5.621750850D-12 -2.746797157D+04 4.456778070D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10350.912 -1.086428547D+05-5.854989140D+02 7.018648950D+00 3.929186150D-04-2.603822675D-07 6.142196390D-11-4.172833260D-15 -2.152945157D+04-1.356143285D+01 CF2+ Chase,1998 p583 12/70. Jacox,1994. 2 g 9/99 C 1.00F 2.00E -1.00 0.00 0.00 0 50.0069578 949341.299 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10341.999 -2.892373827D+04 6.049354610D+02-9.721866660D-01 1.808478341D-02-1.980065782D-05 1.101640055D-08-2.500457119D-12 1.102755670D+05 3.247591470D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10341.999 -6.488966070D+04-1.064283593D+03 7.785702100D+00-3.158347626D-04 7.130804080D-08 -8.533183590D-12 4.251638820D-16 1.178446465D+05-1.819424707D+01 CF2Br2 Gurvich,1991 pt1 p166 pt2 p145. 2 tpis91 C 1.00F 2.00BR 2.00 0.00 0.00 0 209.8155064 -380000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 1.261404028D+04-2.815725114D+02 5.098032130D+00 2.502548939D-02-3.438853190D-05 2.297615553D-08-6.080161430D-12 -4.642763750D+04 3.094167118D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 -3.327669300D+05-6.184352490D+02 1.346170049D+01-1.849172548D-04 4.092591340D-08 -4.699810430D-12 2.180811799D-16 -4.715186610D+04-4.105369240D+01 CF2CL Gurvich,1991 pt1 p136 pt2 p108. 2 tpis91 C 1.00F 2.00CL 1.00 0.00 0.00 0 85.4605064 -275000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12432.273 8.914558350D+03-1.768816959D+01 1.607015025D+00 2.473626554D-02-3.270738940D-05 2.126351830D-08-5.509831110D-12 -3.427306250D+04 1.929680690D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12432.273 -2.802346654D+05-6.860314850D+02 1.051143635D+01-2.046954963D-04 4.528897180D-08 -5.200229030D-12 2.412971450D-16 -3.308179480D+04-2.874899785D+01 CF2CLBr Gurvich,1991 pt1 p173 pt2 p156. 2 tpis91 C 1.00F 2.00CL 1.00BR 1.00 0.00 0 165.3645064 -435000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 2.696699365D+04-4.678832270D+02 5.244809420D+00 2.530121349D-02-3.508443520D-05 2.354353958D-08-6.246161130D-12 -5.198382730D+04 8.532887803D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 -3.592828840D+05-6.539283590D+02 1.348831524D+01-1.956099469D-04 4.329775970D-08 -4.972644370D-12 2.307575050D-16 -5.365141170D+04-4.224913908D+01 CF2CL2 Hf:TRC(6/89) w7350.Gurvich,1991 pt1 p139 pt2 p111. 2 g 7/99 C 1.00F 2.00CL 2.00 0.00 0.00 0 120.9135064 -490800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 3.841258750D+04-6.139499820D+02 5.269667190D+00 2.574105783D-02-3.587376480D-05 2.411600130D-08-6.402236900D-12 -5.784541330D+04-1.957454856D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 -3.827448550D+05-6.933774800D+02 1.351791274D+01-2.075114435D-04 4.594021610D-08 -5.276874600D-12 2.449037044D-16 -6.021527770D+04-4.479580046D+01 CF3 Hf:TRC(6/88) w6950. Jacox,1998. 2 g 8/99 C 1.00F 3.00 0.00 0.00 0.00 0 69.0059096 -467400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11491.470 -2.978307106D+04 7.153678830D+02-3.498185380D+00 3.595457990D-02-4.507974430D-05 2.821808450D-08-7.098047020D-12 -6.059997030D+04 4.502592640D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11491.470 -2.997305557D+05-1.046989457D+03 1.077923191D+01-3.116087076D-04 6.891351430D-08 -7.911225640D-12 3.670593020D-16 -5.425304400D+04-3.417038790D+01 CF3+ Chase,1998 p583 12/71. Jacox,1998. 2 g 9/99 C 1.00F 3.00E -1.00 0.00 0.00 0 69.0053610 423617.480 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11541.280 -3.587463540D+04 3.743506700D+02 7.787413930D-01 1.929435768D-02-1.892815770D-05 9.363908760D-09-1.885759656D-12 4.775581720D+04 2.224044005D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11541.280 -2.910919531D+04-1.996658183D+03 1.144279678D+01-5.653393040D-04 1.232297113D-07 -1.399758046D-11 6.443017950D-16 5.902345800D+04-4.080349990D+01 CF3Br Gurvich,1991 pt1 p165 pt2 p144. 2 tpis91 C 1.00F 3.00BR 1.00 0.00 0.00 0 148.9099096 -648800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14444.028 -5.439489010D+03 1.243615190D+02 9.231941950D-01 3.481044380D-02-4.549645490D-05 2.932836552D-08-7.548000360D-12 -8.023396760D+04 2.232999096D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14444.028 -3.834088510D+05-9.719093300D+02 1.372477396D+01-2.901710612D-04 6.421892200D-08 -7.375688770D-12 3.423154250D-16 -7.765306310D+04-4.717367210D+01 CF3CL Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p137 pt2 p109. 2 g 7/99 C 1.00F 3.00CL 1.00 0.00 0.00 0 104.4589096 -704200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13790.751 1.499409978D+04-1.365768572D+02 1.452912370D+00 3.404765070D-02-4.473777640D-05 2.888115112D-08-7.434171330D-12 -8.547166640D+04 1.727327095D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13790.751 -4.066042120D+05-1.022626507D+03 1.376252628D+01-3.052722979D-04 6.755966040D-08 -7.759315250D-12 3.601192290D-16 -8.410559370D+04-4.913411939D+01 CF4 Hf:TRC(12/94) w6520. Gurvich,1991 pt1 p79 pt2 p58. 2 g 7/99 C 1.00F 4.00 0.00 0.00 0.00 0 88.0043128 -933120.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12730.313 9.817458500D+03 1.163343483D+02-1.288338636D+00 3.959566910D-02-4.996244210D-05 3.125339346D-08-7.841700320D-12 -1.138502297D+05 2.938656548D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12730.313 -4.164456780D+05-1.414797167D+03 1.405124837D+01-4.199093860D-04 9.278921610D-08 -1.064575830D-11 4.937099680D-16 -1.094691149D+05-5.487105000D+01 CH Gurvich,1979 pt1 p37 pt2 p39. 3 tpis79 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 597370.604 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.104 2.220590133D+04-3.405411530D+02 5.531452290D+00-5.794964260D-03 7.969554880D-06 -4.465911590D-09 9.596338320D-13 7.240783270D+04-9.107673050D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.104 2.060763440D+06-5.396206660D+03 7.856293850D+00-7.965907450D-04 1.764308305D-07 -1.976386267D-11 5.030429510D-16 1.062236592D+05-3.154757439D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.104 -8.068368690D+08 4.575450540D+05-9.843975080D+01 1.235244098D-02-8.485608570D-07 3.040410624D-11-4.400315170D-16 -3.595851590D+06 8.953477440D+02 CH+ Gurvich,1991 pt1 p38 pt2 p32. 3 tpis91 C 1.00H 1.00E -1.00 0.00 0.00 0 13.0180914 1630571.004 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8628.104 3.019607105D+04-4.618141310D+02 6.225641190D+00-7.775711800D-03 1.094489485D-05 -6.675487910D-09 1.565232409D-12 1.972491928D+05-1.431512811D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8628.104 -7.102094670D+06 1.828354883D+04-1.312691402D+01 6.191717360D-03-2.909421253D-07 -1.134243575D-10 1.105962085D-14 7.541296040D+04 1.243984829D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8628.104 -3.160070489D+08 1.436699396D+05-1.108443407D+01 1.562285754D-04 4.928498470D-08 -2.896872362D-12 4.982255990D-17 -1.013672855D+06 1.489353241D+02 CHBr3 Kudchadker,1975. 2 g 8/99 C 1.00H 1.00BR 3.00 0.00 0.00 0 252.7306400 16740.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15906.601 4.346576860D+04-4.999634420D+02 5.620222110D+00 2.079346321D-02-2.921336328D-05 2.066942448D-08-5.781220910D-12 2.627830062D+03 1.247904015D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15906.601 6.274234950D+05-3.378711100D+03 1.487852612D+01-5.932745270D-04 1.082421577D-07 -1.061012665D-11 4.319152450D-16 1.877234659D+04-5.311909650D+01 CHCL Hf:TRC(12/93) w7270.Gurvich,1991. Jacox,1998. 2 g 9/99 C 1.00H 1.00CL 1.00 0.00 0.00 0 48.4716400 297100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10200.443 -2.699912334D+05 4.351199730D+03-2.275911813D+01 7.550621760D-02-9.071997970D-05 5.256971860D-08-1.189769182D-11 1.416862680D+04 1.520980812D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10200.443 -9.548061900D+05 2.174413794D+03 4.867645370D+00 8.321641860D-04-1.536948638D-07 1.529236537D-11-6.596159360D-16 1.880121810D+04 2.674761385D+00 CHCLBr2 Gurvich,1991 pt1 p173 pt2 p155. 2 tpis91 C 1.00H 1.00CL 1.00BR 2.00 0.00 0 208.2796400 10000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 3.815380250D+04-4.084175110D+02 4.639244020D+00 2.325990646D-02-3.222988860D-05 2.254671151D-08-6.256507740D-12 1.483809044D+03 6.175235281D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 6.042865300D+05-3.438241010D+03 1.494162631D+01-6.228427970D-04 1.153724426D-07 -1.147291377D-11 4.733482860D-16 1.822460958D+04-5.407258924D+01 CHCL2 TRC(12/93) tuvw7270. 2 n12/93 C 1.00H 1.00CL 2.00 0.00 0.00 0 83.9246400 95800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12800.000 5.638556130D+04-6.562455420D+02 6.068818020D+00 9.744122600D-03-1.275310131D-05 8.552386720D-09-2.231582700D-12 1.330447798D+04-4.533535456D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12800.000 8.849393710D+05-3.526969730D+03 1.186372153D+01-5.002376120D-04 6.133860400D-08 -1.885433405D-12-1.234221421D-16 3.071136475D+04-4.088905858D+01 CHCL2Br Gurvich,1991 pt1 p172 pt2 p154. 2 tpis91 C 1.00H 1.00CL 2.00BR 1.00 0.00 0 163.8286400 -45000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 3.294022650D+04-3.275301170D+02 3.773235240D+00 2.536466143D-02-3.472666990D-05 2.404666618D-08-6.621730930D-12 -5.425565080D+03 9.433412004D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 5.924876440D+05-3.509475610D+03 1.499349593D+01-6.433062570D-04 1.198581809D-07 -1.198476716D-11 4.969948070D-16 1.197251405D+04-5.602687781D+01 CHCL3 Gurvich,1991 pt1 p127 pt2 p98. 2 g 7/99 C 1.00H 1.00CL 3.00 0.00 0.00 0 119.3776400 -102700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14305.494 3.395333290D+04-3.047428785D+02 2.923672263D+00 2.830547858D-02-3.712424690D-05 2.551365915D-08-6.987659550D-12 -1.235063157D+04 1.115556408D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14305.494 6.136052740D+05-3.715087170D+03 1.510777247D+01 2.362584336D-04 1.297140438D-07 -1.267494791D-11 5.259022310D-16 6.203313450D+03-5.992576539D+01 CHF Hf:TRC(6/88) w695. Jacox,1998. 2 g 8/99 C 1.00H 1.00F 1.00 0.00 0.00 0 32.0170432 108800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 -7.868585830D+04 1.300218466D+03-3.947685250D+00 2.114995848D-02-2.239962738D-05 1.283155181D-08-2.904778136D-12 5.824389720D+03 4.785453770D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 3.994085420D+06-7.962756200D+03 6.755595090D+00 4.949836570D-03-2.101763812D-06 3.348232950D-10-1.886825050D-14 6.706134940D+04-2.381240379D+01 CHFBr2 Gurvich,1991 pt1 p168 pt2 p149. 2 tpis91 C 1.00H 1.00F 1.00BR 2.00 0.00 0 191.8250432 -175000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 -1.820197980D+04 4.362249670D+02-3.733854170D-01 3.388631400D-02-4.371298530D-05 2.889569295D-08-7.683915110D-12 -2.465611586D+04 3.320478790D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 5.935751630D+05-3.742656580D+03 1.517184031D+01-7.158039030D-04 1.360636972D-07 -1.385897355D-11 5.844209110D-16 -2.347676027D+03-5.765783430D+01 CHFCL Gurvich,1991 pt1 p147 pt2 p121. 2 tpis91 C 1.00H 1.00F 1.00CL 1.00 0.00 0 67.4700432 -83144.704 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11145.955 -7.113008510D+04 1.377872745D+03-6.484617240D+00 3.890972490D-02-4.800735220D-05 3.073300019D-08-7.982853410D-12 -1.751793745D+04 6.373895867D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11145.955 6.622163580D+05-3.809007980D+03 1.223880469D+01-7.467182750D-04 1.434767850D-07 -1.475406631D-11 6.273780680D-16 1.018987746D+04-4.658365563D+01 CHFCLBr Gurvich,1991 pt1 p176 pt2 p159. 2 tpis91 C 1.00H 1.00F 1.00CL 1.00BR 1.00 0 147.3740432 -230000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 -1.959240614D+04 4.901723270D+02-1.259408503D+00 3.617708470D-02-4.654244960D-05 3.065240659D-08-8.123903600D-12 -3.139900705D+04 3.710450945D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 5.800117510D+05-3.823337850D+03 1.522809062D+01-7.373906310D-04 1.407097155D-07 -1.438245319D-11 6.083867150D-16 -8.552249900D+03-5.903677705D+01 CHFCL2 Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p149 pt2 p124. 2 g 7/99 C 1.00H 1.00F 1.00CL 2.00 0.00 0 102.9230432 -284900.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13294.362 -1.734959015D+04 4.924913200D+02-1.854635884D+00 3.782786280D-02-4.863343040D-05 3.197197630D-08-8.459057990D-12 -3.788749270D+04 3.801530544D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13294.362 5.640113020D+05-3.887083300D+03 1.527760246D+01-7.576487420D-04 1.452498792D-07 -1.490796515D-11 6.328998500D-16 -1.484736185D+04-6.167535516D+01 CHF2 TRC(6/88) tuvw6950. 2 n 6/88 C 1.00H 1.00F 2.00 0.00 0.00 0 51.0154464 -238900.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10920.000 -1.469690117D+05 2.553397313D+03-1.302627630D+01 5.438128460D-02-6.713418790D-05 4.287651730D-08-1.110824216D-11 -4.179372160D+04 9.939930250D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10920.000 5.526806550D+05-3.696009170D+03 1.208610573D+01-6.498588100D-04 1.120846220D-07 -9.814147010D-12 3.349192390D-16 -9.437068420D+03-4.704416200D+01 CHF2Br Gurvich,1991 pt1 p168 pt2 p148. 2 tpis91 C 1.00H 1.00F 2.00BR 1.00 0.00 0 130.9194464 -422000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13169.504 -7.714510160D+04 1.422544046D+03-6.684393650D+00 4.738389150D-02-5.830588750D-05 3.695720470D-08-9.495485280D-12 -5.878500930D+04 6.608639090D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13169.504 5.767706840D+05-4.177716080D+03 1.550150581D+01-8.490147290D-04 1.657177491D-07 -1.727828054D-11 7.435627230D-16 -2.966147348D+04-6.349380140D+01 CHF2CL Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p148 pt2 p123. 2 g 7/99 C 1.00H 1.00F 2.00CL 1.00 0.00 0 86.4684464 -482800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12367.496 -7.240579410D+04 1.365510973D+03-7.153222080D+00 4.854987970D-02-5.948781670D-05 3.750966190D-08-9.589524420D-12 -6.565932800D+04 6.657212230D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12367.496 5.629493730D+05-4.298673050D+03 1.558191398D+01-8.789278480D-04 1.720248689D-07 -1.797910869D-11 7.753391700D-16 -3.634067160D+04-6.611261480D+01 CHF3 Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p97 pt2 p72. 2 g 8/99 C 1.00H 1.00F 3.00 0.00 0.00 0 70.0138496 -693300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11566.886 -1.095132260D+05 2.042273879D+03-1.166213079D+01 5.785807770D-02-6.857135060D-05 4.212118380D-08-1.053196888D-11 -9.395470050D+04 8.935920650D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11566.886 5.685232020D+05-4.728361700D+03 1.586728516D+01-7.382348650D-04 1.970841706D-07 -2.062115571D-11 8.970599640D-16 -5.923196370D+04-7.161273220D+01 CHI3 Kudchadker,1975. 2 g 8/99 C 1.00H 1.00I 3.00 0.00 0.00 0 393.7320500 210873.600 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17156.587 5.252923590D+04-7.242166470D+02 8.018623340D+00 1.470995487D-02-2.163843469D-05 1.594571452D-08-4.601437960D-12 2.678186915D+04-8.605054840D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17156.587 6.294205430D+05-3.184061570D+03 1.479622178D+01-5.749555500D-04 1.062025541D-07 -1.052804696D-11 4.329720020D-16 4.103609800D+04-4.901357390D+01 CH2 D0(H2C-H): Ruscic,1999. Bunker,1983. Jacox,1998. 2 g 4/02 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 390364.517 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.417 3.218921730D+04-2.877601815D+02 4.203583820D+00 3.455405960D-03-6.746193340D-06 7.654571640D-09-2.870328419D-12 0.000000000D+00 4.733624710D+04-2.143628603D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.417 2.550418031D+06-7.971625390D+03 1.228924487D+01-1.699122922D-03 2.991728605D-07 -2.767007492D-11 1.051341740D-15 0.000000000D+00 9.642216890D+04-6.094739910D+01 CH2Br2 Kudchadker, 1975. 2 g 8/99 C 1.00H 2.00BR 2.00 0.00 0.00 0 173.8345800 -14770.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 4.797308010D+03 3.613859240D+02-1.819592338D+00 3.477048340D-02-4.498546180D-05 3.068623685D-08-8.434846340D-12 -4.481497060D+03 3.827123590D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 1.528284441D+06-6.673414950D+03 1.670213316D+01-1.166351237D-03 2.122634493D-07 -2.075472240D-11 8.428577700D-16 3.600706640D+04-7.448065490D+01 CH2CL Hf:TRC(12/93) w7270. Gurvich,1991 pt1 p122. Jacox,1998. 2 g12/99 C 1.00H 2.00CL 1.00 0.00 0.00 0 49.4795800 119200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10979.920 -3.188585630D+04 6.333163210D+02-1.164065495D+00 2.160586080D-02-2.545462163D-05 1.693887757D-08-4.660078600D-12 1.020142540D+04 3.230835289D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10979.920 1.662438334D+06-6.441125720D+03 1.359753722D+01-1.140536810D-03 2.087760159D-07 -2.052347186D-11 8.375772270D-16 5.212906120D+04-6.148586271D+01 CH2CLBr Gurvich,1991 pt1 p171 pt2 p153. 2 tpis91 C 1.00H 2.00CL 1.00BR 1.00 0.00 0 129.3835800 -45000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12190.747 -1.307948755D+04 6.455860380D+02-3.577349910D+00 3.833687230D-02-4.864252050D-05 3.261622330D-08-8.852877390D-12 -9.402272530D+03 4.748806758D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12190.747 1.525016309D+06-6.823334160D+03 1.682769102D+01-1.219735119D-03 2.244964495D-07 -2.219063248D-11 9.104705130D-16 3.320239920D+04-7.637571062D+01 CH2CL2 Gurvich,1991 pt1 p125 pt2 p97. 2 tpis91 C 1.00H 2.00CL 2.00 0.00 0.00 0 84.9325800 -95000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11854.077 -2.509841179D+04 8.687667380D+02-5.094669210D+00 4.150049990D-02-5.199772150D-05 3.445944260D-08-9.270292520D-12 -1.638978840D+04 5.396890320D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11854.077 1.529279337D+06-6.976954760D+03 1.694154931D+01-1.265053995D-03 2.344766734D-07 -2.333227421D-11 9.632834730D-16 2.806318171D+04-7.949453510D+01 CH2F TRC(6/88) tuvw6950. 2 n 6/88 C 1.00H 2.00F 1.00 0.00 0.00 0 33.0249832 -31800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11129.000 -8.569712530D+04 1.392226749D+03-4.382052590D+00 2.645916948D-02-2.848145663D-05 1.732706028D-08-4.442061440D-12 -1.169444586D+04 5.049499200D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11129.000 2.535399502D+06-9.358439020D+03 1.700366206D+01-3.062919929D-03 7.612869080D-07 -9.664554980D-11 4.844768100D-15 5.228391310D+04-8.707551570D+01 CH2FBr Gurvich,1991 pt1 p167 pt2 p147. 2 tpis91 C 1.00H 2.00F 1.00BR 1.00 0.00 0 112.9289832 -215000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 -9.256109530D+04 1.811985865D+03-9.698346870D+00 5.035848670D-02-6.070272680D-05 3.878250800D-08-1.012615992D-11 -3.537509620D+04 8.140396050D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 1.539975462D+06-7.231551360D+03 1.714566439D+01-1.350184394D-03 2.538022824D-07 -2.558977386D-11 1.069310946D-15 1.509604224D+04-8.062053710D+01 CH2FCL Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p147 pt2 p122. 2 g 7/99 C 1.00H 2.00F 1.00CL 1.00 0.00 0 68.4779832 -265700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11252.357 -1.071340332D+05 2.081328396D+03-1.155723697D+01 5.441482110D-02-6.518622740D-05 4.133159880D-08-1.071935103D-11 -4.264756210D+04 9.035923547D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11252.357 1.536120418D+06-7.378939730D+03 1.725797178D+01-1.395645457D-03 2.639247747D-07 -2.675653563D-11 1.123582778D-15 9.813710460D+03-8.313642553D+01 CH2F2 Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p96 pt2 p71. 2 g 8/99 C 1.00H 2.00F 2.00 0.00 0.00 0 52.0233864 -452300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10693.327 -1.819917500D+05 3.174427890D+03-1.714256906D+01 6.411353830D-02-7.313592120D-05 4.426384160D-08-1.103877216D-11 -7.027058950D+04 1.207331926D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10693.327 1.546609496D+06-7.876883330D+03 1.768770469D+01-1.581298721D-03 3.068917255D-07 -3.183405460D-11 1.363827177D-15 -9.800135960D+03-8.907420360D+01 CH2I2 Kudchadker,1975. Kudchadker,1976. 2 g 8/99 C 1.00H 2.00I 2.00 0.00 0.00 0 267.8355200 117570.400 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13250.428 2.738133757D+04-8.972568040D+01 1.387869408D+00 2.733482611D-02-3.619408770D-05 2.539187610D-08-7.145585160D-12 1.338767276D+04 2.241870165D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13250.428 1.512892716D+06-6.442912400D+03 1.659026137D+01-1.135551520D-03 2.073750250D-07 -2.033902231D-11 8.282283700D-16 5.058219030D+04-7.125235140D+01 CH3 D0(H3C-H): Ruscic,1999. Jacox,1998. 2 g 4/02 C 1.00H 3.00 0.00 0.00 0.00 0 15.0345200 146658.040 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.340 -2.876188806D+04 5.093268660D+02 2.002143949D-01 1.363605829D-02-1.433989346D-05 1.013556725D-08-3.027331936D-12 0.000000000D+00 1.408271825D+04 2.022772791D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.340 2.760802663D+06-9.336531170D+03 1.487729606D+01-1.439429774D-03 2.444477951D-07 -2.224555778D-11 8.395065760D-16 0.000000000D+00 7.481809480D+04-7.919682400D+01 CH3Br Kudchadker,1975. 2 g 8/99 C 1.00H 3.00BR 1.00 0.00 0.00 0 94.9385200 -37740.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.655 -7.115585770D+04 1.524705928D+03-8.230445210D+00 4.239973210D-02-4.946979890D-05 3.194433340D-08-8.531237080D-12 -1.251753591D+04 7.048127770D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10612.655 2.524874348D+06-1.011876098D+04 1.865902163D+01-1.797673690D-03 3.298520110D-07 -3.250912030D-11 1.330179925D-15 5.540576390D+04-9.778664460D+01 CH3CL Gurvich,1991 pt1 p122 pt2 p95. 2 tpis91 C 1.00H 3.00CL 1.00 0.00 0.00 0 50.4875200 -81870.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.144 -9.841971100D+04 1.983700841D+03-1.084512305D+01 4.777980050D-02-5.515516260D-05 3.506176140D-08-9.236103960D-12 -1.994689506D+04 8.399658331D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.144 2.522463305D+06-1.030115447D+04 1.882725852D+01-1.872291294D-03 3.473372860D-07 -3.458887220D-11 1.428941079D-15 5.111417410D+04-1.006571389D+02 CH3F Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p93 pt2 p69. 2 g 8/99 C 1.00H 3.00F 1.00 0.00 0.00 0 34.0329232 -237700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.229 -2.029821878D+05 3.447331130D+03-1.768994275D+01 5.945275800D-02-6.469528250D-05 3.859418040D-08-9.626541530D-12 -4.577926220D+04 1.228382176D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.229 2.561903188D+06-1.086052758D+04 1.929446920D+01-2.070973131D-03 3.929124530D-07 -3.994503420D-11 1.681447081D-15 3.563508510D+04-1.061158456D+02 CH3I Kudchadker,1975. 2 g 8/99 C 1.00H 3.00I 1.00 0.00 0.00 0 141.9389900 13765.360 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 -4.516462740D+04 1.086208429D+03-5.663176270D+00 3.683171710D-02-4.321393500D-05 2.833483666D-08-7.684383690D-12 -4.303830650D+03 5.688562690D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 2.511915982D+06-9.960289990D+03 1.856907132D+01-1.768191331D-03 3.242206260D-07 -3.192942010D-11 1.305407821D-15 6.066929950D+04-9.590777040D+01 CH2OH Hydroxymethyl Radical. Johnson,1996. 2 g11/00 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 -17800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 -1.560076238D+05 2.685446279D+03-1.342022420D+01 5.757139470D-02-7.284449990D-05 4.836648860D-08-1.293492601D-11 -1.596820410D+04 9.963033700D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 2.250349506D+06-8.173186060D+03 1.599639179D+01-8.704133720D-04 6.069183950D-08 4.408349460D-12-5.702309500D-16 4.645313430D+04-7.835158450D+01 CH2OH+ Hydroxymethyl Cation. Johnson,1996. 2 g11/00 C 1.00H 3.00O 1.00E -1.00 0.00 0 31.0333714 716400.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.000 -1.077080841D+05 2.252082711D+03-1.188167865D+01 4.602316960D-02-4.879736880D-05 2.876413471D-08-7.100226500D-12 7.484447770D+04 9.027928570D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.000 2.603333487D+06-1.009953810D+04 1.730843898D+01-6.946390320D-04 3.009715083D-08 5.221485980D-12-5.090183790D-16 1.465402426D+05-9.223955280D+01 CH3O Hf:Gurvich,1991 pt1 p67. Jacox,1998 p271. 2 g 7/00 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 13000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11302.050 8.657117660D+04-6.631685250D+02 2.257455672D+00 2.266283789D-02-2.970566403D-05 2.199341353D-08-6.588043380D-12 4.174102130D+03 8.174777900D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11302.050 2.101188243D+06-8.841968800D+03 1.822645731D+01-1.743485034D-03 3.340434270D-07 -3.430673160D-11 1.473897771D-15 5.309582060D+04-9.422500590D+01 CH4 Gurvich,1991 pt1 p44 pt2 p36. 2 g 8/99 C 1.00H 4.00 0.00 0.00 0.00 0 16.0424600 -74600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10016.202 -1.766850998D+05 2.786181020D+03-1.202577850D+01 3.917619290D-02-3.619054430D-05 2.026853043D-08-4.976705490D-12 -2.331314360D+04 8.904322750D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10016.202 3.730042760D+06-1.383501485D+04 2.049107091D+01-1.961974759D-03 4.727313040D-07 -3.728814690D-11 1.623737207D-15 7.532066910D+04-1.219124889D+02 CH3OH Hf:TRC(6/87) w5030. Chen,1977. 2 g 7/00 C 1.00H 4.00O 1.00 0.00 0.00 0 32.0418600 -200940.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11435.277 -2.416642886D+05 4.032147190D+03-2.046415436D+01 6.903698070D-02-7.598932690D-05 4.598208360D-08-1.158706744D-11 -4.433261170D+04 1.400142190D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11435.277 3.411570760D+06-1.345500201D+04 2.261407623D+01-2.141029179D-03 3.730050540D-07 -3.498846390D-11 1.366073444D-15 5.636081560D+04-1.277814279D+02 CH3OOH Methyl Hydroperoxide, CH3-O-O-H. Dorofeeva,2001. 2 srd 01 C 1.00H 4.00O 2.00 0.00 0.00 0 48.0412600 -139000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13918.692 -1.497974156D+05 2.656222273D+03-1.377060625D+01 6.588673830D-02-7.751801650D-05 4.968800700D-08-1.314367640D-11 0.000000000D+00-3.058414201D+04 1.031696850D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13918.692 3.060740610D+06-1.282959627D+04 2.541021168D+01-2.394481095D-03 4.443429910D-07 -4.416659500D-11 1.819673372D-15 0.000000000D+00 5.837492360D+04-1.387713096D+02 CI Gurvich,1991 pt1 p176 pt2 p160. 2 tpis91 C 1.00I 1.00 0.00 0.00 0.00 0 138.9151700 570200.814 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9494.114 1.043011064D+05-1.715427168D+03 1.288874952D+01-1.828504834D-02 2.135468356D-05 -1.286980869D-08 3.167047660D-12 7.550784700D+04-4.496811320D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9494.114 -2.408229894D+05 3.447387040D+02 4.976968700D+00-8.444815390D-04 5.061239720D-07 -1.047700525D-10 6.740843140D-15 6.451342020D+04 1.090913159D+00 CI2 Gurvich,1991 pt1 p178 pt2 p161. 2 tpis91 C 1.00I 2.00 0.00 0.00 0.00 0 265.8196400 468393.633 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12643.133 6.028289810D+04-1.043205435D+03 1.017465942D+01-5.535671710D-03 5.630319010D-06 -3.108249657D-09 7.202469560D-13 5.964896550D+04-2.310319208D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12643.133 -7.028655530D+05 3.082750393D+02 9.046427050D+00-2.946736644D-03 1.424347233D-06 -2.453183410D-10 1.425270291D-14 5.021134210D+04-1.560349377D+01 CI3 Gurvich,1991 pt1 p178 pt2 p162. 2 g 9/99 C 1.00I 3.00 0.00 0.00 0.00 0 392.7241100 405983.951 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 8.596784250D+04-1.347703793D+03 1.272103659D+01-2.442876357D-03 2.511609978D-07 1.024658583D-09-4.872692960D-13 5.310716510D+04-3.238492900D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 -1.536511918D+05-8.357044370D+01 1.006203125D+01-2.466447336D-05 5.419054750D-09 -6.181417000D-13 2.851262022D-17 4.582589530D+04-1.494825345D+01 CI4 Kudchadker,1975. Kudchadker,1976. 2 g 8/99 C 1.00I 4.00 0.00 0.00 0.00 0 519.6285800 267943.360 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22355.550 8.919043870D+04-1.651906475D+03 1.796124325D+01-8.518114250D-03 8.508682250D-06 -4.599097730D-09 1.039492403D-12 3.689392150D+04-5.805953120D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22355.550 -1.446762770D+05-5.280365170D+01 1.303985589D+01-1.606214814D-05 3.567550470D-09 -4.105366980D-13 1.907272766D-17 2.817746618D+04-2.810414436D+01 CN Hf: Huang,1992. Gurvich,1979 pt1 p212 pt2 p210. 3 g 8/99 C 1.00N 1.00 0.00 0.00 0.00 0 26.0174000 438683.552 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8672.104 3.949148570D+03-1.391590572D+02 4.930835320D+00-6.304670510D-03 1.256836472D-05 -9.878300500D-09 2.843137221D-12 5.228455380D+04-2.763115585D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8672.104 -2.228006270D+06 5.040733390D+03-2.121897722D-01 1.354901134D-03 1.325929798D-07 -6.937006370D-11 5.494952270D-15 1.784496132D+04 3.282563919D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8672.104 -1.794798118D+08 1.054346069D+05-1.729624170D+01 2.194895530D-03-8.508938030D-08 9.318692990D-13 6.358139930D-18 -7.962594120D+05 1.913139639D+02 CN+ Gurvich,1991 pt1 p215 pt2 p203. 3 tpis91 C 1.00N 1.00E -1.00 0.00 0.00 0 26.0168514 1798890.904 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 -8.302909570D+05 8.775687500D+03-2.977443560D+01 4.976897060D-02-1.302225951D-05 -2.058325353D-08 1.126843895D-11 1.703860539D+05 2.039918818D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 -7.153463080D+06 1.857250421D+04-1.084534159D+01 6.106681430D-03-1.191208566D-06 1.184848778D-10-4.799838730D-15 9.242644960D+04 1.135340573D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 -2.354919695D+08 1.433776703D+05-2.975360271D+01 4.280545600D-03-2.707260413D-07 8.178340660D-12-9.629506200D-17 -9.229047140D+05 2.964624987D+02 CN- Gurvich,1991 pt1 p218 pt2 p205. 2 tpis91 C 1.00N 1.00E 1.00 0.00 0.00 0 26.0179486 63885.104 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 -4.606541390D+04 4.294174750D+02 2.328781880D+00-1.235303004D-04 4.478462770D-06 -4.403151290D-09 1.349001191D-12 4.362078340D+03 1.142928617D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 3.517964720D+05-1.630477359D+03 5.609875750D+00-3.975605970D-04 8.856147080D-08 -9.722872320D-12 4.434205690D-16 1.647976581D+04-1.175502699D+01 CNN Gurvich,1991 pt1 p220 pt2 p208. Jacox,1994. 2 g12/99 C 1.00N 2.00 0.00 0.00 0.00 0 40.0241000 633484.056 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -7.357692360D+04 9.652438660D+02-1.704121157D+00 2.037239025D-02-2.183423906D-05 1.176082777D-08-2.551355221D-12 7.021729830D+04 3.528150910D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -1.817148765D+05-6.729863490D+02 7.857948340D+00-6.136880720D-05-1.088178985D-08 4.456655810D-12-2.836496278D-16 7.723488980D+04-1.966012324D+01 CO Gurvich,1979 pt1 p25 pt2 p29. 3 tpis79 C 1.00O 1.00 0.00 0.00 0.00 0 28.0101000 -110535.196 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 1.489045326D+04-2.922285939D+02 5.724527170D+00-8.176235030D-03 1.456903469D-05 -1.087746302D-08 3.027941827D-12 -1.303131878D+04-7.859241350D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 4.619197250D+05-1.944704863D+03 5.916714180D+00-5.664282830D-04 1.398814540D-07 -1.787680361D-11 9.620935570D-16 -2.466261084D+03-1.387413108D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 8.868662960D+08-7.500377840D+05 2.495474979D+02-3.956351100D-02 3.297772080D-06 -1.318409933D-10 1.998937948D-15 5.701421130D+06-2.060704786D+03 CO+ Gurvich,1991 pt1 p26 pt2 p22. 3 tpis91 C 1.00O 1.00E -1.00 0.00 0.00 0 28.0095514 1247789.204 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 -2.178786658D+04 1.288857032D+02 3.769057550D+00-3.431730130D-03 8.193945750D-06 -6.463814690D-09 1.803727574D-12 1.482345898D+05 3.990547070D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 2.316847506D+05-1.057646148D+03 4.554257780D+00 4.495520320D-04-2.489507047D-07 5.267566420D-11-3.289510270D-15 1.555050724D+05-3.873462640D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 -3.035604054D+08 2.393118392D+05-7.034999240D+01 1.139551440D-02-8.315173100D-07 2.863705515D-11-3.803269410D-16 -1.688617704D+06 6.291980420D+02 COCL Gurvich,1991 pt1 p118 pt2 p91. 2 tpis91 C 1.00O 1.00CL 1.00 0.00 0.00 0 63.4631000 -16000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11550.749 2.513175740D+04-5.969189670D+02 8.327671350D+00-7.056132590D-03 1.313150734D-05 -1.037059653D-08 3.033665179D-12 -7.052770320D+02-1.580716775D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11550.749 3.443720240D+05-1.793143470D+03 8.392755900D+00-5.374769590D-04 9.113555710D-08 -3.111441728D-12-2.040435218D-16 6.914470150D+03-1.998919104D+01 COCL2 Gurvich,1991 pt1 p119 pt2 p92. 2 tpis91 C 1.00O 1.00CL 2.00 0.00 0.00 0 98.9161000 -219500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12878.622 9.319321450D+04-1.577971273D+03 1.208353907D+01-4.809015610D-03 7.688477320D-06 -5.858841200D-09 1.687786559D-12 -2.054252334D+04-3.834767320D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12878.622 -2.545881891D+04-1.305958516D+03 1.092922584D+01-3.601210160D-04 7.787017650D-08 -8.792452030D-12 4.028696610D-16 -2.219847340D+04-3.233303450D+01 COFCL Gurvich,1991 pt1 p146 pt2 p120. 2 tpis91 C 1.00O 1.00F 1.00CL 1.00 0.00 0 82.4615032 -429492.862 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 7.262173900D+04-1.019738175D+03 7.290911990D+00 7.420691710D-03-7.902548080D-06 4.209427650D-09-9.314412900D-13 -4.804386460D+04-1.316923671D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 -5.316887910D+04-1.581009678D+03 1.112696501D+01-4.373000800D-04 9.464190710D-08 -1.069291346D-11 4.901756640D-16 -4.599667230D+04-3.525879824D+01 COF2 Gurvich,1991 pt1 p89 pt2 p66. 2 tpis91 C 1.00O 1.00F 2.00 0.00 0.00 0 66.0069064 -640000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 5.263393150D+04-4.618603390D+02 2.774114516D+00 1.831931082D-02-2.130172554D-05 1.266924542D-08-3.101675983D-12 -7.564255100D+04 9.467181460D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 -4.073806850D+04-1.974009812D+03 1.140363654D+01-5.437111470D-04 1.175232744D-07 -1.326564192D-11 6.076772130D-16 -6.907795410D+04-4.009695000D+01 COHCL Gurvich,1991 pt1 p134 pt2 p106. 2 tpis91 C 1.00O 1.00H 1.00CL 1.00 0.00 0 64.4710400 -164211.876 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11006.282 6.332946870D+03 8.120365590D+01 1.374648391D+00 1.650970564D-02-1.692917241D-05 9.684046830D-09-2.374469390D-12 -2.120356580D+04 1.938379650D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11006.282 8.318952850D+05-4.416870840D+03 1.270661114D+01-9.361408630D-04 1.855335611D-07 -1.958378539D-11 8.512046830D-16 4.330496440D+03-5.145071542D+01 COHF Gurvich,1991 pt1 p106 pt2 p80. 2 tpis91 C 1.00O 1.00H 1.00F 1.00 0.00 0 48.0164432 -374590.361 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10449.795 -4.585828500D+04 1.048202675D+03-4.776574220D+00 3.080719931D-02-3.415895900D-05 2.034926806D-08-5.054194620D-12 -5.085983730D+04 5.232247410D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10449.795 8.578853160D+05-4.791959120D+03 1.293975218D+01-1.018285299D-03 2.021278474D-07 -2.136698091D-11 9.299588910D-16 -1.878933107D+04-5.527449140D+01 COS Gurvich,1991 pt1 p211 pt2 p200. 2 g 5/01 C 1.00O 1.00S 1.00 0.00 0.00 0 60.0751000 -141700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9941.597 8.547876430D+04-1.319464821D+03 9.735257240D+00-6.870830960D-03 1.082331416D-05 -7.705597340D-09 2.078570344D-12 -1.191657685D+04-2.991988593D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9941.597 1.959098567D+05-1.756167688D+03 8.710430340D+00-4.139424960D-04 1.015243648D-07 -1.159609663D-11 5.691053860D-16 -8.927096690D+03-2.636328016D+01 CO2 Gurvich,1991 pt1 p27 pt2 p24. 3 g 9/99 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 -393510.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 4.943650540D+04-6.264116010D+02 5.301725240D+00 2.503813816D-03-2.127308728D-07 -7.689988780D-10 2.849677801D-13 -4.528198460D+04-7.048279440D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 1.176962419D+05-1.788791477D+03 8.291523190D+00-9.223156780D-05 4.863676880D-09 -1.891053312D-12 6.330036590D-16 -3.908350590D+04-2.652669281D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9365.469 -1.544423287D+09 1.016847056D+06-2.561405230D+02 3.369401080D-02-2.181184337D-06 6.991420840D-11-8.842351500D-16 -8.043214510D+06 2.254177493D+03 CO2+ Gurvich,1991 pt1 p30 pt2 p26. 3 g 9/99 C 1.00O 2.00E -1.00 0.00 0.00 0 44.0089514 944687.989 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10566.089 -7.383030980D+04 1.086211742D+03-2.771112737D+00 2.318463595D-02-2.570240315D-05 1.450335497D-08-3.334470420D-12 1.071784918D+05 4.054885210D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10566.089 -1.695051682D+05-8.066469730D+02 8.002828460D+00-1.577214041D-04 2.566759314D-08 -2.404195965D-12 1.677446800D-16 1.154389478D+05-2.133567772D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10566.089 -8.365409060D+07 5.333327510D+04-5.621698360D+00 1.491439440D-03-7.553254510D-08 1.794658103D-12-1.627521598D-17 -3.111917656D+05 9.673884890D+01 COOH Gurvich,1991 pt1 p60 pt2 p46. 2 tpis91 C 1.00O 2.00H 1.00 0.00 0.00 0 45.0174400 -213000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.349 -1.128380671D+04 3.775179430D+02-5.992550410D-01 2.181894272D-02-2.425918417D-05 1.451245206D-08-3.596233380D-12 -2.841042565D+04 2.934561769D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.349 9.293188730D+05-4.483030570D+03 1.242199567D+01-7.463139640D-04 1.332996131D-07 -1.282710550D-11 5.137997900D-16 -8.518232680D+02-5.068065510D+01 CP Gurvich,1991 pt1 p231 pt2 p219. 2 tpis91 C 1.00P 1.00 0.00 0.00 0.00 0 42.9844610 520161.805 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8715.105 -4.523940110D+04 7.758828140D+02-1.453947907D+00 1.397713706D-02-1.624489706D-05 9.514083880D-09-2.210281109D-12 5.792634670D+04 3.311647920D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8715.105 -5.449937150D+06 1.688345926D+04-1.595692200D+01 1.136028761D-02-2.846541330D-06 3.379364040D-10-1.554457397D-14 -4.554517740D+04 1.451324059D+02 CS Hf:Prinslow,1991. Gurvich,1991 pt1 p206 pt2 p198. 2 g11/01 C 1.00S 1.00 0.00 0.00 0.00 0 44.0757000 278550.078 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8708.378 -4.924844120D+04 8.166968100D+02-1.542998408D+00 1.380324735D-02-1.574407905D-05 9.169714930D-09-2.169700595D-12 2.865182876D+04 3.308541327D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8708.378 -9.719574760D+05 2.339201284D+03 1.709390402D+00 1.577178949D-03-4.146335910D-07 4.504757080D-11-5.945457730D-16 1.681020727D+04 1.874048220D+01 CS2 Gurvich,1991 pt1 p209 pt2 p199. 2 g 6/95 C 1.00S 2.00 0.00 0.00 0.00 0 76.1407000 116700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10664.223 1.613560482D+04-4.649481470D+02 6.297938790D+00 1.888896706D-03 3.031927747D-07 -1.737645373D-09 7.793989390D-13 1.477761119D+04-9.303382130D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10664.223 -1.390419724D+06 3.354975500D+03 3.019247723D+00 2.876437543D-03-9.076812720D-07 1.374091042D-10-6.999575570D-15 -1.013898046D+04 1.565113703D+01 C2 Gurvich,1991 pt1 p9 pt2 p8. 3 tpis91 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 830457.322 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10169.122 5.559634510D+05-9.980126440D+03 6.681620370D+01-1.743432724D-01 2.448523051D-04 -1.703467580D-07 4.684527730D-11 1.445869634D+05-3.448229700D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10169.122 -9.689267930D+05 3.561092990D+03-5.064138930D-01 2.945154879D-03-7.139441190D-07 8.670657250D-11-4.076906810D-15 7.681796830D+04 3.339985240D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10169.122 6.315145920D+06 1.365420661D+04-3.996903670D+00 1.937561376D-03-1.584446580D-07 5.520861660D-12-7.253735340D-17 9.387024990D+03 6.614329920D+01 C2+ Gurvich,1991 pt1 p14 pt2 p10. 3 tpis91 C 2.00E -1.00 0.00 0.00 0.00 0 24.0208514 2004775.532 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8685.104 -9.913423840D+04 1.347170609D+03-3.476753160D+00 1.676429424D-02-1.865908025D-05 1.091134647D-08-2.434913818D-12 2.335454800D+05 4.406644620D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8685.104 3.836292810D+06-6.242062450D+03 2.779245639D+00 6.065865860D-03-2.452799858D-06 3.882942500D-10-2.190639912D-14 2.857447553D+05 7.297383490D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8685.104 4.992689800D+07-2.017309121D+04 6.342227540D+00 6.369922600D-04-1.036760828D-07 4.943272920D-12-7.988804260D-17 4.120857610D+05-2.112967169D+01 C2- Gurvich,1991 pt1 p15 pt2 p12. 2 tpis91 C 2.00E 1.00 0.00 0.00 0.00 0 24.0219486 480766.904 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 -1.181928660D+05 1.438189710D+03-3.196131350D+00 1.465548163D-02-1.545537278D-05 9.061235610D-09-2.135962274D-12 4.965317790D+04 4.225608880D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 4.478136250D+06-1.154145714D+04 1.310143499D+01-1.862700578D-03 4.006931250D-08 3.710213600D-11-3.337266870D-15 1.325356168D+05-6.975964400D+01 C2CL Gurvich,1991 pt1 p112 pt2 p85. 2 tpis91 C 2.00CL 1.00 0.00 0.00 0.00 0 59.4744000 534083.071 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10780.626 4.725889410D+04-8.980223610D+02 9.016877150D+00-6.333782830D-03 1.087060050D-05 -8.089068920D-09 2.248275223D-12 6.702215700D+04-2.354893403D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10780.626 2.137368408D+05-1.630519518D+03 8.623490250D+00-4.253517860D-04 9.040018640D-08 -1.007541495D-11 4.570764750D-16 7.171093280D+04-2.413014598D+01 C2CL2 Hf:Manion,2002. Gurvich,1991 pt1 p114 pt2 p86. 2 g 5/02 C 2.00CL 2.00 0.00 0.00 0.00 0 94.9274000 226600.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 3.871168730D+04-9.336870210D+02 1.119377832D+01-3.746287380D-03 6.770471350D-06 -4.910387450D-09 1.299068486D-12 0.000000000D+00 2.948153174D+04-3.310723530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 2.961995390D+05-2.044290845D+03 1.187529729D+01-5.115031340D-04 1.072666588D-07 -1.183417569D-11 5.326530480D-16 0.000000000D+00 3.636802500D+04-4.000826050D+01 C2CL3 Gurvich,1991 pt1 p114 pt2 p87. 2 tpis91 C 2.00CL 3.00 0.00 0.00 0.00 0 130.3804000 190271.592 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16150.258 4.675016040D+04-8.851019640D+02 9.032270550D+00 1.242122796D-02-1.554614347D-05 9.513887120D-09-2.341473263D-12 2.495863399D+04-1.779070154D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16150.258 -2.204028219D+05-1.072926248D+03 1.378367377D+01-3.093322915D-04 6.777528950D-08 -7.727301820D-12 3.566690220D-16 2.431020015D+04-4.342161815D+01 C2CL4 Hf:Manion,2002. Gurvich,1991 pt1 p115 pt2 p88. 2 g 5/02 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8334000 -24200.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19605.643 3.746257500D+04-8.481774390D+02 1.009156041D+01 1.845463807D-02-2.390899731D-05 1.514828471D-08-3.841119950D-12 0.000000000D+00-1.598289063D+03-2.368079134D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19605.643 -3.001289625D+05-1.132413909D+03 1.683073063D+01-3.288820170D-04 7.220975400D-08 -8.245417760D-12 3.810154710D-16 0.000000000D+00-2.292758158D+03-5.980164420D+01 C2CL6 Hf:Manion,2002. Gurvich,1991 pt1 p117 pt2 p90. 2 g 5/02 C 2.00CL 6.00 0.00 0.00 0.00 0 236.7394000 -148200.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27129.390 1.593451902D+05-2.606697262D+03 2.028011918D+01 1.769364625D-02-3.133104894D-05 2.389395021D-08-6.893037660D-12 0.000000000D+00-9.038007040D+03-7.953073010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27129.390 -5.577351940D+05-4.976576790D+02 2.237042798D+01-1.477797229D-04 3.257641460D-08 -3.727218070D-12 1.723860648D-16 0.000000000D+00-2.335217699D+04-8.381736910D+01 C2F Gurvich,1991 pt1 p81 pt2 p59. 2 tpis91 C 2.00F 1.00 0.00 0.00 0.00 0 43.0198032 353847.482 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10367.036 1.249797213D+04-3.483876750D+02 5.755084350D+00 8.528685380D-04 2.353546435D-06 -2.804737097D-09 9.083575640D-13 4.281525310D+04-6.437200960D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10367.036 2.898776676D+05-2.016644658D+03 8.875045710D+00-5.166841130D-04 1.092094306D-07 -1.212216787D-11 5.482287680D-16 5.241287920D+04-2.773089580D+01 C2FCL Gurvich,1991 pt1 p141 pt2 p113. 2 tpis91 C 2.00F 1.00CL 1.00 0.00 0.00 0 78.4728032 33766.399 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13876.507 2.697675344D+04-7.414403180D+02 9.629604300D+00-3.865544930D-04 3.003347997D-06 -2.710191661D-09 7.737586890D-13 5.500620390D+03-2.515774889D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13876.507 3.471454890D+05-2.348461100D+03 1.206875617D+01-5.804698230D-04 1.212734340D-07 -1.334214186D-11 5.992556610D-16 1.502061224D+04-4.252445687D+01 C2FCL3 Gurvich,1991 pt1 p145 pt2 p119. 2 tpis91 C 2.00F 1.00CL 3.00 0.00 0.00 0 149.3788032 -166000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18731.914 1.237282217D+04-4.703961840D+02 7.581621790D+00 2.305727066D-02-2.792144322D-05 1.679699826D-08-4.077572440D-12 -2.031333976D+04-9.274637513D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18731.914 -2.829505545D+05-1.473853145D+03 1.707879074D+01-4.265213390D-04 9.357199850D-08 -1.067932796D-11 4.933261610D-16 -1.738433314D+04-6.197054796D+01 C2F2 Gurvich,1991 pt1 p82 pt2 p60. 2 tpis91 C 2.00F 2.00 0.00 0.00 0.00 0 62.0182064 -144665.688 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13266.419 1.776313572D+04-6.113280940D+02 8.663606800D+00 9.156381210D-04 2.363808425D-06 -2.753750054D-09 8.713935970D-13 -1.649611017D+04-2.165150307D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13266.419 4.193890940D+05-2.715359989D+03 1.230403413D+01-6.649305540D-04 1.385254301D-07 -1.520813764D-11 6.819821030D-16 -4.179221940D+03-4.670386230D+01 C2F2CL2 Gurvich,1991 pt1 p143 pt2 p115. Eql mixture of isomers. 2 tpis91 C 2.00F 2.00CL 2.00 0.00 0.00 0 132.9242064 -337837.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17936.029 -1.150433214D+05 2.032113595D+03-1.119750271D+01 8.342451400D-02-1.163698616D-04 7.833092890D-08-2.070004069D-11 -5.208256810D+04 8.888322147D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17936.029 -8.702565660D+05 7.264724480D+02 1.530689121D+01 3.045597224D-04-7.045468040D-08 8.285924340D-12-3.898581070D-16 -5.208888710D+04-4.998300753D+01 C2F3 Gurvich,1991 pt1 p83 pt2 p61. 2 tpis91 C 2.00F 3.00 0.00 0.00 0.00 0 81.0166096 -228181.093 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14163.567 -2.614775016D+04 2.101767714D+02 2.328625080D+00 2.368943293D-02-2.416431591D-05 1.224916093D-08-2.488670434D-12 -3.028566585D+04 1.699608790D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14163.567 -1.242603837D+05-2.137292446D+03 1.455051371D+01-6.093891980D-04 1.331427672D-07 -1.515124358D-11 6.984112060D-16 -1.977146179D+04-5.421039870D+01 C2F3CL Gurvich,1991 pt1 p142 pt2 p114. 2 tpis91 C 2.00F 3.00CL 1.00 0.00 0.00 0 116.4696096 -515200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17128.149 -8.122270310D+03-1.574007092D+02 5.041810290D+00 2.621692321D-02-2.843001445D-05 1.537643979D-08-3.360730670D-12 -6.354049950D+04 2.792301872D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17128.149 -2.162724659D+05-2.195103372D+03 1.759605428D+01-6.282617290D-04 1.374166610D-07 -1.565004037D-11 7.218309900D-16 -5.515109500D+04-6.921931824D+01 C2F4 Gurvich,1991 pt1 p84 pt2 p62. 2 tpis91 C 2.00F 4.00 0.00 0.00 0.00 0 100.0150128 -659500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 -9.991530070D+03-1.291088427D+02 4.504229050D+00 2.592029640D-02-2.630308720D-05 1.316489777D-08-2.625017169D-12 -8.090447080D+04 3.274241470D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 -1.629915758D+05-2.603903955D+03 1.788488423D+01-7.397038010D-04 1.614460340D-07 -1.835820392D-11 8.457641070D-16 -7.006371660D+04-7.454165860D+01 C2F6 Gurvich,1991 pt1 p86 pt2 p64. 2 g12/99 C 2.00F 6.00 0.00 0.00 0.00 0 138.0118192 -1344000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20272.040 -3.795371700D+04 7.998276400D+02-4.671561810D+00 7.501450990D-02-9.812116100D-05 6.319807590D-08-1.622597311D-11 -1.675211878D+05 5.053759200D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20272.040 -1.011551484D+06-9.422140710D+02 2.202553906D+01-1.314518750D-04 1.866045300D-08 -3.467118610D-12 2.488311205D-16 -1.657434402D+05-9.302161150D+01 C2H Ervin, 1990. Jacox,1998. Peric,1990. Kanamori,1988. 2 g 6/01 C 2.00H 1.00 0.00 0.00 0.00 0 25.0293400 566200.482 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10448.682 1.343669487D+04-5.067970720D+02 7.772107410D+00-6.512339820D-03 1.030117855D-05 -5.880147670D-09 1.226901861D-12 6.892269990D+04-1.871881626D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10448.682 3.922334570D+06-1.204751703D+04 1.756172920D+01-3.655442940D-03 6.987685430D-07 -6.825162010D-11 2.719262793D-15 1.433266627D+05-9.561634380D+01 C2HCL Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p99. 2 g 5/02 C 2.00H 1.00CL 1.00 0.00 0.00 0 60.4823400 226400.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.625 1.329784931D+05-2.174542005D+03 1.497980787D+01-1.290343200D-02 1.602596399D-05 -9.152047430D-09 2.021222995D-12 0.000000000D+00 3.604801260D+04-5.958236750D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.625 1.152149855D+06-4.461204350D+03 1.281367818D+01-6.797397460D-04 1.151395389D-07 -1.046657798D-11 3.949939170D-16 0.000000000D+00 5.233955000D+04-5.320661700D+01 C2HCL3 Hf:Manion,2002. Gurvich,1991 pt1 p134 pt2 p105. 2 g 5/02 C 2.00H 1.00CL 3.00 0.00 0.00 0 131.3883400 -17500.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16604.624 3.959233060D+04-5.178756040D+02 5.155030160D+00 2.816922101D-02-3.624741150D-05 2.392073843D-08-6.362400700D-12 0.000000000D+00-1.534345080D+03 1.209377115D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16604.624 6.049298240D+05-4.237003190D+03 1.846274582D+01-8.137243260D-04 1.551223511D-07 -1.584645594D-11 6.701006540D-16 0.000000000D+00 1.848292676D+04-7.698375250D+01 C2HF Gurvich,1991 pt1 p99 pt2 p73. 2 tpis91 C 2.00H 1.00F 1.00 0.00 0.00 0 44.0277432 41692.304 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 9.161169110D+04-1.537245636D+03 1.133665074D+01-4.624729310D-03 5.877985460D-06 -2.690992345D-09 3.524719530D-13 1.085902820D+04-4.023994380D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 1.234347179D+06-4.819581960D+03 1.302337752D+01-7.495435820D-04 1.285452942D-07 -1.184559365D-11 4.536784760D-16 3.236811710D+04-5.640791820D+01 C2HFCL2 Gurvich,1991 pt1 p155 pt2 p133. Eql mixture of isomers. 2 tpis91 C 2.00H 1.00F 1.00CL 2.00 0.00 0 114.9337432 -168648.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16259.290 3.117399823D+04-1.369505457D+02 1.176399869D+00 4.080776600D-02-5.418137800D-05 3.613600660D-08-9.625862350D-12 -2.115142871D+04 2.146433160D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16259.290 4.071243520D+05-3.808204520D+03 1.821144050D+01-7.278966060D-04 1.381532849D-07 -1.405342513D-11 5.920009720D-16 -2.676849943D+03-7.567353567D+01 C2HF2CL Gurvich,1991 pt1 p153 pt2 p129. 1,1 cis & trans in equil. 2 tpis91 C 2.00H 1.00F 2.00CL 1.00 0.00 0 98.4791464 -333654.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15262.754 1.704437675D+05-1.667236861D+03 4.788788500D+00 4.444830010D-02-7.322197770D-05 5.629347550D-08-1.654638029D-11 -3.291809760D+04-5.788593640D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15262.754 5.830374700D+05-3.810317410D+03 1.799003171D+01-5.888210860D-04 1.002861284D-07 -9.149788100D-12 3.459985160D-16 -2.205875409D+04-7.590948533D+01 C2HF3 Gurvich,1991 pt1 p105 pt2 p79. 2 tpis91 C 2.00H 1.00F 3.00 0.00 0.00 0 82.0245496 -491000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 -1.410969036D+04 3.687624920D+02-1.144797568D+00 3.956306020D-02-4.602001360D-05 2.785149385D-08-6.903760080D-12 -6.226410330D+04 3.289661690D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 6.917413780D+05-5.260301640D+03 1.915276614D+01-1.072493938D-03 2.099276744D-07 -2.195126633D-11 9.472702400D-16 -3.247640210D+04-8.750456950D+01 C2H2,acetylene Hf:TRC(10/93) w-3040. Gurvich,1991 pt1 p47 pt2 p39. 2 g 1/91 C 2.00H 2.00 0.00 0.00 0.00 0 26.0372800 228200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.839 1.598112089D+05-2.216644118D+03 1.265707813D+01-7.979651080D-03 8.054992750D-06 -2.433307673D-09-7.529233180D-14 3.712619060D+04-5.244338900D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.839 1.713847410D+06-5.929106660D+03 1.236127943D+01 1.314186993D-04-1.362764431D-07 2.712655786D-11-1.302066204D-15 6.266578970D+04-5.818960590D+01 C2H2,vinylidene Chen,1989. Osamura,1981. 2 g 5/01 C 2.00H 2.00 0.00 0.00 0.00 0 26.0372800 414788.368 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 -1.466042239D+04 2.789475593D+02 1.276229776D+00 1.395015463D-02-1.475702649D-05 9.476298110D-09-2.567602217D-12 4.736110180D+04 1.658225704D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 1.940838725D+06-6.892718150D+03 1.339582494D+01-9.368968670D-04 1.470804368D-07 -1.220040365D-11 4.122391660D-16 9.107112930D+04-6.337502930D+01 C2H2CL2 Gurvich,1991 pt1 p130 pt2 p101. 1,1 cis & trans in equil. 2 tpis91 C 2.00H 2.00CL 2.00 0.00 0.00 0 96.9432800 3410.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14882.477 -1.203724514D+04 4.629031190D+02-1.318184584D+00 3.930449600D-02-4.851529020D-05 3.178411460D-08-8.476938410D-12 -3.251806860D+03 3.489218118D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14882.477 1.561121185D+06-7.358096350D+03 2.011869185D+01-1.310978834D-03 2.411885716D-07 -2.384166740D-11 9.785415750D-16 4.122200900D+04-9.550252712D+01 C2H2FCL Gurvich,1991 pt1 p150 pt2 p125. 1,1 cis & trans in equil. 2 tpis91 C 2.00H 2.00F 1.00CL 1.00 0.00 0 80.4886832 -165082.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13469.313 2.260154427D+05-2.557428772D+03 9.236241200D+00 2.879408894D-02-5.163975470D-05 4.252191030D-08-1.311612713D-11 -8.180627840D+03-3.234787581D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13469.313 1.527690968D+06-6.689712230D+03 1.950553830D+01-1.040920895D-03 1.780587502D-07 -1.633098515D-11 6.213465560D-16 1.705266451D+04-9.194078301D+01 C2H2F2 Gurvich,1991 pt1 p101 pt2 p75. 1,1 cis & trans in equil. 2 tpis91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -336400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 5.702935810D+04-6.762860400D+02 4.117411710D+00 1.822618762D-02-6.861331540D-06 -3.295756740D-09 2.180965597D-12 -3.838650780D+04 1.487528685D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 -8.227192750D+05-2.915718833D+03 1.830163995D+01-1.039630129D-03 2.546725128D-07 -3.157578705D-11 1.551540960D-15 -3.110028589D+04-8.400834700D+01 CH2CO,ketene D0(H2C=CO): Ruscic,1999. Duncan,1987. 2 g 4/02 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 -49576.095 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11795.805 3.549598090D+04-4.063062830D+02 3.718921920D+00 1.583501817D-02-1.726195691D-05 1.157376959D-08-3.305842630D-12 0.000000000D+00-5.209992580D+03 3.839604220D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11795.805 2.013564915D+06-8.200887460D+03 1.759694074D+01-1.464544521D-03 2.695886969D-07 -2.665674840D-11 1.094204522D-15 0.000000000D+00 4.177776880D+04-8.725803580D+01 O(CH)2O Glyoxal. Dorofeeva,2001. Hubner,1997. Zeleznik,2002. 2 g 3/02 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -212000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13682.443 -2.292459698D+05 3.724098050D+03-1.893769993D+01 7.511744140D-02-8.083855420D-05 4.358233190D-08-9.364539330D-12 0.000000000D+00-4.454486010D+04 1.327028760D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13682.443 2.678063593D+05-4.436617480D+03 1.781696797D+01-7.097173780D-04 1.272621878D-07 -1.237226678D-11 5.025057520D-16 0.000000000D+00-4.479608280D+03-8.156700640D+01 HO(CO)2OH Oxalic Acid, HO-CO-CO-OH. Dorofeeva,2001. 2 srd 01 C 2.00H 2.00O 4.00 0.00 0.00 0 90.0348800 -731800.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 3.072513274D+04-3.916174690D+02 3.178388640D+00 3.741289750D-02-4.009753960D-05 2.288662646D-08-5.386771550D-12 0.000000000D+00-8.797942550D+04 9.751091370D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 1.805560696D+06-9.240333150D+03 2.625742604D+01-1.418458557D-03 2.526840574D-07 -2.521005198D-11 1.040036111D-15 0.000000000D+00-3.754286460D+04-1.326879788D+02 C2H3,vinyl Radical. Ervin,1990. 2 g 7/01 C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 299686.817 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 -3.347896870D+04 1.064104103D+03-6.403857060D+00 3.934515480D-02-4.760046090D-05 3.170071350D-08-8.633406430D-12 3.039122649D+04 5.809226180D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 2.718080093D+06-1.030956829D+04 1.836579807D+01-1.580131153D-03 2.680594939D-07 -2.439003999D-11 9.209096390D-16 9.765055590D+04-9.760086860D+01 CH2Br-COOH Bromoacetic Acid. Dorofeeva,2001. 2 srd 01 C 2.00H 3.00BR 1.00O 2.00 0.00 0 138.9480200 -383500.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 -7.832484790D+04 1.648865353D+03-9.349533630D+00 6.879635440D-02-8.374880770D-05 5.406038420D-08-1.423159923D-11 0.000000000D+00-5.541187620D+04 8.165423200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 2.486349850D+06-1.140256346D+04 2.756020307D+01-1.843187010D-03 3.265392740D-07 -3.122663159D-11 1.223452495D-15 0.000000000D+00 1.837013127D+04-1.420040888D+02 C2H3CL Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p100. 2 g 5/02 C 2.00H 3.00CL 1.00 0.00 0.00 0 62.4982200 22000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 -1.688896130D+04 8.545105550D+02-6.514968110D+00 4.944682090D-02-6.117756910D-05 4.067294030D-08-1.101392662D-11 0.000000000D+00-2.069321797D+03 5.928435530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 2.456178566D+06-1.047452720D+04 2.178736544D+01-1.816893523D-03 3.296374030D-07 -3.214400710D-11 1.302256512D-15 0.000000000D+00 6.346231290D+04-1.149890773D+02 CH2CL-COOH Chloroacetic Acid. Dorofeeva,2001. 2 srd 01 C 2.00H 3.00CL 1.00O 2.00 0.00 0 94.4970200 -427600.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 -1.122506431D+05 2.168288546D+03-1.227791221D+01 7.514388060D-02-9.083158490D-05 5.812363980D-08-1.518247440D-11 0.000000000D+00-6.314314500D+04 9.694389710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 2.472881709D+06-1.152275613D+04 2.766275288D+01-1.886429520D-03 3.361772590D-07 -3.231268060D-11 1.273273865D-15 0.000000000D+00 1.370384800D+04-1.443191119D+02 C2H3F Gurvich,1991 pt1 p100 pt2 p74. 2 tpis91 C 2.00H 3.00F 1.00 0.00 0.00 0 46.0436232 -140100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 -4.579134960D+04 1.411541724D+03-1.021500877D+01 5.775816570D-02-7.080677490D-05 4.640850760D-08-1.240455865D-11 -2.402788827D+04 7.860828390D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 2.478832340D+06-1.075932307D+04 2.194796688D+01-1.869114110D-03 3.395280670D-07 -3.315382930D-11 1.345081799D-15 4.563455550D+04-1.180410277D+02 CH3CN Acetonitrile. TRC(6/93) w9270. Koga,1984. Pavone,1990. 2 g 9/00 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519200 66430.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12093.688 -9.965988380D+04 1.739278534D+03-7.898420820D+00 4.294894320D-02-4.499973880D-05 2.717105086D-08-7.026117590D-12 -1.461161333D+03 6.852508274D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12093.688 2.923231393D+06-1.233792258D+04 2.324477222D+01-2.411565845D-03 4.622157170D-07 -4.740601240D-11 2.010639467D-15 8.058565550D+04-1.292249102D+02 CH3CO,acetyl Radical. Hf:Niiranen,1992. Nimlos,1989. 2 g 6/96 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 -10000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13036.467 -7.193894130D+04 1.464465167D+03-6.632276130D+00 4.108468380D-02-4.226256640D-05 2.485766819D-08-6.292558480D-12 -9.309370810D+03 6.422897620D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13036.467 2.485388150D+06-1.120714204D+04 2.277525438D+01-2.314260550D-03 4.536189170D-07 -4.742635550D-11 2.044663903D-15 6.380088410D+04-1.215350925D+02 C2H4 TRC(4/88) w2600. Chao,1975. Knippers,1985. 2 g 1/00 C 2.00H 4.00 0.00 0.00 0.00 0 28.0531600 52500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10518.689 -1.163605836D+05 2.554851510D+03-1.609746428D+01 6.625779320D-02-7.885081860D-05 5.125224820D-08-1.370340031D-11 -6.176191070D+03 1.093338343D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10518.689 3.408763670D+06-1.374847903D+04 2.365898074D+01-2.423804419D-03 4.431395660D-07 -4.352683390D-11 1.775410633D-15 8.820429380D+04-1.371278108D+02 C2H4O,ethylen-o Ethylene Oxide. Shimanouchi,1972. Chase,1998 9/65. 2 g 8/88 C 2.00H 4.00O 1.00 0.00 0.00 0 44.0525600 -52634.720 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10830.615 -1.728233345D+05 3.816678800D+03-2.629851977D+01 1.014103162D-01-1.240578373D-04 8.034040350D-08-2.120942544D-11 -2.437519333D+04 1.654885056D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10830.615 3.151809957D+06-1.423646316D+04 2.708080476D+01-2.606238456D-03 4.853891930D-07 -4.852144760D-11 2.011778721D-15 7.662561440D+04-1.563952401D+02 CH3CHO,ethanal Hf:TRC (6/78) w5300. Chao,1986. 2 g 8/88 C 2.00H 4.00O 1.00 0.00 0.00 0 44.0525600 -166190.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12896.716 -1.373904369D+05 2.559937679D+03-1.340470172D+01 5.922128620D-02-6.240006050D-05 3.703324410D-08-9.342697410D-12 -3.318731310D+04 1.007417652D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12896.716 3.321176590D+06-1.449719957D+04 2.708421279D+01-2.879320054D-03 5.556309920D-07 -5.732674880D-11 2.443965239D-15 6.507755640D+04-1.536236027D+02 CH3COOH Acetic Acid. Chao,1978. 2 g 6/00 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -432249.040 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13597.391 -3.219191980D+04 1.196329795D+03-8.705824020D+00 5.696257590D-02-5.757887160D-05 3.352115220D-08-8.614438230D-12 -5.840112870D+04 7.282413920D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13597.391 2.103514223D+06-1.467822192D+04 3.382802830D+01-5.694858680D-03 1.343221353D-06 -1.606041158D-10 7.652794250D-15 2.924228407D+04-1.935278850D+02 OHCH2COOH Glycolic Acid. Dorofeeva,2001. 2 srd 01 C 2.00H 4.00O 3.00 0.00 0.00 0 76.0513600 -583000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.039 -3.138978580D+05 5.693068770D+03-3.685160290D+01 1.563502811D-01-2.039487993D-04 1.340232412D-07-3.509130260D-11 0.000000000D+00-9.801640090D+04 2.269492355D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.039 1.946628253D+06-9.804020200D+03 2.844111243D+01-7.876404750D-04 6.416275950D-08 1.069321262D-12-3.237178280D-16 0.000000000D+00-1.694650470D+04-1.474109363D+02 C2H5 Chen,1990. 2 g 7/00 C 2.00H 5.00 0.00 0.00 0.00 0 29.0611000 118658.240 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12185.226 -1.411312551D+05 2.714285088D+03-1.534977725D+01 6.451672580D-02-7.259143960D-05 4.599116010D-08-1.218367535D-11 5.981418840D+02 1.090966520D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12185.226 4.169220400D+06-1.662982142D+04 2.795442134D+01-3.051715761D-03 5.685160040D-07 -5.682863600D-11 2.355648561D-15 1.137010087D+05-1.639357995D+02 C2H5Br Bromoethane. TRC(6/79) tuvw7650. 2 n 6/79 C 2.00H 5.00BR 1.00 0.00 0.00 0 108.9651000 -63600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13569.000 -1.374172662D+05 2.861429418D+03-1.824108956D+01 8.566230600D-02-1.047174473D-04 6.906074570D-08-1.862276022D-11 -2.198480205D+04 1.258435579D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13569.000 2.378649403D+06-1.267033647D+04 2.777558646D+01-2.010898783D-03 4.436083410D-07 -5.348198090D-11 2.639835850D-15 6.414062050D+04-1.528277085D+02 C2H6 Ethane. Pamidimukkala,1982. 2 g 7/00 C 2.00H 6.00 0.00 0.00 0.00 0 30.0690400 -83851.544 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11891.594 -1.862044161D+05 3.406191860D+03-1.951705092D+01 7.565835590D-02-8.204173220D-05 5.061135800D-08-1.319281992D-11 -2.702932890D+04 1.298140496D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11891.594 5.025782130D+06-2.033022397D+04 3.322552930D+01-3.836703410D-03 7.238405860D-07 -7.319182500D-11 3.065468699D-15 1.115963950D+05-2.039410584D+02 CH3N2CH3 Azomethane. Pamidumukkala,1982. 2 g 8/88 C 2.00H 6.00N 2.00 0.00 0.00 0 58.0824400 148699.360 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16524.999 -3.738492320D+05 5.880453130D+03-2.986398524D+01 1.087380861D-01-1.167950177D-04 6.916894890D-08-1.719950055D-11 -1.189984084D+04 1.948246321D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16524.999 4.993357090D+06-2.160996161D+04 3.964449920D+01-4.196450110D-03 8.023361980D-07 -8.212260020D-11 3.477237440D-15 1.449962610D+05-2.372109745D+02 C2H5OH Hf:TRC(6/87) w5030. Chao,1986. 2 g 8/88 C 2.00H 6.00O 1.00 0.00 0.00 0 46.0684400 -234950.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14541.926 -2.342791392D+05 4.479180550D+03-2.744817302D+01 1.088679162D-01-1.305309334D-04 8.437346400D-08-2.234559017D-11 -5.022229000D+04 1.764829211D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14541.926 4.694817650D+06-1.929798213D+04 3.447584040D+01-3.236165980D-03 5.784947720D-07 -5.564600270D-11 2.226226400D-15 8.601622710D+04-2.034801732D+02 CH3OCH3 Dimethyl ether. Hf:TRC(6/91) w6040. Chao,1986. 2 g 7/00 C 2.00H 6.00O 1.00 0.00 0.00 0 46.0684400 -184110.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.379 -2.693103242D+05 4.300709710D+03-2.152788028D+01 8.131833390D-02-8.295671320D-05 4.801911510D-08-1.188699808D-11 -4.410237090D+04 1.467666934D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.379 4.933577190D+06-2.083094065D+04 3.629050610D+01-4.108351640D-03 7.903220310D-07 -8.131435630D-11 3.458166110D-15 1.013301012D+05-2.185447466D+02 CH3O2CH3 Dimethyl peroxide, CH3-O-O-CH3. Dorofeeva,2001. 2 srd 01 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -125500.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17153.436 -2.285784757D+05 3.820142570D+03-1.976647823D+01 8.840743860D-02-9.641284560D-05 5.907200830D-08-1.526491225D-11 0.000000000D+00-3.492016960D+04 1.386769151D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17153.436 5.316368470D+06-2.221267874D+04 4.034335090D+01-4.612748090D-03 8.792987200D-07 -9.068221190D-11 3.865664890D-15 0.000000000D+00 1.161596028D+05-2.395296055D+02 CCN Hf:Gurvich,1991 pt1 p222. Jacox,1998 p173. 2 g 7/00 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281000 804596.472 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 -1.696281385D+04 9.837891630D+01 3.812662940D+00 5.346894230D-03-2.473598508D-06 -3.730564220D-10 4.481756860D-13 9.480072570D+04 5.553165572D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 7.948674890D+04-1.344786906D+03 8.309986460D+00-2.220105361D-04 1.753683113D-08 2.545998719D-12-2.645649117D-16 1.023187495D+05-2.259793940D+01 CNC CNC radical. Gurvich,1991 pt1 p221 pt2 p209. 2 tpis91 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281000 684914.559 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -7.075192710D+04 1.007523898D+03-1.576789967D+00 2.052532634D-02-2.278935009D-05 1.283362343D-08-2.933174091D-12 7.613324850D+04 3.487094132D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -9.031313560D+04-8.313236500D+02 8.114735950D+00-2.447691991D-04 5.397508770D-08 -6.183984860D-12 2.865172411D-16 8.451833600D+04-2.102937255D+01 OCCN Cyanooxomethyl radical. Dorofeeva,2001. 2 srd 01 C 2.00N 1.00O 1.00 0.00 0.00 0 54.0275000 210000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13594.351 2.428801128D+04-5.525864490D+02 8.587838090D+00-3.379387570D-03 1.119841795D-05 -1.008408053D-08 3.086448751D-12 0.000000000D+00 2.599620066D+04-1.659592428D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13594.351 9.359095680D+05-4.441073340D+03 1.368958451D+01-1.647526929D-03 3.819863520D-07 -3.945148580D-11 1.509592679D-15 0.000000000D+00 4.951216910D+04-5.417083590D+01 C2N2 Gurvich,1979 pt1 p195 pt2 p220. 2 tpis79 C 2.00N 2.00 0.00 0.00 0.00 0 52.0348000 309100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12715.153 1.082404484D+05-1.928137871D+03 1.553891898D+01-1.821159329D-02 2.778840840D-05 -1.899434373D-08 4.949677720D-12 4.449097590D+04-6.090964741D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12715.153 7.934423720D+05-3.997376270D+03 1.314497430D+01-8.747782000D-04 2.059156733D-07 -2.200469389D-11 9.974485770D-16 5.863632300D+04-5.473201251D+01 C2O Hf:Gurvich,1991 pt1 p31. Jacox,1998. 2 g 8/00 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 291038.666 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -3.959929420D+03-1.117516348D+02 4.593960060D+00 3.710602020D-03-7.014760180D-07 -1.371129839D-09 7.123854000D-13 3.410109740D+04 4.622805600D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -6.348056590D+05 1.184133091D+03 4.879173340D+00 1.757538773D-03-3.957552270D-07 3.989179940D-11-1.546043135D-15 2.489803938D+04 9.809040590D-01 C2S2 TRC(6/01) p8150, tuvw-8150. 2 n 6/01 C 2.00S 2.00 0.00 0.00 0.00 0 88.1514000 376660.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13760.000 4.192544750D+04-9.776562320D+02 1.085003376D+01-4.423407890D-03 1.067980519D-05 -8.781148100D-09 2.538862361D-12 4.789590500D+04-3.097681854D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13760.000 8.629908790D+05-4.325413740D+03 1.460010162D+01-1.460638433D-03 2.778253364D-07 -2.755649209D-11 1.105350739D-15 6.839748750D+04-5.986379853D+01 C3 Gurvich,1979 pt2 p23. 3 tpis79 C 3.00 0.00 0.00 0.00 0.00 0 36.0321000 839948.646 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 -4.354614480D+04 6.660183220D+02 1.451033157D+00 7.434513120D-03-3.810152990D-06 -2.336961396D-11 4.407054530D-13 9.635170200D+04 2.025173297D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 4.508098930D+06-1.461033761D+04 2.281974644D+01-8.544340610D-03 2.146069341D-06 -2.103867761D-10 6.351589060D-15 1.911976065D+05-1.271869723D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 1.539589859D+08-2.089057498D+05 7.681111210D+01-8.939056190D-03 5.594033240D-07 -1.743774353D-11 2.181541208D-16 1.650801763D+06-6.081693320D+02 C3H3,1-propynl TRC(4/98) tuvw3140. 2 n 4/98 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 450000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 -6.505859350D+04 1.350858921D+03-5.825433930D+00 3.756610480D-02-3.734903340D-05 2.117676603D-08-5.139113250D-12 4.656510530D+04 5.781477550D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 4.550654870D+06-1.640574172D+04 2.712605991D+01-4.474600380D-03 1.037712415D-06 -1.250211369D-10 6.026582050D-15 1.534087662D+05-1.565931809D+02 C3H3,2-propynl TRC(4/98) tuvw3140. 2 n 4/98 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 331800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13230.000 6.188578320D+04-8.909578670D+02 6.347558820D+00 1.633173115D-02-1.949975695D-05 1.417349778D-08-4.199866320D-12 4.271785830D+04-1.231400729D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13230.000 2.989723833D+06-1.118954446D+04 2.222225052D+01-2.068106902D-03 4.121883640D-07 -4.438980590D-11 1.970824701D-15 1.061878289D+05-1.186744583D+02 C3H4,allene TRC(4/84) w2750. Shimanouchi,1972 p115. Butcher,1973a. 2 g 2/00 C 3.00H 4.00 0.00 0.00 0.00 0 40.0638600 190920.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12604.569 -1.645155745D+04 9.629457810D+02-7.532326680D+00 5.518219110D-02-6.733585120D-05 4.532709050D-08-1.251837614D-11 1.772494269D+04 6.151969760D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12604.569 3.479355100D+06-1.430412453D+04 2.702534756D+01-2.557412369D-03 4.706646750D-07 -4.651688070D-11 1.908219044D-15 1.072312354D+05-1.548846158D+02 C3H4,propyne Hf:TRC(10/93) w3040. Trambarulo,1950. Shimanouchi,1972. 2 g 1/00 C 3.00H 4.00 0.00 0.00 0.00 0 40.0638600 184900.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13030.516 -3.563884400D+04 8.328139100D+02-4.073759440D+00 4.113929610D-02-4.470444950D-05 2.847458197D-08-7.695298240D-12 1.710206236D+04 4.516720950D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13030.516 3.710441420D+06-1.489145507D+04 2.732397127D+01-2.645264770D-03 4.858300350D-07 -4.794128480D-11 1.964338121D-15 1.104898462D+05-1.567992462D+02 C3H4,cyclo- Dorofeeva,1986. 2 g 5/90 C 3.00H 4.00 0.00 0.00 0.00 0 40.0638600 277100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 -1.969520627D+04 1.505379338D+03-1.418206573D+01 7.642632960D-02-9.765583660D-05 6.612003820D-08-1.811251145D-11 2.625631782D+04 9.604631890D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 3.168399580D+06-1.371044699D+04 2.664303646D+01-2.420408050D-03 4.427994130D-07 -4.351820200D-11 1.775948955D-15 1.133683702D+05-1.522619086D+02 C3H5,allyl Radical. Burcat,2001 p58. 2 g 3/01 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 163594.400 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12738.723 -4.315996140D+04 1.441600907D+03-1.197014426D+01 7.319796460D-02-9.066357850D-05 6.077059450D-08-1.658826363D-11 1.232157460D+04 8.563173240D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12738.723 4.094570590D+06-1.676676186D+04 3.123006342D+01-2.885449982D-03 5.211343540D-07 -5.058284220D-11 2.039932554D-15 1.185720481D+05-1.823070197D+02 C3H6,propylene Hf:TRC(4/88) w2600. Chao,1975. 2 g 2/00 C 3.00H 6.00 0.00 0.00 0.00 0 42.0797400 20000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13550.558 -1.912462174D+05 3.542074240D+03-2.114878626D+01 8.901484790D-02-1.001429154D-04 6.267959390D-08-1.637870781D-11 -1.529961824D+04 1.407641382D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13550.558 5.017620340D+06-2.086084035D+04 3.644156340D+01-3.881191170D-03 7.278677190D-07 -7.321204500D-11 3.052176369D-15 1.261245355D+05-2.195715757D+02 C3H6,cyclo- Dorofeeva,1986. Butcher,1973b. 2 g 1/00 C 3.00H 6.00 0.00 0.00 0.00 0 42.0797400 53300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11409.981 -1.565787770D+05 4.111129870D+03-3.233447460D+01 1.306337881D-01-1.645563833D-04 1.095708326D-07-2.956394783D-11 -1.245271686D+04 1.931559109D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11409.981 4.785000670D+06-2.042118175D+04 3.631495780D+01-3.561319440D-03 6.476241240D-07 -6.328430100D-11 2.568705857D-15 1.268274126D+05-2.223729099D+02 C3H6O,propylox TRC(6/84) w6150. Swalen,1957. Oetting,1964. Villarreal,1975. 2 g 6/01 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -93720.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14405.453 -2.292808804D+05 4.495750540D+03-2.941117945D+01 1.213113827D-01-1.440060464D-04 9.202051750D-08-2.416278343D-11 -3.317697210D+04 1.846878218D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14405.453 4.789729990D+06-2.106895971D+04 3.954647730D+01-3.910929980D-03 7.325531510D-07 -7.357085970D-11 3.060618500D-15 1.120344540D+05-2.372004192D+02 C3H6O,acetone Chao,1986. Chao,1976. 2 g 6/97 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -217149.600 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 -2.277802525D+05 4.215280010D+03-2.415785316D+01 9.907483320D-02-1.084940903D-04 6.583355960D-08-1.676046146D-11 -4.726243940D+04 1.607926432D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 5.001601920D+06-2.170155542D+04 3.964493990D+01-4.179945050D-03 7.962429530D-07 -8.122558050D-11 3.428780960D-15 1.015145028D+05-2.368533477D+02 C3H6O,propanal Hf:TRC(6/78) w5300. Chao,1986. Frankiss,1974. 2 g 1/02 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -186000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17327.276 -2.655781702D+05 4.250640450D+03-2.109249262D+01 9.194256120D-02-1.004653044D-04 6.133314820D-08-1.576298535D-11 0.000000000D+00-4.450371050D+04 1.456678605D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17327.276 4.830933490D+06-2.075451152D+04 3.924855180D+01-4.095514000D-03 7.881692160D-07 -8.107684080D-11 3.437105430D-15 0.000000000D+00 9.944937880D+04-2.316690627D+02 C3H7,n-propyl Radical. Tsang,1985. 2 g 7/01 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 100500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14860.058 -1.895337073D+05 3.949517260D+03-2.606216089D+01 1.121920441D-01-1.365292213D-04 9.023662720D-08-2.441056990D-11 -7.227877440D+03 1.673705556D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14860.058 5.646512940D+06-2.291087136D+04 3.987275180D+01-4.106232870D-03 7.562557770D-07 -7.478263020D-11 3.068983677D-15 1.483006853D+05-2.403781190D+02 C3H7,i-propyl Radical. Tsang,1985. 2 g 9/85 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 93300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14807.207 -2.952063445D+05 5.294432300D+03-3.105287013D+01 1.143871563D-01-1.291752393D-04 8.057843760D-08-2.093908432D-11 -1.476815514D+04 1.988082360D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14807.207 5.807002520D+06-2.411219997D+04 4.085288400D+01-4.517851330D-03 8.499427170D-07 -8.573514340D-11 3.583383960D-15 1.546504050D+05-2.487098372D+02 C3H8 Hf:TRC(10/85) w1350. Chao,1973. 2 g 2/00 C 3.00H 8.00 0.00 0.00 0.00 0 44.0956200 -104680.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14741.218 -2.433144337D+05 4.656270810D+03-2.939466091D+01 1.188952745D-01-1.376308269D-04 8.814823910D-08-2.342987994D-11 -3.540335270D+04 1.841749277D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14741.218 6.420731680D+06-2.659791134D+04 4.534356840D+01-5.020663920D-03 9.471216940D-07 -9.575405230D-11 4.009672880D-15 1.455582459D+05-2.818374734D+02 C3H8O,1propanol Hf:TRC(6/87) w5030. Chao,1986. 2 g 2/00 C 3.00H 8.00O 1.00 0.00 0.00 0 60.0950200 -255200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17518.759 -2.616973337D+05 5.192376660D+03-3.296481160D+01 1.354568128D-01-1.593156164D-04 1.019498160D-07-2.688552974D-11 -5.612854350D+04 2.085024431D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17518.759 6.308672120D+06-2.642210376D+04 4.715112590D+01-4.642511930D-03 8.593465360D-07 -8.682091820D-11 3.642224010D-15 1.255003155D+05-2.859463804D+02 C3H8O,2propanol Hf:TRC(6/87) w5030. Chao,1986. 2 g 2/00 C 3.00H 8.00O 1.00 0.00 0.00 0 60.0950200 -272700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17264.775 -3.386510240D+05 6.106048000D+03-3.791418040D+01 1.530494531D-01-1.864354461D-04 1.213257738D-07-3.220433490D-11 -6.279959350D+04 2.334322610D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17264.775 6.001074750D+06-2.505876830D+04 4.622096120D+01-4.272466310D-03 7.693678770D-07 -7.450584840D-11 2.998959935D-15 1.148518732D+05-2.796132222D+02 CNCOCN Oxopropanedinitrile, NC-CO-CN. Dorofeeva,2001. 2 srd 01 C 3.00N 2.00O 1.00 0.00 0.00 0 80.0449000 247500.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 1.131052007D+05-1.978834859D+03 1.626886148D+01-8.330801790D-03 1.884126795D-05 -1.530681099D-08 4.418124730D-12 0.000000000D+00 3.680261690D+04-5.963327110D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 7.000508390D+05-5.085998530D+03 1.946753161D+01-1.302851179D-03 2.753596900D-07 -3.056286034D-11 1.382138451D-15 0.000000000D+00 5.539336600D+04-8.627548600D+01 C3OS TRC(6/01) p8150, tuvw-8150. 2 n 6/01 C 3.00O 1.00S 1.00 0.00 0.00 0 84.0965000 157330.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15720.000 1.173396837D+05-2.154246274D+03 1.739096818D+01-1.606951508D-02 2.815913738D-05 -2.144517776D-08 6.117883960D-12 2.690975728D+04-6.715503804D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15720.000 4.650964090D+05-3.653583100D+03 1.589374854D+01-7.274431680D-04 1.507932631D-07 -1.250975180D-11 2.879103391D-16 3.664221650D+04-6.509079314D+01 C3O2 Hf:Chase,1998 p690 6/68. Shimanouchi,1977 p1083. 2 g 7/88 C 3.00O 2.00 0.00 0.00 0.00 0 68.0309000 -93638.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 1.579873382D+05-2.529493506D+03 1.801761578D+01-1.786032042D-02 2.978671986D-05 -2.182900022D-08 6.013797220D-12 -1.121054014D+03-7.277721170D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 6.968699890D+05-4.624733190D+03 1.663905725D+01-1.175486554D-03 2.478106444D-07 -2.745165984D-11 1.239566766D-15 1.252580069D+04-7.275968780D+01 C3S2 TRC(6/01) p8150, tuvw-8150. 2 n 6/01 C 3.00S 2.00 0.00 0.00 0.00 0 100.1621000 412500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15990.000 9.328308590D+04-1.860679192D+03 1.613667767D+01-1.172634768D-02 2.228897169D-05 -1.808702234D-08 5.421828530D-12 5.607264740D+04-6.032261795D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15990.000 2.718212835D+05-2.941949284D+03 1.559075626D+01-8.093965740D-04 1.739434000D-07 -1.932034262D-11 8.570339980D-16 6.274672550D+04-6.207028885D+01 C4 Gurvich,1991 pt1 p18 pt2 p16. 3 g tpis C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1033903.742 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.742 3.903780500D+04-8.948280780D+02 1.050952925D+01-6.552894460D-03 1.243940464D-05 -8.645341370D-09 2.263638846D-12 1.266425869D+05-3.077594475D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.742 9.200685130D+05-1.530311800D+03 6.050069200D+00 5.252743670D-03-1.779154772D-06 2.589873632D-10-1.385553481D-14 1.334389611D+05-7.261148820D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.742 -2.864752103D+07 1.765535487D+04 6.166598280D+00 8.098789030D-04-6.653483810D-08 2.504726897D-12-3.585724180D-17 -2.082319291D+04 4.331258920D+00 C4H2,butadiyne 1,3-Butadiyne. Dorofeeva,1991. 2 g 7/01 C 4.00H 2.00 0.00 0.00 0.00 0 50.0586800 450000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14393.860 2.467542569D+05-3.897855640D+03 2.366080456D+01-2.208077805D-02 2.781101140D-05 -1.577340010D-08 3.423165460D-12 7.086907820D+04-1.109173560D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14393.860 2.328179913D+06-8.925186090D+03 2.114326883D+01-1.368871276D-03 2.327503159D-07 -2.124517624D-11 8.053313020D-16 1.057788416D+05-1.088313574D+02 C4H4,1,3-cyclo- 1,3-Cyclobutadiene. Dorofeeva,1986. 2 g 8/00 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 385000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12103.534 -2.778428049D+04 1.768176915D+03-1.757895171D+01 9.383512920D-02-1.195524281D-04 7.978086190D-08-2.152751100D-11 3.811627120D+04 1.128478124D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12103.534 2.991498949D+06-1.416781502D+04 3.001978876D+01-2.579200423D-03 4.789990450D-07 -4.775329710D-11 1.974923662D-15 1.274666920D+05-1.727532057D+02 C4H6,butadiene 1,3-butadiene. TRC(10/92) tuvw2820. 2 n10/92 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 110000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15130.000 -9.181130530D+04 3.312570530D+03-2.985828611D+01 1.479201147D-01-2.056618326D-04 1.466496826D-07-4.145285730D-11 -2.077309444D+03 1.780687329D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15130.000 -2.361903188D+07 5.651323370D+04-3.275738320D+01 2.293070572D-02-2.297106441D-06 4.292596210D-11 4.236766040D-15 -3.671358620D+05 3.013437302D+02 C4H6,1butyne TRC(10/93) tuvw3040. 2 n10/93 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 165200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16020.000 -5.597039970D+04 1.433191711D+03-9.691210720D+00 7.150002390D-02-8.157967800D-05 5.290364970D-08-1.435655372D-11 1.184987013D+04 7.660225360D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16020.000 6.364402700D+06-2.392087731D+04 4.073750410D+01-3.176726490D-03 1.199856984D-07 3.201802510D-11-2.854392633D-15 1.634335546D+05-2.460284791D+02 C4H6,2butyne TRC(10/93) tuvw3040. 2 n10/93 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 145700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16640.000 -2.650756405D+05 4.490728690D+03-2.400723889D+01 9.819579550D-02-1.079717182D-04 6.675555770D-08-1.740766886D-11 -5.328363710D+03 1.595035268D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16640.000 3.981304330D+06-1.873032899D+04 3.654561490D+01-2.369686378D-03 3.990211810D-07 -3.698707270D-11 1.442072006D-15 1.261460214D+05-2.155866205D+02 C4H6,cyclo- Cyclobutene. Dorofeeva,1986. 2 g 8/00 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 156700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12557.564 -2.046707734D+05 4.919470570D+03-3.753278160D+01 1.497293031D-01-1.860139375D-04 1.219909019D-07-3.254073590D-11 -3.915950540D+03 2.233282138D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12557.564 4.517367820D+06-2.097311985D+04 4.008039170D+01-3.949793980D-03 7.448484990D-07 -7.529754170D-11 3.153253502D-15 1.406469848D+05-2.434836999D+02 C4H8,1-butene TRC(4/88) tuvw2600. 2 n 4/88 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -540.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17120.000 -2.721492014D+05 5.100079250D+03-3.183786250D+01 1.317754442D-01-1.527359339D-04 9.714761110D-08-2.560204470D-11 -2.523096386D+04 2.006932108D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17120.000 6.257948610D+06-2.660376305D+04 4.764920050D+01-4.383267110D-03 7.128838440D-07 -5.991020840D-11 2.051753504D-15 1.569252657D+05-2.913869761D+02 C4H8,cis2-buten Cis2-butene TRC(4/88) tuvw2600. 2 n 4/88 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -7400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16800.000 -2.773870877D+05 5.382384040D+03-3.375188100D+01 1.322980623D-01-1.490975922D-04 9.277722000D-08-2.408282948D-11 -2.715884347D+04 2.114462085D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16800.000 6.461018350D+06-2.775376432D+04 4.863532360D+01-4.862386350D-03 8.412626100D-07 -7.633890370D-11 2.861702826D-15 1.630856187D+05-3.003105998D+02 C4H8,tr2-butene TRC(4/88) tuvw-2600. 2 n 4/88 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -11000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17510.000 -3.594644110D+05 5.930972080D+03-3.255825290D+01 1.254957780D-01-1.374705365D-04 8.407341350D-08-2.163047345D-11 -3.113296523D+04 2.070081219D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17510.000 6.444758090D+06-2.750706151D+04 4.870329380D+01-4.952445460D-03 8.700135910D-07 -8.017471710D-11 3.052575093D-15 1.612137505D+05-3.004419156D+02 C4H8,isobutene TRC(4/88) tuvw2600. 2 n 4/88 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 -17100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17010.000 -2.327205032D+05 3.941994240D+03-2.224581184D+01 1.012790864D-01-1.073194065D-04 6.454696910D-08-1.646330345D-11 -2.233766063D+04 1.479597621D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17010.000 6.484970990D+06-2.732504764D+04 4.836321080D+01-4.768004050D-03 8.233875840D-07 -7.449253000D-11 2.782303056D-15 1.595941773D+05-2.982986237D+02 C4H8,cyclo- Cyclobutane. Dorofeeva,1986. 2 g 8/00 C 4.00H 8.00 0.00 0.00 0.00 0 56.1063200 28400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13534.163 -3.047655983D+05 6.519482730D+03-4.662987590D+01 1.743593052D-01-2.090964176D-04 1.343528679D-07-3.542727400D-11 -2.700031171D+04 2.738348195D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13534.163 4.456213810D+06-2.301018492D+04 4.492448460D+01-3.080145176D-03 5.317165260D-07 -5.081079380D-11 2.048919092D-15 1.355487603D+05-2.771801965D+02 (CH3COOH)2 Acetic acid dimer. Chao,1978. 2 g10/00 C 4.00H 8.00O 4.00 0.00 0.00 0 120.1039200 -929015.360 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28053.169 -3.094720023D+05 5.983338600D+03-3.573002920D+01 1.662525587D-01-1.883866300D-04 1.154939386D-07-2.935166753D-11 -1.421493469D+05 2.295855147D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28053.169 6.571327590D+06-3.036870720D+04 6.250376670D+01-5.732624710D-03 1.083461635D-06 -1.097963590D-10 4.609263380D-15 6.347426600D+04-3.734555070D+02 C4H9,n-butyl TRC(10/84) tuvw1940. 2 n10/84 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 66530.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.000 -2.239560407D+05 4.676554100D+03-2.985424449D+01 1.345493704D-01-1.600660350D-04 1.045338096D-07-2.812951048D-11 -1.525297704D+04 1.901651559D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.000 7.198686940D+06-2.959241524D+04 5.242042810D+01-5.441572440D-03 9.917758370D-07 -9.464455870D-11 3.729487040D-15 1.834566472D+05-3.214209170D+02 C4H9,i-butyl 2-methylpropyl. TRC(10/84) tuvw1940. 2 n10/84 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 57320.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18317.000 -2.399461281D+05 4.697444540D+03-3.087472560D+01 1.391655831D-01-1.670233968D-04 1.092423088D-07-2.936209962D-11 -1.638151036D+04 1.936662372D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18317.000 6.752936060D+06-2.837423721D+04 5.140687610D+01-4.982399010D-03 8.801506630D-07 -8.125738690D-11 3.099140009D-15 1.743448480D+05-3.149940745D+02 C4H9,s-butyl 1-methylpropyl radical. Tsang,1985. 2 g 1/93 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 71000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17537.649 -3.351062890D+05 6.312945950D+03-4.003025260D+01 1.563875047D-01-1.842331788D-04 1.182727848D-07-3.131156589D-11 -2.216045659D+04 2.481295714D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17537.649 7.224744350D+06-3.035291099D+04 5.288551830D+01-5.652083550D-03 1.060032692D-06 -1.066129835D-10 4.443810960D-15 1.883494279D+05-3.255719880D+02 C4H9,t-butyl 1,1dimethylethyl radical. Tsang,1985. 2 g 1/93 C 4.00H 9.00 0.00 0.00 0.00 0 57.1142600 51700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17009.675 -4.723461950D+05 8.090198770D+03-4.683675340D+01 1.575300095D-01-1.686559436D-04 9.981040130D-08-2.487608823D-11 -3.319367410D+04 2.894838706D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17009.675 7.151064950D+06-3.171224410D+04 5.442510320D+01-6.392331160D-03 1.241097612D-06 -1.287248300D-10 5.512618740D-15 1.934506997D+05-3.399325290D+02 C4H10,n-butane Hf:TRC(10/85) w1350. Chen,1975. 2 g12/00 C 4.00H 10.00 0.00 0.00 0.00 0 58.1222000 -125790.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19228.685 -3.175872540D+05 6.176331820D+03-3.891562120D+01 1.584654284D-01-1.860050159D-04 1.199676349D-07-3.201670550D-11 -4.540363390D+04 2.379488665D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19228.685 7.682322450D+06-3.256051510D+04 5.736732750D+01-6.197916810D-03 1.180186048D-06 -1.221893698D-10 5.250635250D-15 1.774526560D+05-3.587918760D+02 C4H10,isobutane TRC(10/85) w1350. Chen,1975. 2 g 8/00 C 4.00H 10.00 0.00 0.00 0.00 0 58.1222000 -134990.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17936.500 -3.834469330D+05 7.000039640D+03-4.440026900D+01 1.746183447D-01-2.078195348D-04 1.339792433D-07-3.551681630D-11 -5.034018890D+04 2.658966497D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17936.500 7.528018920D+06-3.202517060D+04 5.700161000D+01-6.060013090D-03 1.143975809D-06 -1.157061835D-10 4.846042910D-15 1.728500802D+05-3.576176890D+02 C4N2 Hf:TRC(12/93) w8992. Khanna,1987. Brown,1989. 2 g 6/01 C 4.00N 2.00 0.00 0.00 0.00 0 76.0562000 529200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17799.401 1.587802866D+05-2.987184206D+03 2.348081602D+01-2.607502448D-02 4.042830030D-05 -2.804912444D-08 7.397652050D-12 7.505299470D+04-1.017578250D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17799.401 1.167686152D+06-6.198644180D+03 2.062070093D+01-1.518619449D-03 3.162361680D-07 -3.469922800D-11 1.555154128D-15 9.667409390D+04-9.669734738D+01 C5 Gurvich,1991 pt1 p20 pt2 p18. 3 g 8/00 C 5.00 0.00 0.00 0.00 0.00 0 60.0535000 1050924.332 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 -1.200801119D+04-5.553702910D+02 1.123828271D+01-4.347884520D-03 1.738987490D-05 -1.707945418D-08 5.574541910D-12 1.262404627D+05-3.262308990D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 2.172055356D+05-2.958510027D+03 1.561080967D+01-8.200361920D-04 1.776898025D-07 -2.009853583D-11 9.222677770D-16 1.395208064D+05-6.433077180D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16191.831 3.266863960D+06-2.666377675D+03 1.408383780D+01-6.620512140D-05 4.099789450D-09 -1.315689998D-13 1.711940703D-18 1.405413771D+05-5.349354010D+01 C5H6,1,3cyclo- 1,3-Cyclopentadiene. Pedley,1986 p90. Dorofeeva,1986. 2 g 5/90 C 5.00H 6.00 0.00 0.00 0.00 0 66.1011400 134300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13535.529 -1.886259728D+05 4.738220870D+03-3.888958010D+01 1.667438533D-01-2.141149581D-04 1.438132328D-07-3.906478110D-11 -5.667022010D+03 2.279898557D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13535.529 4.428478190D+06-2.123547976D+04 4.309819010D+01-3.914783460D-03 7.311847010D-07 -7.327241190D-11 3.044403403D-15 1.382542782D+05-2.605959678D+02 C5H8,cyclo- Cyclopentene. Hf:TRC(10/92) w2840. Dorofeeva,1986. 2 g 1/93 C 5.00H 8.00 0.00 0.00 0.00 0 68.1170200 33900.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14857.179 -2.631114588D+05 5.987753490D+03-4.522244600D+01 1.804626339D-01-2.177216062D-04 1.402022671D-07-3.699094300D-11 -2.379504749D+04 2.660136401D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14857.179 4.569848100D+06-2.406018294D+04 4.881006460D+01-3.413054980D-03 6.047001660D-07 -5.927495780D-11 2.447865390D-15 1.413983093D+05-2.989533527D+02 C5H10,1-pentene TRC(4/87) tuvw2500. 2 n 4/87 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -21280.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21680.000 -5.340548130D+05 9.298917380D+03-5.667792450D+01 2.123100266D-01-2.571298290D-04 1.666834304D-07-4.434080470D-11 -4.790682180D+04 3.396036400D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21680.000 3.744014970D+06-2.104485321D+04 4.736126990D+01-4.244201200D-04-3.898975050D-08 1.367074243D-11-9.313194230D-16 1.154091373D+05-2.786177449D+02 C5H10,cyclo- Cyclopentane. Dorofeeva,1986. 2 g 2/01 C 5.00H 10.00 0.00 0.00 0.00 0 70.1329000 -77100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15023.337 -4.141119710D+05 8.627592800D+03-6.202959980D+01 2.259910921D-01-2.682303330D-04 1.706289935D-07-4.464050920D-11 -4.931522140D+04 3.583916230D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15023.337 7.501938730D+06-3.505864850D+04 6.322480750D+01-6.940356580D-03 1.337306593D-06 -1.377905033D-10 5.867357640D-15 1.954925511D+05-4.026550900D+02 C5H11,pentyl Radical. TRC(10/84) tuvw1941. 2 n10/84 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 45810.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24422.000 -4.653715920D+05 8.564220420D+03-5.295242890D+01 2.094288859D-01-2.561602906D-04 1.692755961D-07-4.596788110D-11 -3.641704270D+04 3.196862240D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24422.000 5.697252900D+06-2.891706175D+04 5.811029680D+01-3.593995010D-03 4.419967630D-07 -1.509664551D-11-6.626964430D-16 1.717009550D+05-3.522477120D+02 C5H11,t-pentyl 1,1-dimethylpropyl radical. Tsang,1985. 2 g 1/93 C 5.00H 11.00 0.00 0.00 0.00 0 71.1408400 32600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19643.723 -5.152181980D+05 9.144327830D+03-5.602397890D+01 1.998204194D-01-2.239112591D-04 1.375455547D-07-3.523833050D-11 -4.036266610D+04 3.402811000D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19643.723 8.602108260D+06-3.805205770D+04 6.649690370D+01-7.533860630D-03 1.451612787D-06 -1.495593207D-10 6.368022330D-15 2.281858805D+05-4.169408550D+02 C5H12,n-pentane TRC(10/85) tuvw1350. 2 n10/85 C 5.00H 12.00 0.00 0.00 0.00 0 72.1487800 -146760.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24184.000 -2.768894625D+05 5.834283470D+03-3.617541480D+01 1.533339707D-01-1.528395882D-04 8.191092000D-08-1.792327902D-11 -4.665375250D+04 2.265544053D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24184.000 -2.530779286D+06-8.972593260D+03 4.536223260D+01-2.626989916D-03 3.135136419D-06 -5.318728940D-10 2.886896868D-14 1.484616529D+04-2.516550384D+02 C5H12,i-pentane 2-Methylbutane. TRC(10/85) tuvw1350. 2 n10/85 C 5.00H 12.00 0.00 0.00 0.00 0 72.1487800 -153700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22008.000 -4.231903390D+05 6.497189100D+03-3.681126970D+01 1.532424729D-01-1.548790714D-04 8.749897120D-08-2.070547710D-11 -5.155416590D+04 2.309518218D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22008.000 1.156888594D+07-4.556246870D+04 7.495443630D+01-7.845415580D-03 1.444393314D-06 -1.464370213D-10 6.230285000D-15 2.544927135D+05-4.801985780D+02 CH3C(CH3)2CH3 2,2-Dimethylpropane (neopentane). TRC(10/85) tuvw1350. 2 n10/85 C 5.00H 12.00 0.00 0.00 0.00 0 72.1487800 -167920.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23179.000 -8.973222270D+06 1.289225617D+05-7.199344830D+02 2.056862183D+00-2.953159699D-03 2.158893146D-06-6.268318770D-10 -6.394932020D+05 4.020806360D+03 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23179.000 1.684705520D+07-5.979430570D+04 8.685451480D+01-9.621917600D-03 1.653363091D-06 -1.674727926D-10 7.372119360D-15 3.458496820D+05-5.760466970D+02 C6D5,phenyl Radical-d5. Burcat,1985. 2 g 1/01 C 6.00D 5.00 0.00 0.00 0.00 0 82.1347100 315740.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15919.077 2.012837008D+05-1.979349332D+03 2.628267500D+00 5.951865260D-02-6.081280450D-05 3.381391650D-08-8.125429080D-12 4.697247490D+04 3.354700980D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15919.077 1.411628125D+06-1.362569472D+04 4.028984940D+01-3.490989270D-03 7.379612130D-07 -8.192244050D-11 3.705330970D-15 1.088073731D+05-2.293621057D+02 C6D6 Benzene-d6. Burcat,1985. 2 g 1/01 C 6.00D 6.00 0.00 0.00 0.00 0 84.1488120 58157.378 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16324.686 2.762911236D+05-2.865868902D+03 5.395070430D+00 5.939315170D-02-6.023631180D-05 3.381398570D-08-8.306046370D-12 2.047083778D+04-2.011790696D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16324.686 1.758057871D+06-1.572121558D+04 4.468162490D+01-4.003361920D-03 8.445434400D-07 -9.360556980D-11 4.228475530D-15 8.962045360D+04-2.615332268D+02 C6H2 Dorofeeva,1991. 2 g 2/93 C 6.00H 2.00 0.00 0.00 0.00 0 74.0800800 670000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19607.714 2.903722964D+05-4.929751500D+03 3.189323210D+01-3.119447315D-02 4.325763680D-05 -2.732517022D-08 6.674446110D-12 1.011898682D+05-1.530593012D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19607.714 2.592848577D+06-1.083361978D+04 2.847459495D+01-1.876727704D-03 3.412134280D-07 -3.337392890D-11 1.356853889D-15 1.418517294D+05-1.494853494D+02 C6H5,phenyl Radical.Hf:TRC(10/89) w4270. Jacox,1998. NASA ab initio. 2 g11/00 C 6.00H 5.00 0.00 0.00 0.00 0 77.1039000 337200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14154.633 -1.211278245D+05 3.529045580D+03-3.116903422D+01 1.467550630D-01-1.831398296D-04 1.192576957D-07-3.149265860D-11 2.420972928D+04 1.868799946D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14154.633 3.670279230D+06-1.894601209D+04 4.180581820D+01-3.503914150D-03 6.561821740D-07 -6.594714450D-11 2.748094212D-15 1.476744628D+05-2.475301142D+02 C6H5O,phenoxy Phenoxy radical. Burcat,1985. 2 g 8/00 C 6.00H 5.00O 1.00 0.00 0.00 0 93.1033000 47700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16208.094 -1.292264217D+05 3.406740680D+03-2.911367361D+01 1.459180378D-01-1.780202758D-04 1.138615885D-07-2.967142152D-11 -1.055026758D+04 1.770682011D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16208.094 3.678640340D+06-1.972980806D+04 4.541184410D+01-3.751064390D-03 7.114450780D-07 -7.233328850D-11 3.045637067D-15 1.163595961D+05-2.681058539D+02 C6H6 TRC(10/86)w3200. Pliva,1982,1983,1984. Shimanouchi,1972. 2 g 8/00 C 6.00H 6.00 0.00 0.00 0.00 0 78.1118400 82880.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14195.691 -1.677340902D+05 4.404500040D+03-3.717377910D+01 1.640509559D-01-2.020812374D-04 1.307915264D-07-3.444284100D-11 -1.035455401D+04 2.169853345D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14195.691 4.538575720D+06-2.260502547D+04 4.694007300D+01-4.206676830D-03 7.907994330D-07 -7.968302100D-11 3.328212080D-15 1.391464686D+05-2.868751333D+02 C6H5OH,phenol Burcat,1985. 2 g 8/00 C 6.00H 6.00O 1.00 0.00 0.00 0 94.1112400 -96399.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17496.700 -1.209418144D+05 3.378292270D+03-2.991846148D+01 1.567802942D-01-1.970937198D-04 1.291815064D-07-3.424351260D-11 -2.779387017D+04 1.799708977D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17496.700 4.462081570D+06-2.165521026D+04 4.815015050D+01-3.568282430D-03 6.327175730D-07 -6.039905720D-11 2.399168678D-15 1.113726204D+05-2.860454446D+02 C6H10,cyclo- Cyclohexene. Dorofeeva,1986. 2 g 1/93 C 6.00H 10.00 0.00 0.00 0.00 0 82.1436000 -4600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17270.784 -3.750282210D+05 7.643876750D+03-5.510434760D+01 2.166231405D-01-2.545452198D-04 1.607607304D-07-4.185248410D-11 -3.661073010D+04 3.202409460D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17270.784 7.510128980D+06-3.556858210D+04 6.703034940D+01-7.045351870D-03 1.358166400D-06 -1.400074492D-10 5.964551700D-15 2.060274332D+05-4.238197660D+02 C6H12,1-hexene TRC(4/87) tuvw2500. 2 n 4/87 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -41950.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26240.000 -6.668831650D+05 1.176864939D+04-7.270998330D+01 2.709398396D-01-3.333246400D-04 2.182347097D-07-5.859468820D-11 -6.215780540D+04 4.286825640D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26240.000 7.332906960D+05-1.448848641D+04 4.671215490D+01 3.172978470D-03-5.242646520D-07 4.280355820D-11-1.472353254D-15 6.697740410D+04-2.623643854D+02 C6H12,cyclo- Cyclohexane. Dorofeeva,1986. 2 g 6/90 C 6.00H 12.00 0.00 0.00 0.00 0 84.1594800 -123300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17544.814 -5.679987040D+05 1.034238704D+04-6.800041250D+01 2.387797658D-01-2.511890049D-04 1.425293184D-07-3.407833190D-11 -6.404635160D+04 3.934808210D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17544.814 5.225149470D+06-3.364194580D+04 7.174607470D+01-6.698979120D-03 1.318443254D-06 -1.390794789D-10 6.060102240D-15 1.732537609D+05-4.546814170D+02 C6H13,n-hexyl TRC(10/83) tuvw1930. 2 n10/83 C 6.00H 13.00 0.00 0.00 0.00 0 85.1674200 25100.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28983.000 -1.427278220D+06 2.248828093D+04-1.297492240D+02 4.279797330D-01-5.556013180D-04 3.791256940D-07-1.048462404D-10 -1.060261015D+05 7.497186760D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28983.000 5.967938620D+06-3.299023160D+04 6.869073440D+01-4.225009060D-03 5.496523820D-07 -2.292851471D-11-5.086341890D-16 1.906978683D+05-4.185362000D+02 C6H14,n-hexane TRC(4/85) tuvw1440. 2 g 6/01 C 6.00H 14.00 0.00 0.00 0.00 0 86.1753600 -166920.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28702.000 -5.815926700D+05 1.079097724D+04-6.633947030D+01 2.523715155D-01-2.904344705D-04 1.802201514D-07-4.617223680D-11 -7.271544570D+04 3.938283540D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28702.000 -3.106625684D+06-7.346087920D+03 4.694131760D+01 1.693963977D-03 2.068996667D-06 -4.212141680D-10 2.452345845D-14 5.237503120D+02-2.549967718D+02 C7H7,benzyl Radical. Brouwer,1988. Hippler,1990. 2 g 7/01 C 7.00H 7.00 0.00 0.00 0.00 0 91.1304800 210500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18554.892 -1.836764826D+05 4.102465660D+03-3.202406100D+01 1.588249575D-01-1.894466924D-04 1.203649671D-07-3.136589637D-11 5.266333230D+03 1.938751720D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18554.892 5.297322160D+06-2.599909398D+04 5.509750790D+01-4.977661470D-03 9.463152430D-07 -9.639008860D-11 4.064470420D-15 1.738382912D+05-3.343829550D+02 C7H8 Hf:TRC(4/98) w3510. Hitchcock,1975. Rudolph,1967. 2 g 1/93 C 7.00H 8.00 0.00 0.00 0.00 0 92.1384200 50170.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17940.345 -2.877962220D+05 6.133941520D+03-4.574706760D+01 1.936895724D-01-2.304305304D-04 1.459301178D-07-3.790796100D-11 -2.308402499D+04 2.693915042D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17940.345 6.184538350D+06-2.990284056D+04 5.982005970D+01-5.696983960D-03 1.080748416D-06 -1.098702235D-10 4.624740220D-15 1.782047857D+05-3.698082250D+02 C7H8O,cresol-mx Eql. mixture of isomers. Kudchadker,1978. 2 g12/00 C 7.00H 8.00O 1.00 0.00 0.00 0 108.1378200 -132298.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21838.344 -2.441417503D+05 5.080877840D+03-3.789048040D+01 1.864945070D-01-2.269511868D-04 1.458989279D-07-3.822403350D-11 -4.093657830D+04 2.281352234D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21838.344 6.017373450D+06-2.849882774D+04 6.081543070D+01-4.996807110D-03 9.134279950D-07 -8.979444110D-11 3.667756970D-15 1.472218400D+05-3.674850140D+02 C7H14,1-heptene TRC(4/87) tuvw2500. 2 n 4/87 C 7.00H 14.00 0.00 0.00 0.00 0 98.1860600 -62760.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30790.000 -7.449402840D+05 1.332179893D+04-8.281694380D+01 3.108065994D-01-3.786779920D-04 2.446841042D-07-6.488763870D-11 -7.217885010D+04 4.856671490D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30790.000 -1.927608174D+06-9.125024420D+03 4.748177970D+01 6.067660530D-03-8.684859080D-07 5.813995260D-11-1.473979569D-15 2.600914656D+04-2.562880707D+02 C7H15,n-heptyl TRC(10/83) tuvw1930. 2 n10/83 C 7.00H 15.00 0.00 0.00 0.00 0 99.1940000 4390.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33543.000 -1.671733521D+06 2.640010250D+04-1.526867707D+02 5.027121410D-01-6.521014030D-04 4.443488110D-07-1.227815006D-10 -1.273754623D+05 8.783933320D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33543.000 5.444527570D+06-3.456829290D+04 7.638651950D+01-3.298972000D-03 2.343496957D-07 2.467674021D-11-3.162012849D-15 1.939079354D+05-4.641424660D+02 C7H16,n-heptane TRC(10/85) tuv1460. TRC(10/84) ptuv1010. 2 n10/85 C 7.00H 16.00 0.00 0.00 0.00 0 100.2019400 -187780.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33221.000 -6.127432890D+05 1.184085437D+04-7.487188600D+01 2.918466052D-01-3.416795490D-04 2.159285269D-07-5.655852730D-11 -8.013408940D+04 4.407213320D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33221.000 9.135632470D+06-3.923319690D+04 7.889780850D+01-4.654251930D-03 2.071774142D-06 -3.442539300D-10 1.976834775D-14 2.050708295D+05-4.851104020D+02 C7H16,2-methylh 2-methylhexane. TRC(10/85) tuvw1460. 2 n10/85 C 7.00H 16.00 0.00 0.00 0.00 0 100.2019400 -194600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30920.000 -7.104777770D+05 1.191251120D+04-7.345339440D+01 2.902952369D-01-3.462767680D-04 2.260184498D-07-6.128813920D-11 -8.202147700D+04 4.320042290D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30920.000 1.289912969D+06-1.784340963D+03 1.083537673D+01 5.270609240D-02-1.886832314D-05 2.432255843D-09-1.135553789D-13 -1.637529884D+04-2.981862410D+01 C8H8,styrene Ethenylbenzene. TRC(4/89) tuvw4490. 2 n 4/89 C 8.00H 8.00 0.00 0.00 0.00 0 104.1491200 148300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20940.000 -2.686930520D+05 6.167999470D+03-4.836054940D+01 2.182873229D-01-2.738561832D-04 1.810084981D-07-4.867750270D-11 -1.140639978D+04 2.817679014D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20940.000 -6.629183620D+06 1.514594166D+04 1.609822364D+00 3.383318600D-02-1.093737395D-05 1.338825116D-09-6.032534920D-14 -8.997324150D+04 4.311282790D+01 C8H10,ethylbenz Ethylbenzene. TRC(10/86) tuvw3200. 2 n10/86 C 8.00H 10.00 0.00 0.00 0.00 0 106.1650000 29920.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22280.000 -4.694940000D+05 9.307168360D+03-6.521769470D+01 2.612080237D-01-3.181753480D-04 2.051355473D-07-5.401817350D-11 -4.073870210D+04 3.780904360D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22280.000 5.551564100D+06-2.831380598D+04 6.061240720D+01 1.042112857D-03-1.327426719D-06 2.166031743D-10-1.142545514D-14 1.642241062D+05-3.691769820D+02 C8H16,1-octene TRC(4/87) tuvw2500. 2 n 4/87 C 8.00H 16.00 0.00 0.00 0.00 0 112.2126400 -83590.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35350.000 -9.281905220D+05 1.640974476D+04-1.015939534D+02 3.748001410D-01-4.590829400D-04 2.965335340D-07-7.840445210D-11 -8.952426080D+04 5.907594270D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35350.000 -4.409336070D+06-4.383678800D+03 4.939154260D+01 7.912339630D-03-7.888669510D-07 9.970212350D-12 1.913144872D-15 -1.122619342D+04-2.577650649D+02 C8H17,n-octyl TRC(10/83) tuvw1930. 2 n10/83 C 8.00H 17.00 0.00 0.00 0.00 0 113.2205800 -16320.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38103.000 -1.934340995D+06 3.054979830D+04-1.767903454D+02 5.801596650D-01-7.517414010D-04 5.112469030D-07-1.410193662D-10 -1.498894706D+05 1.013724329D+03 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38103.000 5.632173390D+06-3.821143670D+04 8.637927500D+01-3.608931580D-03 2.544260445D-07 2.908638837D-11-3.679549740D-15 2.103135470D+05-5.262422830D+02 C8H18,n-octane TRC(4/85) tuvw1490. 2 n 4/85 C 8.00H 18.00 0.00 0.00 0.00 0 114.2285200 -208750.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37780.000 -6.986647150D+05 1.338501096D+04-8.415165920D+01 3.271936660D-01-3.777209590D-04 2.339836988D-07-6.010892650D-11 -9.026223250D+04 4.939222140D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 37780.000 6.365406950D+06-3.105364657D+04 6.969162340D+01 1.048059637D-02-4.129621950D-06 5.543226320D-10-2.651436499D-14 1.500968785D+05-4.169895650D+02 C8H18,isooctane 2,2,4-Trimethylpentane. TRC(4/85) tuvw1490. 2 n 4/85 C 8.00H 18.00 0.00 0.00 0.00 0 114.2285200 -224010.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32170.000 -1.688758565D+05 3.126903227D+03-2.123502828D+01 1.489151508D-01-1.151180135D-04 4.473216170D-08-5.554882070D-12 -4.468060620D+04 1.417455793D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32170.000 1.352765032D+07-4.663370340D+04 7.795313180D+01 1.423729984D-02-5.073593910D-06 7.248232970D-10-3.819190110D-14 2.541178017D+05-4.933887190D+02 C9H19,n-nonyl TRC (10/83) tuvw1930. 2 n10/83 C 9.00H 19.00 0.00 0.00 0.00 0 127.2471600 -37030.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42664.000 -2.194880612D+06 3.468565780D+04-2.009261419D+02 6.580503110D-01-8.525930010D-04 5.794638960D-07-1.597637099D-10 -1.723194608D+05 1.149114017D+03 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 42664.000 5.277361740D+06-4.025701960D+04 9.457296720D+01-2.940301447D-03 6.978106990D-09 6.805250240D-11-5.907095330D-15 2.165320614D+05-5.754449500D+02 C10H8,naphthale Naphthalene. Chen,1979. 2 g 3/01 C 10.00H 8.00 0.00 0.00 0.00 0 128.1705200 150580.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20713.076 -2.602845316D+05 6.237409570D+03-5.226095040D+01 2.397692776D-01-2.912244803D-04 1.854944401D-07-4.816619270D-11 -1.114700880D+04 2.972139517D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20713.076 5.906172110D+06-3.163229240D+04 7.030342030D+01-6.018865540D-03 1.142052144D-06 -1.161605689D-10 4.892844020D-15 1.962567046D+05-4.347848950D+02 C10H21,n-decyl TRC(10/83) tuvw1930. 2 n10/83 C 10.00H 21.00 0.00 0.00 0.00 0 141.2737400 -57740.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47224.000 -2.446511152D+06 3.870081300D+04-2.244388176D+02 7.343624970D-01-9.513525600D-04 6.462970330D-07-1.781502862D-10 -1.941633889D+05 1.280987834D+03 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 47224.000 4.967237760D+06-4.242468440D+04 1.028853417D+02-2.324848180D-03-2.284233900D-07 1.056127364D-10-8.068065900D-15 2.235429890D+05-6.255191160D+02 C12H9,o-bipheny o-Biphenyl radical. Burcat,1985. 2 g 8/00 C 12.00H 9.00 0.00 0.00 0.00 0 153.1998600 427730.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26589.347 -3.595840820D+05 7.661378560D+03-5.873290460D+01 2.697557882D-01-3.229756680D-04 2.032907100D-07-5.231316720D-11 1.458414642D+04 3.392687110D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26589.347 6.736469420D+06-3.632194350D+04 8.210239600D+01-7.502342860D-03 1.456251733D-06 -1.507145019D-10 6.436470430D-15 2.555524521D+05-5.042462970D+02 C12H10,biphenyl Burcat,1985. 2 g 8/00 C 12.00H 10.00 0.00 0.00 0.00 0 154.2078000 182130.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26783.523 -3.671034050D+05 8.128412590D+03-6.390994570D+01 2.901422744D-01-3.509590740D-04 2.230989996D-07-5.788470290D-11 -1.679263066D+04 3.633464190D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26783.523 7.480385360D+06-3.928087230D+04 8.661482220D+01-7.946398570D-03 1.531868544D-06 -1.576450171D-10 6.700602730D-15 2.438050641D+05-5.381381490D+02 Ca Hf:Cox,1989. Sugar,1985. Gordon,1999. 3 g 8/97 CA 1.00 0.00 0.00 0.00 0.00 0 40.0780000 177800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.063892786D+04 4.384548330D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 7.547341240D+06-2.148642662D+04 2.530849567D+01-1.103773705D-02 2.293249636D-06 -1.209075383D-10-4.015333268D-15 1.585862323D+05-1.609512955D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.291781634D+09-1.608862960D+06 4.312466360D+02-5.396508990D-02 3.531856210D-06 -1.164403850D-10 1.527134223D-15 1.258651434D+07-3.692101610D+03 Ca+ Sugar,1985. Gordon,1999. 3 g 1/98 CA 1.00E -1.00 0.00 0.00 0.00 0 40.0774514 773827.728 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 9.232417790D+04 5.077674980D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.747070820D+06-1.174707738D+04 1.672546969D+01-8.334797710D-03 2.394593294D-06 -2.988243468D-10 1.356563002D-14 1.664329088D+05-9.582821260D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 9.117128410D+08-6.220428460D+05 1.683741136D+02-2.140862670D-02 1.452947686D-06 -4.920790880D-11 6.575369235D-16 4.959472060D+06-1.422600719D+03 CaBr Gurvich,1996a pt1 p471 pt2 p367. 2 tpis96 CA 1.00BR 1.00 0.00 0.00 0.00 0 119.9820000 -24868.681 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9856.119 5.693832620D+02-1.257513537D+02 5.001508330D+00-1.039868753D-03 1.377594927D-06 -8.949013960D-10 2.395658928D-13 -3.728103980D+03 1.784864847D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9856.119 2.783236402D+06-8.458203730D+03 1.431756560D+01-5.430781680D-03 1.522218659D-06 -1.831824807D-10 7.864288660D-15 4.931270680D+04-6.537001100D+01 CaBr2 Gurvich,1996a pt1 p474 pt2 p369. 2 tpis96 CA 1.00BR 2.00 0.00 0.00 0.00 0 199.8860000 -387197.300 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15603.200 1.572504318D+03-2.238551236D+02 8.388457890D+00-1.944164774D-03 2.397926088D-06 -1.556572350D-09 4.124309580D-13 -4.772106610D+04-1.074965233D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15603.200 -2.219846426D+04-4.463155330D+00 7.503755110D+00-1.641654626D-06 3.879428060D-10 -4.683424260D-14 2.259325541D-18 -4.885436820D+04-5.590324250D+00 CaCL Gurvich,1996a pt1 p464 pt2 p363. 2 tpis96 CA 1.00CL 1.00 0.00 0.00 0.00 0 75.5310000 -103772.885 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9595.115 6.395335260D+03-2.249042269D+02 5.283278390D+00-1.447983237D-03 1.643742771D-06 -9.430104280D-10 2.237516133D-13 -1.270169000D+04-1.391964289D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9595.115 1.629182545D+06-4.766223020D+03 9.658929770D+00-2.523044131D-03 5.833542160D-07 -4.101726990D-11 8.813177640D-17 1.662599241D+04-3.398731174D+01 CaCL+ Gurvich,1996a pt1 p466 pt2 p364. 2 tpis96 CA 1.00CL 1.00E -1.00 0.00 0.00 0 75.5304514 467190.513 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9361.113 2.285284542D+03-2.002872721D+02 4.936990190D+00-3.860973030D-04 8.686661880D-08 1.470205680D-10-7.689315870D-14 5.588277950D+04-6.359815341D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9361.113 1.770280396D+05-5.891372390D+02 5.103368800D+00-2.356761168D-04 5.483732870D-08 2.137973112D-14-5.572887310D-16 5.853417250D+04-2.191253644D+00 CaCL2 Gurvich,1996a pt1 p470 pt2 p366. 2 tpis96 CA 1.00CL 2.00 0.00 0.00 0.00 0 110.9840000 -485243.477 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14857.023 1.106802030D+04-4.249108250D+02 9.134711860D+00-3.497185310D-03 4.242184630D-06 -2.719673231D-09 7.138268630D-13 -5.850346760D+04-1.808678294D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14857.023 -3.595768780D+04-8.796495630D+00 7.507256910D+00-3.129465934D-06 7.322886480D-10 -8.776403220D-14 4.210486040D-18 -6.066779660D+04-8.553523451D+00 CaF Gurvich,1996a pt1 p456 pt2 p359. 2 tpis96 CA 1.00F 1.00 0.00 0.00 0.00 0 59.0764032 -276403.790 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9132.110 3.184235400D+04-4.918235090D+02 5.701120890D+00-1.465138218D-03 9.092930810D-07 -1.367585222D-10-5.106323380D-14 -3.197694110D+04-5.996662260D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9132.110 5.195882670D+05-1.512321567D+03 5.869276250D+00-3.882524480D-04-2.484582298D-08 3.749915960D-11-3.470976450D-15 -2.488814584D+04-8.614663700D+00 CaF+ Gurvich,1996a pt1 p460 pt2 p360. 2 tpis96 CA 1.00F 1.00E -1.00 0.00 0.00 0 59.0758546 260664.608 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9003.108 4.158340800D+04-5.627661660D+02 5.687522150D+00-1.264710572D-03 6.669086480D-07 -6.926752820D-11-3.978714620D-14 3.305119500D+04-6.974485010D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9003.108 -1.398670845D+05 2.191526375D+02 4.214324340D+00 2.142798048D-04-5.778672600D-08 9.985756310D-12-6.059621880D-16 2.841605897D+04 2.740342729D+00 CaF2 Gurvich,1996a pt1 p462 pt2 p362. 2 tpis96 CA 1.00F 2.00 0.00 0.00 0.00 0 78.0748064 -790828.409 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12811.591 5.909352290D+04-1.019733042D+03 1.013165309D+01-5.503506440D-03 5.629319980D-06 -3.115401465D-09 7.205525940D-13 -9.192608190D+04-2.639505950D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12811.591 -8.280409440D+04-3.115950071D+01 7.023577370D+00-9.521000020D-06 2.118160895D-09 -2.440713888D-13 1.135135468D-17 -9.729466770D+04-7.546243340D+00 CaH Gurvich,1996a pt1 p447 pt2 p353. 2 tpis96 CA 1.00H 1.00 0.00 0.00 0.00 0 41.0859400 229409.105 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8705.105 -4.513782230D+04 7.629429210D+02-1.280874223D+00 1.318774659D-02-1.481595334D-05 8.536573220D-09-1.989958945D-12 2.300378814D+04 3.053421525D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8705.105 -2.696952529D+06 8.607059750D+03-7.027454820D+00 7.467916310D-03-2.318610699D-06 3.423072420D-10-1.892679792D-14 -2.773819107D+04 7.845822010D+01 CaI Gurvich,1996a pt1 p474 pt2 p370. 2 tpis96 CA 1.00I 1.00 0.00 0.00 0.00 0 166.9824700 12183.320 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.120 -8.261790180D+02-8.508975900D+01 4.864171690D+00-7.863169650D-04 1.100493506D-06 -7.348030610D-10 2.010892767D-13 5.236753440D+02 3.585391680D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10018.120 1.771071309D+06-5.683643730D+03 1.153857476D+01-4.194020200D-03 1.291359961D-06 -1.730043579D-10 8.380762350D-15 3.583293200D+04-4.405917570D+01 CaI2 Gurvich,1996a pt1 p477 pt2 p372. 2 tpis96 CA 1.00I 2.00 0.00 0.00 0.00 0 293.8869400 -259319.505 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16050.995 -1.097851401D+03-1.459821761D+02 8.089341840D+00-1.305332923D-03 1.624199331D-06 -1.061194001D-09 2.825551217D-13 -3.272692980D+04-6.981714940D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16050.995 -1.623727104D+04-2.859530722D+00 7.502432190D+00-1.071178707D-06 2.544559095D-10 -3.083631004D-14 1.491836724D-18 -3.346341170D+04-3.567305740D+00 CaO Gurvich,1996a pt1 p443 pt2 p349. 3 tpis96 CA 1.00O 1.00 0.00 0.00 0.00 0 56.0774000 38005.308 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8953.108 3.889733070D+04-4.835677350D+02 5.077713250D+00 3.076235250D-04-1.159759897D-06 8.493433340D-10-1.495333366D-13 5.937643480D+03-3.955320730D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8953.108 -4.913106170D+07 1.495865950D+05-1.681654149D+02 9.381950260D-02-2.455529428D-05 3.074980720D-09-1.485914237D-13 -9.461511720D+05 1.235694769D+03 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8953.108 -3.504055130D+08 2.083212387D+05-3.978209270D+01 5.039268720D-03-3.220707680D-07 1.057379426D-11-1.396044154D-16 -1.662378721D+06 3.934491930D+02 CaO+ Gurvich,1996a pt1 p445 pt2 p351. 3 tpis96 CA 1.00O 1.00E -1.00 0.00 0.00 0 56.0768514 710237.542 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9163.110 1.098060332D+05-1.459992448D+03 9.880777940D+00-9.157564600D-03 8.707582560D-06 -4.390411080D-09 9.264854660D-13 9.150057350D+04-3.009947701D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9163.110 9.397843130D+05-2.993362243D+03 8.336191820D+00-2.303295087D-03 7.373967530D-07 -1.052888279D-10 5.257138410D-15 1.028098401D+05-2.461547836D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9163.110 -7.648645260D+07 1.739245253D+04 8.420288710D+00-1.168386844D-03 8.413684900D-08 -2.770799280D-12 3.569474430D-17 -8.643489770D+04-2.376513061D+01 CaOH Gurvich,1996a pt1 p451 pt2 p355. 2 tpis96 CA 1.00O 1.00H 1.00 0.00 0.00 0 57.0853400 -173307.350 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11049.697 4.620028900D+04-9.285672820D+02 9.175828770D+00-3.962828800D-03 2.505447308D-06 3.852068210D-11-3.352778470D-13 -1.798009717D+04-2.533704850D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11049.697 1.979972994D+06-5.598880990D+03 1.151348706D+01-1.668264707D-03 3.312573910D-07 -1.789056647D-11-3.580716410D-16 1.340196822D+04-4.646084260D+01 CaOH+ Gurvich,1996a pt1 p452 pt2 p356. 2 tpis96 CA 1.00O 1.00H 1.00E -1.00 0.00 0 57.0847914 372938.100 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11097.719 4.884342660D+04-9.832415100D+02 9.610182950D+00-5.204360660D-03 4.263049820D-06 -1.197590878D-09 9.028411890D-15 4.795056340D+04-2.827077334D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11097.719 8.637615370D+05-2.347302046D+03 7.981911200D+00 1.003160947D-04-6.240074170D-08 1.019540904D-11-5.698925280D-16 5.830580120D+04-2.152181937D+01 Ca(OH)2 Gurvich,1996a pt1 p455 pt2 p358. 2 tpis96 CA 1.00O 2.00H 2.00 0.00 0.00 0 74.0926800 -598338.869 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16592.281 8.389257540D+04-1.791902135D+03 1.621891031D+01-7.840857170D-03 5.095111610D-06 -6.955487550D-11-6.132152640D-13 -6.600405630D+04-6.070913920D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16592.281 1.721854884D+06-4.702217670D+03 1.396947691D+01 1.983791405D-04-1.243050592D-07 2.033402404D-11-1.137157819D-15 -4.443761350D+04-5.287444860D+01 CaS Gurvich,1996a pt1 p480 pt2 p374. 2 tpis96 CA 1.00S 1.00 0.00 0.00 0.00 0 72.1430000 121475.313 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9360.113 2.320990615D+04-4.518446080D+02 6.172333750D+00-3.598852020D-03 4.823731710D-06 -3.631733540D-09 1.212849867D-12 1.554597691D+04-7.686936462D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9360.113 -1.568353214D+07 5.293855810D+04-6.322467240D+01 4.027726380D-02-1.114855081D-05 1.464389344D-09-7.376078970D-14 -3.172022670D+05 4.799606012D+02 Ca2 Gurvich,1996a pt1 p439 pt2 p347. 2 tpis96 CA 2.00 0.00 0.00 0.00 0.00 0 80.1560000 341765.336 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11273.136 -8.582228620D+04 1.588188960D+02 1.103952055D+01-3.333196760D-02 5.345938810D-05 -4.011573240D-08 1.160486682D-11 3.770350800D+04-2.397744561D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11273.136 2.405966267D+05 5.775803820D+01 2.347436675D+00 1.199275034D-04-4.329150310D-08 7.015302690D-12-3.705660320D-16 4.081875400D+04 1.895399607D+01 Cd Hf:Cox,1989. Moore,1971. Gordon,1999. 3 g 7/97 CD 1.00 0.00 0.00 0.00 0.00 0 112.4110000 111800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.081751543D-04 1.816433041D-06 2.499999989D+00 3.129989231D-11-4.600710160D-14 3.407048740D-17-9.989497436D-21 1.270099766D+04 5.931549760D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -2.699757467D+05 7.866001140D+02 1.628169079D+00 4.594123290D-04-1.150420443D-07 1.074836707D-11 8.790199555D-17 7.675148260D+03 1.220006052D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.336284287D+09 9.320949110D+05-2.490956222D+02 3.302878610D-02-2.200384347D-06 7.425712550D-11-1.026730246D-15 -7.267528990D+06 2.167946107D+03 Cd+ Moore,1971. Gordon,1999. 3 g 7/97 CD 1.00E -1.00 0.00 0.00 0.00 0 112.4104514 985754.328 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.098344940D-04-4.343581620D-06 2.500000019D+00-4.389036810D-11 5.563969200D-14 -3.638228260D-17 9.607881995D-21 1.178129439D+05 6.624689450D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 1.484880812D+04-4.669153680D+01 2.557883006D+00-3.624701700D-05 1.213747570D-08 -2.072802814D-12 1.420665367D-16 1.181070109D+05 6.216414480D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -6.428364400D+07 4.740395160D+04-1.165755517D+01 2.220273739D-03-1.964219980D-07 9.262295070D-12-1.560026961D-16 -2.489244513D+05 1.263946278D+02 CL Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. 3 g 7/97 CL 1.00 0.00 0.00 0.00 0.00 0 35.4530000 121301.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6271.588 2.276215854D+04-2.168413293D+02 2.745185115D+00 2.451101694D-03-5.458011990D-06 4.417986880D-09-1.288134004D-12 1.501357068D+04 3.102963457D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6271.588 -1.697932930D+05 6.081726460D+02 2.128664090D+00 1.307367034D-04-2.644883596D-08 2.842504775D-12-1.252911731D-16 9.934387400D+03 8.844772103D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6271.588 -7.139687070D+07 4.499936330D+04-9.264315350D+00 1.657437964D-03-1.326219399D-07 5.533998870D-12-8.390301878D-17 -3.405333030D+05 1.069111426D+02 CL+ Moore,1971. Moore,1970a. Gordon,1999. 3 g 1/98 CL 1.00E -1.00 0.00 0.00 0.00 0 35.4524514 1378799.635 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6386.335 1.034697859D+05-1.293758873D+03 8.186702690D+00-9.916014600D-03 9.208472370D-06 -4.507426240D-09 9.182127880D-13 1.714758780D+05-2.766417931D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6386.335 4.056409480D+04-4.960165720D+01 3.101653630D+00-5.868738290D-04 2.252039316D-07 -3.299703020D-11 1.708780842D-15 1.652982337D+05 2.574942598D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6386.335 -3.078099946D+06-6.858418280D+02 3.092289282D+00-1.922260015D-05 3.805551560D-10 -1.571848967D-13 8.442513880D-18 1.683434405D+05 1.334407234D+00 CL- Hotop,1985. Gordon,1999. 3 g 4/97 CL 1.00E 1.00 0.00 0.00 0.00 0 35.4535486 -233957.972 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.888389093D+04 4.200642023D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.888389093D+04 4.200642023D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.888389093D+04 4.200642023D+00 CLCN Gurvich,1991 pt1 p230 pt2 p218 2 g 6/95 CL 1.00C 1.00N 1.00 0.00 0.00 0 61.4704000 134200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10669.042 7.274043430D+04-1.297344947D+03 1.107676527D+01-1.108430216D-02 1.614009477D-05 -1.088916772D-08 2.830952246D-12 2.084388986D+04-3.597370046D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10669.042 3.467573120D+05-1.957857370D+03 8.807806150D+00-4.388362780D-04 1.024761895D-07 -1.110675026D-11 4.986179420D-16 2.581923944D+04-2.636885363D+01 CLF Gurvich,1989 pt1 p190 pt2 p97. 2 tpis89 CL 1.00F 1.00 0.00 0.00 0.00 0 54.4514032 -55700.993 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8908.107 3.352210810D+04-3.688311900D+02 4.272288620D+00 2.549434508D-03-4.456830890D-06 3.413854120D-09-9.838685200D-13 -5.839369690D+03 2.318014199D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8908.107 3.045867173D+06-9.979328260D+03 1.684162254D+01-7.465850620D-03 2.336213612D-06 -3.365865460D-10 1.763082415D-14 5.447120800D+04-8.707987094D+01 CLF3 Gurvich,1989 pt1 p193 pt2 p98. 2 tpis89 CL 1.00F 3.00 0.00 0.00 0.00 0 92.4482096 -164600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13728.449 1.285175171D+05-2.140445721D+03 1.493096474D+01-6.042471040D-03 3.718968610D-06 -8.053201100D-10-7.985600530D-14 -1.138459640D+04-5.594838353D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13728.449 -2.294956235D+05-1.220741000D+02 1.009124644D+01-3.649724750D-05 8.058910750D-09 -9.230849950D-13 4.272569490D-17 -2.282840447D+04-2.511605479D+01 CLF5 Gurvich,1989 pt1 p194 pt2 p99. 2 tpis89 CL 1.00F 5.00 0.00 0.00 0.00 0 130.4450160 -238000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17930.396 2.459703939D+05-4.315348070D+03 2.727005972D+01-1.670193839D-02 1.421668208D-05 -6.426479740D-09 1.183099799D-12 -1.071423726D+04-1.267466837D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17930.396 -4.269327450D+05-2.058057390D+02 1.615465278D+01-6.212688180D-05 1.376637959D-08 -1.581335709D-12 7.336422490D-17 -3.361466600D+04-5.757531175D+01 CLO Gurvich,1989 pt1 p180 pt2 p90. 2 tpis89 CL 1.00O 1.00 0.00 0.00 0.00 0 51.4524000 101621.115 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9522.115 -1.687268145D+04 2.573812247D+02 2.175846120D+00 6.432061130D-03-8.568249500D-06 5.764971250D-09-1.545771209D-12 9.829518980D+03 1.386010503D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9522.115 4.093760520D+05-1.765985112D+03 7.087900630D+00-1.828450169D-03 7.103818100D-07 -1.209332942D-10 7.076441040D-15 2.151891784D+04-1.668645548D+01 CLO2 Gurvich,1989 pt1 p182 pt2 p91. 2 g 7/93 CL 1.00O 2.00 0.00 0.00 0.00 0 67.4518000 105000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10800.646 -1.127277696D+04 3.903032030D+02-3.843018530D-01 2.108677947D-02-2.793137755D-05 1.841289286D-08-4.839779150D-12 9.756933670D+03 2.913262700D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10800.646 -1.633793802D+05-3.161480670D+02 7.009787260D+00 2.837971144D-04-1.179925338D-07 2.920383252D-11-2.024030202D-15 1.184946452D+04-1.091168827D+01 CL2 Ref-Elm. Gurvich,1989 pt1 p177 pt2 p88. 2 tpis89 CL 2.00 0.00 0.00 0.00 0.00 0 70.9060000 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9181.110 3.462815170D+04-5.547126520D+02 6.207589370D+00-2.989632078D-03 3.173027290D-06 -1.793629562D-09 4.260043590D-13 1.534069331D+03-9.438331107D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9181.110 6.092569420D+06-1.949627662D+04 2.854535795D+01-1.449968764D-02 4.463890770D-06 -6.358525860D-10 3.327360290D-14 1.212117724D+05-1.690778824D+02 CL2O Gurvich,1989 pt1 p184 pt2 p92. 2 tpis89 CL 2.00O 1.00 0.00 0.00 0.00 0 86.9054000 79000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 7.798855400D+04-1.182537879D+03 9.526514660D+00-2.596163176D-03 8.696781310D-07 4.484098270D-10-3.044511967D-13 1.376729572D+04-2.484690718D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11695.482 -1.271743461D+05-6.741963220D+01 7.050022450D+00-1.988084386D-05 4.366209050D-09 -4.978580680D-13 2.295679186D-17 7.387289300D+03-8.797477254D+00 Co Hf:Hultgren,1973. Sugar,1985. Gordon,1999. 3 g 7/97 CO 1.00 0.00 0.00 0.00 0.00 0 58.9332000 428441.600 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6359.768 -2.598939184D+03 2.461989844D+02-6.106058370D-01 1.393005772D-02-2.210012979D-05 1.623755261D-08-4.534904351D-12 4.984613760D+04 2.257584199D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6359.768 1.381841305D+06-3.756036680D+03 6.657130650D+00-1.269246675D-03 1.464092329D-07 6.574946570D-12-1.102384178D-15 7.494442910D+04-2.258500836D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6359.768 -5.468015750D+08 4.037704950D+05-1.142413163D+02 1.663014422D-02-1.156228007D-06 3.862515150D-11-5.002032746D-16 -3.076031798D+06 1.003028648D+03 Co+ Sugar,1985. Gordon,1999. 3 g 7/97 CO 1.00E -1.00 0.00 0.00 0.00 0 58.9326514 1193003.307 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6291.507 1.028494160D+05-8.744731260D+02 4.279500280D+00 2.225857835D-03-7.457274570D-06 7.279221950D-09-2.347541963D-12 1.474895959D+05-5.679019220D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6291.507 2.907386174D+06-8.619705750D+03 1.188134934D+01-3.510647420D-03 5.748004680D-07 -2.534065135D-11 2.976607469D-16 1.977419221D+05-6.096533440D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6291.507 2.701785479D+09-1.604232092D+06 3.687314770D+02-4.041150820D-02 2.371848586D-06 -7.119952160D-11 8.635423717D-16 1.293631390D+07-3.201662470D+03 Co- Hotop,1985. Gordon,1999. 3 g 9/97 CO 1.00E 1.00 0.00 0.00 0.00 0 58.9337486 358414.372 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6306.772 3.459493760D+04-1.355041712D+02 1.116330898D+00 9.042761830D-03-1.454296726D-05 9.994940630D-09-2.595633259D-12 4.337037820D+04 1.270494975D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6306.772 -5.741394170D+05 1.763109207D+03 1.415561988D+00 3.776869690D-04-7.534179980D-08 7.995701540D-12-3.490440000D-16 3.083493114D+04 1.634360353D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6306.772 -7.121795840D+05 7.962447120D+02 2.328870839D+00 1.919463732D-05-1.179708474D-09 3.764228600D-14-4.875340940D-19 3.689285080D+04 9.511282720D+00 Cr Hf:Chase,1998 p963 6/79. Sugar,1985. Gordon,1999. 3 g 7/97 CR 1.00 0.00 0.00 0.00 0.00 0 51.9961000 397480.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 1.335658217D+03-2.102424026D+01 2.631908173D+00-4.246263250D-04 7.439194160D-07 -6.763931630D-10 2.507855625D-13 4.715866640D+04 6.005425450D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.120220789D+07 3.401163690D+04-3.657062170D+01 2.110296902D-02-5.518180140D-06 7.173601710D-10-3.505127367D-14 -1.688993440D+05 2.864481267D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.900886930D+09-2.462918543D+06 5.915632640D+02-6.697121640D-02 3.946957790D-06 -1.166504597D-10 1.367279456D-15 1.955381984D+07-5.133510550D+03 Cr+ Sugar,1985. Gordon,1999. 3 g 7/97 CR 1.00E -1.00 0.00 0.00 0.00 0 51.9955514 1056546.728 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 1.819187467D+02-2.188843517D+00 2.510676511D+00-2.706791825D-05 3.768492630D-08 -2.736784742D-11 8.115389932D-15 1.263380825D+05 6.506276170D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.342330790D+06-1.064261051D+04 1.557884307D+01-7.708971480D-03 2.158300274D-06 -2.368108110D-10 8.952805604D-15 1.932997670D+05-8.604356670D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.853867040D+08-4.114535830D+05 1.242898882D+02-1.610102894D-02 1.147677369D-06 -4.099673600D-11 5.728606039D-16 3.281645810D+06-1.034723629D+03 Cr- Hotop,1985. Gordon,1999. 3 g10/97 CR 1.00E 1.00 0.00 0.00 0.00 0 51.9966486 327023.428 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.858627870D+04 6.566835370D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.858627870D+04 6.566835370D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.858627870D+04 6.566835370D+00 CrN Chase,1998 p967. 2 j12/73 CR 1.00N 1.00 0.00 0.00 0.00 0 66.0028000 505008.800 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8777.789 -8.239129220D+03 3.008144202D+02 5.147874920D-01 1.129636791D-02-1.515183504D-05 1.010997229D-08-2.687775750D-12 5.845628120D+04 2.298028696D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8777.789 1.110672490D+06-3.690478540D+03 8.599056680D+00-2.125587223D-03 5.282358480D-07 -4.921139150D-11 1.404331106D-15 8.254804580D+04-2.799968411D+01 CrO Gurvich,1982 pt1 p13 pt2 p17. 3 tpis82 CR 1.00O 1.00 0.00 0.00 0.00 0 67.9955000 186581.318 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9849.118 9.373334110D+03 1.369743818D+02 1.621443428D+00 8.814095960D-03-1.232845360D-05 8.497960940D-09-2.315804197D-12 2.090948871D+04 1.781935787D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9849.118 1.092367332D+06-3.749758650D+03 9.007870210D+00-2.545445236D-03 6.928051680D-07 -6.390831950D-11 1.659741645D-15 4.447098210D+04-2.942600453D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9849.118 5.600191720D+08-3.409592350D+05 7.971428300D+01-7.045904880D-03 3.311256200D-07 -8.196877430D-12 8.487479810D-17 2.738393714D+06-6.629641700D+02 CrO2 Gurvich,1982 pt1 p16 pt2 p19. 2 tpis82 CR 1.00O 2.00 0.00 0.00 0.00 0 83.9949000 -108043.235 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10693.869 3.548629900D+04-2.298628537D+02 2.286289393D+00 1.616929338D-02-2.345198910D-05 1.631365714D-08-4.444269620D-12 -1.278912840D+04 1.442954956D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10693.869 -4.327109140D+05 1.915584657D+02 7.188247370D+00-5.694846190D-04 3.546366130D-07 -5.655123060D-11 2.908946349D-15 -1.743339545D+04-1.006424720D+01 CrO3 Gurvich,1982 pt1 p17 pt2 p20. 2 tpis82 CR 1.00O 3.00 0.00 0.00 0.00 0 99.9943000 -322037.084 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13040.072 4.183020060D+04-5.059348850D+02 4.432715670D+00 1.995079387D-02-2.920597649D-05 2.039330280D-08-5.580086630D-12 -3.769702400D+04 8.653827280D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13040.072 -6.283314010D+05 6.928158180D+02 8.971274600D+00 6.823365640D-04-2.235048825D-07 3.366785790D-11-1.614026492D-15 -4.723880200D+04-1.945305345D+01 CrO3- Gurvich,1982 pt1 p18 pt2 p21. 2 tpis82 CR 1.00O 3.00E 1.00 0.00 0.00 0 99.9948486 -632850.845 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 1.873455703D+05-2.300722991D+03 1.343953022D+01-1.663085846D-03-1.443973096D-06 2.045898933D-09-6.837555300D-13 -6.630111580D+04-4.930644200D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13423.739 -6.499682030D+05 4.522017620D+02 9.980575900D+00-4.214136730D-04 2.631277945D-07 -4.594543650D-11 2.659097549D-15 -8.350019730D+04-2.464810900D+01 Cs Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. 3 g 7/97 CS 1.00 0.00 0.00 0.00 0.00 0 132.9054500 76500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 5.466584070D+01-8.279346040D-01 2.504942210D+00-1.494620690D-05 2.425976774D-08 -2.013172322D-11 6.704271991D-15 8.459321390D+03 6.848825772D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 6.166040900D+06-1.896175522D+04 2.483229903D+01-1.251977234D-02 3.309017390D-06 -3.354012020D-10 9.626500908D-15 1.285111231D+05-1.522942188D+02 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -9.566231720D+08 4.321690420D+05-6.371801020D+01 5.246260580D-03-2.366560159D-07 5.848488480D-12-6.169370441D-17 -3.585268840D+06 6.156618174D+02 Cs+ Moore,1971. Gordon,1999. 3 g 1/98 CS 1.00E -1.00 0.00 0.00 0.00 0 132.9049014 458401.828 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.438737820D+04 6.182757992D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.438737820D+04 6.182757992D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -2.479469300D+08 1.405115456D+05-2.805027359D+01 3.087928133D-03-1.273598265D-07 -3.748818380D-13 1.214944533D-16 -1.072498017D+06 2.756827325D+02 Cs- Hotop,1985. Gordon,1999. 3 g10/97 CS 1.00E 1.00 0.00 0.00 0.00 0 132.9059986 24797.228 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.237029001D+03 6.182770382D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.237029001D+03 6.182770382D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.237029001D+03 6.182770382D+00 CsBO2 Gurvich,1982 pt1 p505 pt2 p526. 2 tpis82 CS 1.00B 1.00O 2.00 0.00 0.00 0 175.7152500 -686901.906 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14466.094 4.193609580D+04-6.664237400D+02 8.134835880D+00 2.902960302D-03-7.881467920D-07 -8.327694540D-10 4.441719110D-13 -8.122320070D+04-1.121622595D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14466.094 8.975579890D+04-1.656134283D+03 1.116468934D+01-4.476366990D-04 9.621091810D-08 -1.081470115D-11 4.938446740D-16 -7.610479670D+04-3.036616012D+01 CsBr Gurvich,1982 pt1 p490 pt2 p512. 2 tpis82 CS 1.00BR 1.00 0.00 0.00 0.00 0 212.8094500 -206828.875 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10406.125 1.639263647D+03-6.947477970D+01 4.860058720D+00-8.587780150D-04 1.375177550D-06 -9.891766980D-10 2.895433432D-13 -2.589550471D+04 4.465355690D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10406.125 -1.528329963D+05 1.259712657D+03 1.704268408D+00 2.776255318D-03-1.228389838D-06 2.698111786D-10-1.983534480D-14 -3.327842030D+04 2.484116659D+01 CsCL Gurvich,1982 pt1 p487 pt2 p509. 2 tpis82 CS 1.00CL 1.00 0.00 0.00 0.00 0 168.3584500 -242228.878 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10131.122 -2.538165292D+04 2.972839326D+02 2.667813848D+00 5.583272410D-03-8.529005090D-06 6.595191390D-09-1.989715823D-12 -3.189251450D+04 1.511365709D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10131.122 -3.674923480D+06 1.186152941D+04-1.063287842D+01 9.804117920D-03-3.277797460D-06 5.534233390D-10-3.401231500D-14 -1.048658658D+05 1.114096064D+02 CsF Gurvich,1982 pt1 p483 pt2 p506. 2 tpis82 CS 1.00F 1.00 0.00 0.00 0.00 0 151.9038532 -364214.884 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9645.116 1.843685799D+04-4.042409390D+02 6.383178860D+00-4.674323370D-03 6.630134010D-06 -4.760905530D-09 1.374569797D-12 -4.318489590D+04-7.226593230D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9645.116 -1.850863231D+06 5.625298800D+03-2.250022212D+00 4.109243540D-03-1.250243837D-06 1.941483152D-10-1.071166179D-14 -8.079827790D+04 5.135559450D+01 CsH Gurvich,1982 pt1 p477 pt2 p501. 2 tpis82 CS 1.00H 1.00 0.00 0.00 0.00 0 133.9133900 115950.106 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8846.106 1.620544411D+04-7.087016280D+01 2.480847135D+00 7.021985990D-03-1.007126309D-05 7.090639030D-09-1.950395735D-12 1.342777328D+04 9.894247170D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8846.106 -9.112146650D+05 3.576472750D+03-1.258058765D+00 4.314855150D-03-1.407820502D-06 2.154598897D-10-1.254525606D-14 -9.158717270D+03 3.908800030D+01 CsI Gurvich,1982 pt1 p494 pt2 p515. 2 tpis82 CS 1.00I 1.00 0.00 0.00 0.00 0 259.8099200 -152319.873 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10550.127 -4.072685650D+03 2.330073667D+01 4.387277690D+00 3.412084290D-04-2.175588153D-07 8.906787000D-11-2.182639837D-15 -1.978766885D+04 8.074657820D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10550.127 4.511259050D+06-1.341706362D+04 1.980984712D+01-8.359855550D-03 2.348201245D-06 -2.874285248D-10 1.208087750D-14 6.573439130D+04-1.021032592D+02 CsLi Gurvich,1982 pt1 p505 pt2 p527. 2 tpis82 CS 1.00LI 1.00 0.00 0.00 0.00 0 139.8464500 162146.324 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10341.124 1.368709568D+03-7.451297060D+01 4.845620930D+00-5.573667210D-04 4.953326760D-07 4.369068910D-10-4.608145770D-13 1.850577392D+04 2.112012017D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10341.124 7.481630230D+06-2.885297839D+04 4.631104990D+01-2.784288108D-02 8.787413490D-06 -1.264901197D-09 6.720186280D-14 1.945137819D+05-2.857846194D+02 CsNO2 Gurvich,1982 pt1 p499 pt2 p520. 2 tpis82 CS 1.00N 1.00O 2.00 0.00 0.00 0 178.9109500 -210339.828 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15980.172 -7.106010440D+04 1.272448257D+03-2.447362349D+00 3.064441948D-02-3.699225940D-05 2.259121812D-08-5.580635910D-12 -3.313370920D+04 4.954693336D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15980.172 -1.633503154D+05-8.468879580D+02 1.062853461D+01-2.508799215D-04 5.541255770D-08 -6.355591950D-12 2.946880031D-16 -2.403040739D+04-2.443488888D+01 CsNO3 Gurvich,1982 pt1 p501 pt2 p522. 2 tpis82 CS 1.00N 1.00O 3.00 0.00 0.00 0 194.9103500 -318486.390 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16563.610 -2.677219779D+04 9.011692690D+02-3.265340820D+00 4.298377700D-02-5.386751380D-05 3.384527520D-08-8.565223660D-12 -4.405304140D+04 5.118862689D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16563.610 -3.147517676D+05-1.367011655D+03 1.401012848D+01-4.018647130D-04 8.853614700D-08 -1.013466457D-11 4.691758730D-16 -3.549026670D+04-4.500692791D+01 CsNa Gurvich,1982 pt1 p506 pt2 p528. 2 tpis82 CS 1.00NA 1.00 0.00 0.00 0.00 0 155.8952200 125907.329 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10702.129 2.521738609D+04-4.295362490D+02 7.223094740D+00-8.460463000D-03 1.443905157D-05 -1.143624855D-08 3.183721930D-12 1.579099265D+04-8.838790300D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10702.129 3.879556790D+06-1.780167288D+04 3.491355800D+01-2.320080793D-02 7.861975840D-06 -1.171011257D-09 6.323927370D-14 1.195776556D+05-2.001754433D+02 CsO Gurvich,1982 pt1 p471 pt2 p493. 2 tpis82 CS 1.00O 1.00 0.00 0.00 0.00 0 148.9048500 37587.318 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9835.118 8.683958810D+03 4.250278170D+02-3.484055300D+00 3.801969830D-02-6.651927560D-05 5.173472190D-08-1.512567066D-11 1.969690015D+03 4.240796140D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9835.118 8.375544350D+05-2.418205772D+03 8.908065350D+00-3.378180040D-03 1.312755917D-06 -2.150508925D-10 1.219138980D-14 1.809493447D+04-2.460858580D+01 CsOH Gurvich,1997. 2 g 9/97 CS 1.00O 1.00H 1.00 0.00 0.00 0 149.9127900 -256000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11834.689 9.386960790D+03-5.009354260D+02 8.301351980D+00-3.235596840D-03 2.612406777D-06 -4.950613410D-10-1.038364927D-13 -3.025722427D+04-1.742194837D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11834.689 8.967171130D+05-2.323978587D+03 7.959644870D+00 1.101149275D-04-6.466013970D-08 1.045968201D-11-5.822514170D-16 -1.736258234D+04-1.864239624D+01 CsRb Gurvich,1982 pt1 p508 pt2 p530. 2 tpis82 CS 1.00RB 1.00 0.00 0.00 0.00 0 218.3732500 111477.332 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10972.132 -4.910922680D+03-9.209015550D+00 5.193377890D+00-4.390246990D-03 1.254790436D-05 -1.414878514D-08 5.101441310D-12 1.200498171D+04 5.361542930D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10972.132 -1.328693378D+07 3.414579470D+04-2.373696406D+01 7.070465400D-03 3.863450970D-07 -3.158132986D-10 2.667747207D-14 -2.124008997D+05 2.239970251D+02 Cs2 Gurvich,1982 pt1 p467 pt2 p492. 2 tpis82 CS 2.00 0.00 0.00 0.00 0.00 0 265.8109000 109404.333 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11029.133 -4.674158730D+04 5.952019510D+02 1.895333975D+00 4.082065810D-03 2.531487119D-06 -9.085139030D-09 4.290179930D-12 8.857282570D+03 2.391592727D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11029.133 -2.592739590D+07 7.539818910D+04-7.484086800D+01 3.692866790D-02-8.082497240D-06 8.171850730D-10-3.089285900D-14 -4.715045720D+05 5.860933750D+02 Cs2Br2 Gurvich,1982 pt1 p491 pt2 p513. 2 tpis82 CS 2.00BR 2.00 0.00 0.00 0.00 0 425.6189000 -565828.869 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22113.130 -6.321285180D+03-1.213153529D+01 1.004967112D+01-1.102100044D-04 1.365293456D-07 -8.856957070D-11 2.339447704D-14 -7.099771710D+04-7.539424790D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22113.130 -7.545846650D+03-2.087093009D-01 1.000018042D+01-8.034260730D-08 1.923604258D-11 -2.344698140D-15 1.139365834D-19 -7.105883540D+04-7.251793040D+00 Cs2CO3 Gurvich,1982 pt1 p503 pt2 p524. 2 tpis82 CS 2.00C 1.00O 3.00 0.00 0.00 0 325.8198000 -806447.939 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21179.061 -4.673130000D+04 9.436549060D+02-2.374670436D-01 4.168484610D-02-5.094372210D-05 3.132078394D-08-7.780421670D-12 -1.039162411D+05 4.055853980D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21179.061 -3.037149985D+05-1.517078400D+03 1.711941656D+01-4.449700120D-04 9.798325240D-08 -1.121256063D-11 5.189734780D-16 -9.420414770D+04-5.682006260D+01 Cs2CL2 Gurvich,1982 pt1 p487 pt2 p510. 2 tpis82 CS 2.00CL 2.00 0.00 0.00 0.00 0 336.7169000 -644658.398 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20944.712 -1.077956357D+04-5.346106950D+01 1.021710683D+01-4.789687030D-04 5.908946530D-07 -3.821416520D-10 1.006995985D-13 -8.029515170D+04-1.207856486D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20944.712 -1.625143966D+04-9.006137350D-01 1.000077173D+01-3.416194080D-07 8.144968080D-11 -9.897475280D-15 4.798330810D-19 -8.056513220D+04-1.081977337D+01 Cs2F2 Gurvich,1982 pt1 p484 pt2 p507. 2 tpis82 CS 2.00F 2.00 0.00 0.00 0.00 0 303.8077064 -891858.506 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19388.600 -9.942677480D+03-2.536723355D+02 1.100684073D+01-2.185640152D-03 2.664791874D-06 -1.708229209D-09 4.471151980D-13 -1.090582601D+05-2.000699602D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19388.600 -3.677946420D+04-4.355753480D+00 1.000366687D+01-1.603814186D-06 3.791469740D-10 -4.578687430D-14 2.209385787D-18 -1.103456448D+05-1.415086452D+01 Cs2I2 Gurvich,1982 pt1 p495 pt2 p516. 2 tpis82 CS 2.00I 2.00 0.00 0.00 0.00 0 519.6198400 -454033.097 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22584.903 -4.449286970D+03-5.321793660D+00 1.002183919D+01-4.853374850D-05 6.019338400D-08 -3.908226390D-11 1.032981014D-14 -5.757823380D+04-5.271267090D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22584.903 -4.983376010D+03-9.461179880D-02 1.000008229D+01-3.680962040D-08 8.844660910D-12 -1.081178562D-15 5.266141980D-20 -5.760501040D+04-5.144864890D+00 Cs2O Gurvich,1982 pt1 p473 pt2 p496. 2 tpis82 CS 2.00O 1.00 0.00 0.00 0.00 0 281.8103000 -142855.345 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14089.855 1.910533804D+04-4.962181530D+02 8.759606300D+00-3.511622790D-03 4.016479830D-06 -2.450899853D-09 6.172404890D-13 -1.677664956D+04-1.159258822D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14089.855 -4.119147410D+04-1.079255391D+01 7.008500470D+00-3.542955780D-06 8.081699120D-10 -9.499419930D-14 4.489122540D-18 -1.934377850D+04-1.203970450D+00 Cs2O+ Gurvich,1982 pt1 p474 pt2 p497. 2 tpis82 CS 2.00O 1.00E -1.00 0.00 0.00 0 281.8097514 283699.926 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14447.726 6.837056090D+02-2.435575007D+02 7.783037470D+00-1.414552725D-03 1.470799739D-06 -8.218821330D-10 1.911749489D-13 3.324194870D+04-4.750423560D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14447.726 -3.153085844D+04-5.771559030D+00 7.004482630D+00-1.848241331D-06 4.180882300D-10 -4.882376270D-14 2.295419936D-18 3.196227310D+04-5.434350690D-02 Cs2O2 Gurvich,1982 pt1 p476 pt2 p499. 2 tpis82 CS 2.00O 2.00 0.00 0.00 0.00 0 297.8097000 -247069.104 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17426.496 2.274505180D+04-5.667912570D+02 1.001728332D+01 2.547081016D-03-4.909216690D-06 3.848788910D-09-1.124566008D-12 -2.947334360D+04-1.841275291D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17426.496 -1.190032094D+05-9.261075260D+01 1.006915777D+01-2.766227147D-05 6.110752960D-09 -7.003595480D-13 3.243742520D-17 -3.255610740D+04-1.724868948D+01 Cs2O2H2 Gurvich,1997. 2 g 9/97 CS 2.00O 2.00H 2.00 0.00 0.00 0 299.8255800 -653000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23937.353 -1.085981041D+04-6.883068420D+02 1.643543354D+01-4.039220580D-03 2.331117156D-06 8.439651630D-10-6.859309730D-13 -7.939476230D+04-4.906196810D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23937.353 1.802857941D+06-4.656354750D+03 1.693566597D+01 2.117402535D-04-1.272249096D-07 2.066555839D-11-1.152390667D-15 -5.190813690D+04-5.849719160D+01 Cs2SO4 Gurvich,1982 pt1 p497 pt2 p518. 2 g10/99 CS 2.00S 1.00O 4.00 0.00 0.00 0 361.8735000 -1117651.834 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23988.166 6.153637870D+04-6.381374330D+02 6.894772090D+00 3.960182910D-02-5.529862010D-05 3.736332520D-08-9.973241830D-12 -1.339760310D+05-1.284432588D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23988.166 -5.223397520D+05-9.444155250D+02 1.970476453D+01-2.821225990D-04 6.240792280D-08 -7.163464070D-12 3.322667190D-16 -1.364179983D+05-6.820406795D+01 Cu Hf:Cox,1989. Sugar,1990. Gordon,1999. 3 g12/97 CU 1.00 0.00 0.00 0.00 0.00 0 63.5460000 337400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 7.713133150D+01-1.169236206D+00 2.506987803D+00-2.116434879D-05 3.441714710D-08 -2.862608999D-11 9.559250991D-15 3.983981210D+04 5.730813220D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.308090411D+06-8.503261000D+03 1.467859102D+01-8.467136520D-03 2.887821016D-06 -4.270659180D-10 2.304265084D-14 9.207535620D+04-7.854701560D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -6.490595890D+08 4.240323360D+05-1.028965806D+02 1.297259934D-02-7.766697680D-07 2.220446727D-11-2.441532031D-16 -3.305304580D+06 9.198622920D+02 Cu+ Sugar,1990. Gordon,1999. 3 g 3/98 CU 1.00E -1.00 0.00 0.00 0.00 0 63.5454514 1089079.728 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -2.452340093D-03 2.606893531D-05 2.499999890D+00 2.351922485D-10-2.669362382D-13 1.510315123D-16-3.278224814D-20 1.302400621D+05 5.075940770D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -2.181443016D+06 7.217858190D+03-6.941154750D+00 6.208248920D-03-2.139340497D-06 3.566431440D-10-2.081198501D-14 8.516456660D+04 7.116800670D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.994686480D+09-1.831416099D+06 4.294926960D+02-4.801927720D-02 2.836504248D-06 -8.452189040D-11 1.013018211D-15 1.468809255D+07-3.729918010D+03 Cu- Hotop,1985. Gordon,1999. 3 g10/97 CU 1.00E 1.00 0.00 0.00 0.00 0 63.5465486 212718.628 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.483864954D+04 5.075966030D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.483864954D+04 5.075966030D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.483864954D+04 5.075966030D+00 CuCL Chase,1998 p748. 2 j 3/66 CU 1.00CL 1.00 0.00 0.00 0.00 0 98.9990000 91090.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 1.469847736D+04-3.393167250D+02 5.723459590D+00-2.417296132D-03 2.858019864D-06 -1.757900548D-09 4.455047290D-13 1.131714015D+04-4.527352594D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9471.175 -2.577122410D+04-7.106346060D+00 4.505623180D+00 5.394548270D-05 5.386417960D-10 -6.348482770D-14 3.006622062D-18 9.566192870D+03 2.680067564D+00 CuF Chase,1998 p1013. 2 j12/77 CU 1.00F 1.00 0.00 0.00 0.00 0 82.5444032 -12550.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 3.761385410D+04-5.468104900D+02 5.832351720D+00-1.695312068D-03 1.218150880D-06 -3.713285280D-10 2.002276589D-14 5.865140720D+01-7.156930090D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9083.091 5.094154830D+05-1.415009870D+03 5.632349380D+00-1.629128410D-04-1.156611499D-07 5.066034080D-11-4.153205110D-15 6.305506600D+03-7.407773610D+00 CuF2 Chase,1998 p1017. 2 j12/77 CU 1.00F 2.00 0.00 0.00 0.00 0 101.5428064 -266940.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 6.573311280D+04-8.962430840D+02 7.917560940D+00 1.345667904D-03-4.162400010D-06 3.716181090D-09-1.155537597D-12 -2.916887325D+04-1.587076153D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12055.910 -1.650355082D+06 3.775362120D+03 3.889116550D+00 6.821912640D-04 1.875979026D-07 -5.677368110D-11 3.823248730D-15 -5.953371700D+04 1.522659664D+01 CuO Chase,1998 p1020. 2 j12/77 CU 1.00O 1.00 0.00 0.00 0.00 0 79.5454000 306270.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 4.689762240D+03-1.184808464D+02 4.566155240D+00 4.309058020D-04-8.309886400D-07 6.946638020D-10-2.108693366D-13 3.615190680D+04 1.733847344D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9750.939 3.582280170D+05-9.139366410D+02 5.136898670D+00 6.240577240D-05-1.558613495D-07 5.236803120D-11-4.026745620D-15 4.150792860D+04-2.634070960D+00 Cu2 Chase,1998 p1022. 2 j 9/66 CU 2.00 0.00 0.00 0.00 0.00 0 127.0920000 485340.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 -8.529183480D+02-9.720044930D+01 4.882233700D+00-7.371369400D-04 1.000575401D-06 -6.391989440D-10 1.668655797D-13 5.749307020D+04 1.105391325D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9930.154 -8.699399500D+04 3.209103870D+02 3.973802880D+00 5.080809670D-04-1.707470385D-07 3.219108190D-11-1.958830868D-15 5.506090190D+04 6.914502170D+00 Cu3CL3 Chase,1998 p874. 2 j 3/66 CU 3.00CL 3.00 0.00 0.00 0.00 0 296.9970000 -258570.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 4.487885320D+03-8.736644440D+02 1.936189091D+01-7.137447860D-03 8.560454870D-06 -5.419978740D-09 1.405175350D-12 -3.162689960D+04-5.976797945D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28723.690 -9.188559680D+04-1.571936430D+01 1.601294170D+01-5.572992370D-06 1.302748507D-09 -1.560175322D-13 7.480827570D-18 -3.608760740D+04-4.013211395D+01 D D0(D2): Herzberg,1970. Moore,1972. Gordon,1999. 3 g 6/97 D 1.00 0.00 0.00 0.00 0.00 0 2.0141020 221720.228 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.592128700D+04 5.917143380D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 6.050019210D+01-1.810766064D-01 2.500210817D+00-1.220711706D-07 3.715172170D-11 -5.660680210D-15 3.393920393D-19 2.592243752D+04 5.902125370D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.169259778D+08-1.309309862D+05 3.392595050D+01-3.805973810D-03 2.427699393D-07 -7.677967800D-12 9.624191177D-17 1.065922040D+06-2.726201602D+02 D+ Moore,1972. Gordon,1999. 3 g 9/96 D 1.00E -1.00 0.00 0.00 0.00 0 2.0135534 1540324.328 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.845120037D+05-1.018414521D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.845120037D+05-1.018414521D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.845120037D+05-1.018414521D-01 D- Hotop,1985. Gordon,1999. 3 g 8/96 D 1.00E 1.00 0.00 0.00 0.00 0 2.0146506 142752.728 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.642373393D+04-1.010243437D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.642373393D+04-1.010243437D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.642373393D+04-1.010243437D-01 DBr Gurvich,1989 pt1 p206 pt2 p107. 2 tpis89 D 1.00BR 1.00 0.00 0.00 0.00 0 81.9181020 -37036.496 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8668.104 -1.918282458D+04 2.020175399D+02 3.044629038D+00-1.488157450D-03 6.870897800D-06 -6.591160280D-09 2.093769216D-12 -6.560074400D+03 8.008690040D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8668.104 6.654000440D+05-2.594092228D+03 6.885879400D+00-1.103284901D-03 2.894201105D-07 -3.152037514D-11 1.011011776D-15 1.037813140D+04-1.973703653D+01 DCL Gurvich,1989 pt1 p188 pt2 p95. 2 tpis89 D 1.00CL 1.00 0.00 0.00 0.00 0 37.4671020 -93547.003 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8661.104 1.046421033D+04-2.313813446D+02 5.420693260D+00-7.508012650D-03 1.398672495D-05 -1.066249569D-08 3.011167635D-12 -1.128403374D+04-6.711842349D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8661.104 4.117284900D+05-1.764535217D+03 5.668877100D+00-3.475964170D-04 5.882688030D-08 3.760253130D-13-5.164600560D-16 -1.541258092D+03-1.275659404D+01 DF Gurvich,1989 pt1 p172 pt2 p80. 3 tpis89 D 1.00F 1.00 0.00 0.00 0.00 0 21.0125052 -276227.596 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8638.104 5.721370750D+04-7.311733800D+02 7.220870870D+00-9.423969350D-03 1.208025139D-05 -6.941812690D-09 1.538525476D-12 -3.069230024D+04-1.932760992D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8638.104 8.001172800D+05-2.438386832D+03 5.620664450D+00-2.020416838D-04 1.714418979D-08 2.697462563D-12-2.888297410D-16 -1.857447029D+04-1.473004444D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8638.104 1.924190104D+08-9.333761700D+04 1.929651319D+01-6.429319300D-04-1.978551386D-08 1.730048706D-12-3.030499069D-17 7.325924600D+05-1.428958225D+02 DOCL D0 estimated from HOCL. Jacox,1998 p155. 2 g 1/01 D 1.00O 1.00CL 1.00 0.00 0.00 0 53.4665020 -79538.686 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10324.814 6.852834290D+04-7.673444550D+02 5.933970140D+00 2.868820667D-03-5.207166370D-06 4.927572740D-09-1.709526276D-12 -6.824035050D+03-7.757833983D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10324.814 6.043066330D+05-2.646500381D+03 8.612474210D+00-5.532268240D-04 1.086845232D-07 -1.137381290D-11 4.904295520D-16 4.845795180D+03-2.588861801D+01 DO2 Gurvich,1989 pt1 p138 pt2 p49. 2 tpis89 D 1.00O 2.00 0.00 0.00 0.00 0 34.0129020 6487.344 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.344 -2.111479735D+04 6.023371750D+02-1.294877674D+00 1.812947970D-02-2.161807666D-05 1.391729127D-08-3.697740280D-12 -2.976943856D+03 3.272834480D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.344 -1.267224927D+06 2.799947016D+03 2.325174609D+00 2.726325070D-03-6.314507320D-07 6.729289200D-11-2.765192818D-15 -1.959411733D+04 1.789922833D+01 DO2- Gurvich,1989 pt1 p139 pt2 p50. 2 tpis89 D 1.00O 2.00E 1.00 0.00 0.00 0 34.0134506 -104795.510 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10079.890 1.048705051D+05-8.906236770D+02 5.666553560D+00 1.904603784D-03-1.215263210D-06 6.577513330D-10-2.147376147D-13 -8.942377250D+03-7.797219200D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10079.890 5.527661920D+05-2.796895783D+03 8.772206670D+00-6.291116630D-04 1.272331622D-07 -1.364440687D-11 6.005199440D-16 2.512066767D+03-2.890020381D+01 D2 Ref-Species. Gurvich,1989 pt1 p134 pt2 p45. 3 tpis89 D 2.00 0.00 0.00 0.00 0.00 0 4.0282040 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8569.103 2.125790482D+04-2.996945907D+02 5.130314980D+00-4.172970890D-03 5.014345720D-06 -2.126389969D-09 2.386536969D-13 3.944985900D+02-1.164191209D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8569.103 8.215168560D+05-2.365623159D+03 5.342974510D+00 6.928145990D-05-8.523671020D-08 2.456447415D-11-1.960597698D-15 1.434214587D+04-1.712600356D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8569.103 4.899848740D+08-3.112892916D+05 7.945961340D+01-8.425828740D-03 4.789458020D-07 -1.390917969D-11 1.637606941D-16 2.460108052D+06-6.637009520D+02 D2+ Chase,1998 p1041. 2 j 9/77 D 2.00E -1.00 0.00 0.00 0.00 0 4.0276554 1498568.325 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.000 -9.640959090D+04 1.243052385D+03-2.557714366D+00 1.343064234D-02-1.285600289D-05 6.463421670D-09-1.337616868D-12 1.730966171D+05 3.356314920D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8651.000 9.255951350D+05-4.505219940D+03 1.103203365D+01-4.706089030D-03 1.838068460D-06 -3.135924623D-10 1.857684975D-14 2.058298890D+05-5.283912240D+01 D2- Chase,1998 p1042. 2 j 9/77 D 2.00E 1.00 0.00 0.00 0.00 0 4.0287526 235160.621 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8713.851 -4.365332060D+03 3.112987057D+02 5.481950030D-01 9.956988110D-03-1.167000612D-05 6.975656410D-09-1.682718179D-12 2.597897625D+04 1.442223161D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8713.851 -5.798805190D+04-3.122959355D+02 4.730388280D+00 5.695900800D-05 2.018975430D-08 -2.311492448D-12 1.070266527D-16 2.851200896D+04-9.157527920D+00 D2O Gurvich,1989 pt1 p142 pt2 p51. 2 g 6/99 D 2.00O 1.00 0.00 0.00 0.00 0 20.0276040 -249210.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9960.017 6.958278470D+03-1.280889437D+01 3.595878870D+00 1.502093683D-03 3.594675050D-07 5.340417200D-10-5.181941270D-13 -3.101944566D+04 2.895556576D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9960.017 1.544193253D+06-5.474238900D+03 1.017542424D+01-9.619415540D-04 2.036545675D-07 -2.050566442D-11 8.510770690D-16 2.983248980D+03-4.465011570D+01 D2O2 Gurvich,1989 pt1 p142 pt2 p52. 2 g 6/99 D 2.00O 2.00 0.00 0.00 0.00 0 36.0270040 -144300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11565.639 2.957711324D+04-6.893037570D+01 2.043905473D+00 1.570281822D-02-1.935478714D-05 1.384941336D-08-4.104184900D-12 -1.802502679D+04 1.347156482D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11565.639 1.147867936D+06-5.225760930D+03 1.311088701D+01-1.179811896D-03 2.729336904D-07 -2.961433535D-11 1.310306129D-15 1.219580532D+04-5.690538200D+01 D2S Miller,1967. H2S data. 2 g 6/01 D 2.00S 1.00 0.00 0.00 0.00 0 36.0932040 -24006.550 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.553 3.988386480D+03-6.620792560D+01 4.393354450D+00-2.325113084D-03 1.189503465D-05 -1.146524521D-08 3.626190450D-12 -3.787385550D+03 9.238754375D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.553 4.235814630D+05-2.823776231D+03 8.962821840D+00-6.469231230D-04 1.634615644D-07 -1.797991376D-11 8.160939570D-16 1.204603509D+04-3.191047376D+01 F Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. 3 g 5/97 F 1.00 0.00 0.00 0.00 0.00 0 18.9984032 79380.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6518.460 1.137409088D+03-1.453392797D+02 4.077403610D+00-4.303360140D-03 5.728897740D-06 -3.819312900D-09 1.018322509D-12 9.311110120D+03-3.558982650D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6518.460 1.473506226D+04 8.149927360D+01 2.444371819D+00 2.120210026D-05-4.546918620D-09 5.109528730D-13-2.333894647D-17 8.388374650D+03 5.478710640D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6518.460 -2.926724756D+07 1.775674924D+04-1.814463258D+00 5.351200280D-04-3.513620800D-08 1.101519690D-12-1.061293837D-17 -1.319642721D+05 4.248814560D+01 F+ Moore,1971. Moore,1970a. Gordon,1999. 3 g 3/97 F 1.00E -1.00 0.00 0.00 0.00 0 18.9978546 1766816.332 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6710.732 -3.871680190D+04 3.218815660D+02 2.200920452D+00-2.455492688D-04 7.858355060D-07 -6.435987920D-10 1.839793564D-13 2.098830937D+05 7.816999240D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6710.732 1.649635664D+04 1.337351478D+02 2.332522942D+00 1.215277877D-04-4.801037700D-08 9.027225150D-12-5.470664940D-16 2.110745327D+05 6.625817090D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6710.732 7.599619330D+06-1.391106563D+03 1.714871534D+00 2.428311844D-04-1.894860146D-08 6.420828070D-13-8.257979730D-18 2.269126001D+05 1.102848944D+01 F- Hotop,1985. Gordon,1999. 3 g 1/98 F 1.00E 1.00 0.00 0.00 0.00 0 18.9989518 -255092.072 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -3.142572443D+04 3.264882710D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -3.142572443D+04 3.264882710D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -3.142572443D+04 3.264882710D+00 FCN Gurvich,1991 pt1 p229 pt2 p217. 2 g 5/99 F 1.00C 1.00N 1.00 0.00 0.00 0 45.0158032 34327.854 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 3.984454120D+04-6.988655360D+02 7.058839660D+00-1.404863382D-03 3.964652510D-06 -3.045609294D-09 7.923045900D-13 6.172627570D+03-1.505643174D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 3.981873550D+05-2.302971079D+03 9.027081390D+00-5.228710260D-04 1.191059272D-07 -1.280287231D-11 5.733807190D-16 1.588449451D+04-2.984971982D+01 FCO Hf:Gurvich,1991 pt1 p87. Jacox,1998 p193. 2 g12/99 F 1.00C 1.00O 1.00 0.00 0.00 0 47.0085032 -179418.150 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 1.132662744D+04-5.397918500D+01 2.966927601D+00 7.559959350D-03-6.211773580D-06 2.403781550D-09-3.369507750D-13 -2.240369579D+04 1.092652142D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 -6.085851580D+04-1.022397533D+03 7.527322560D+00-1.057942328D-04-1.365311093D-09 2.484612871D-12-9.997916800D-17 -1.805098416D+04-1.630331278D+01 FO Chase,1996b p582. 2 j 9/95 F 1.00O 1.00 0.00 0.00 0.00 0 34.9978032 109012.100 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9388.000 -3.912182440D+04 7.967036940D+02-1.634777767D+00 1.601810071D-02-2.095210771D-05 1.382740666D-08-3.664524950D-12 8.375525230D+03 3.383325720D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9388.000 -1.597940503D+06 4.377376380D+03-4.897507640D-01 2.682336321D-03-6.900804850D-07 7.246479680D-11-2.726912632D-15 -1.644248211D+04 3.559923610D+01 FO2,FOO Chase,1996b p582. 2 j 9/95 F 1.00O 2.00 0.00 0.00 0.00 0 50.9972032 25400.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11255.812 5.821564000D+03-2.347363967D+02 5.437338760D+00 2.165855252D-03 3.671472190D-07 -2.071530827D-09 9.431066850D-13 2.694856027D+03-1.168202057D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11255.812 -1.213166895D+06 2.493397189D+03 4.465065740D+00 9.416104040D-04-6.426472260D-08 -1.085643277D-11 1.216995394D-15 -1.596800286D+04 8.655193180D+00 FO2,OFO Chase,1996b p583. 2 j 9/95 F 1.00O 2.00 0.00 0.00 0.00 0 50.9972032 378600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10538.382 -7.734106400D+04 1.663800209D+03-9.612815160D+00 4.989156870D-02-6.946217130D-05 4.707787800D-08-1.258890729D-11 3.697092730D+04 7.795943040D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10538.382 -6.211867340D+05 9.369474590D+02 6.401558750D+00 2.136110846D-04-4.337977650D-08 4.667312240D-12-2.059767432D-16 3.638357270D+04-6.150264330D+00 F2 Ref-Elm. Gurvich,1989. pt1 p157 pt2 p73. 2 tpis89 F 2.00 0.00 0.00 0.00 0.00 0 37.9968064 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8825.106 1.018176308D+04 2.274241183D+01 1.971353040D+00 8.151604010D-03-1.148960090D-05 7.958652530D-09-2.167079526D-12 -9.586943000D+02 1.130600296D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8825.106 -2.941167790D+06 9.456597700D+03-7.738616150D+00 7.644712990D-03-2.241007605D-06 2.915845236D-10-1.425033974D-14 -6.071005610D+04 8.423835080D+01 F2O Gurvich,1989 pt1 p161 pt2 p76. 2 g 4/99 F 2.00O 1.00 0.00 0.00 0.00 0 53.9962064 24500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10911.521 3.082919995D+04-2.299506259D+02 2.603805825D+00 1.586111264D-02-2.345633734D-05 1.679619314D-08-4.703560330D-12 3.055185332D+03 1.050933022D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10911.521 -1.885374518D+05-2.100729689D+02 7.151239160D+00 1.327687906D-04 1.804705706D-08 -1.416973671D-12 6.489389390D-17 1.449129965D+03-1.257858336D+01 F2O2 FOOF. Chase,1996b p585. 2 j 9/95 F 2.00O 2.00 0.00 0.00 0.00 0 69.9956064 19200.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13778.453 5.612270460D+04-9.985952230D+02 8.980649390D+00 6.421900870D-03-9.888516020D-06 6.858061010D-09-1.842137493D-12 5.298712590D+03-2.239292195D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13778.453 -2.190563532D+05-3.910920810D+02 1.029107144D+01-1.163345202D-04 2.570922521D-08 -2.949199983D-12 1.367386916D-16 8.278020940D+02-2.756752555D+01 FS2F Difluorodisulfane. Chase,1998 p1146. 2 j 6/76 F 2.00S 2.00 0.00 0.00 0.00 0 102.1268064 -336435.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14595.300 1.144462280D+05-1.853247564D+03 1.394098518D+01-4.043689370D-03 1.370970316D-06 6.711903100D-10-4.624954960D-13 -3.351068330D+04-4.849215357D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14595.300 -2.077097921D+05-1.094539831D+02 1.008136946D+01-3.239537910D-05 7.125225270D-09 -8.134787410D-13 3.755022410D-17 -4.349446060D+04-2.346916058D+01 Fe Hf:Hultgren,1973. Sugar,1985. Gordon,1999. 3 g 5/97 FE 1.00 0.00 0.00 0.00 0.00 0 55.8450000 415471.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6850.327 6.790822660D+04-1.197218407D+03 9.843393310D+00-1.652324828D-02 1.917939959D-05 -1.149825371D-08 2.832773807D-12 5.466995940D+04-3.383946260D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6850.327 -1.954923682D+06 6.737161100D+03-5.486410970D+00 4.378803450D-03-1.116286672D-06 1.544348856D-10-8.023578182D-15 7.137370060D+03 6.504979860D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6850.327 1.216352511D+09-5.828563930D+05 9.789634510D+01-5.370704430D-03 3.192037920D-08 6.267671430D-12-1.480574914D-16 4.847648290D+06-8.697289770D+02 Fe+ Sugar,1985. Gordon,1999. 3 g 3/98 FE 1.00E -1.00 0.00 0.00 0.00 0 55.8444514 1184217.849 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6935.749 -5.691231620D+04 1.847134390D+02 4.196972120D+00-5.978275970D-03 1.054267912D-05 -8.059804320D-09 2.256925874D-12 1.401206571D+05-3.602542580D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6935.749 -8.176450090D+05 1.925359408D+03 1.717387154D+00 3.385338980D-04-9.813533120D-08 2.228179208D-11-1.483964439D-15 1.286352466D+05 1.500256262D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6935.749 1.065217491D+08-2.883923997D+04-2.821752459D+00 2.712846797D-03-3.107069182D-07 1.543726493D-11-2.725133516D-16 4.142981690D+05 4.053497330D+01 Fe- Hotop,1985. Gordon,1999. 3 g 9/97 FE 1.00E 1.00 0.00 0.00 0.00 0 55.8455486 393338.036 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6641.836 1.341276767D+05-1.775438064D+03 1.084366935D+01-1.499440282D-02 1.412129744D-05 -6.942189050D-09 1.410953082D-12 5.519472530D+04-4.140886490D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6641.836 -1.237808631D+05 8.249279070D+02 1.912936452D+00 2.280194065D-04-4.942014160D-08 5.591493490D-12-2.566386941D-16 4.156251610D+04 1.265367627D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6641.836 -1.008467687D+06 7.642402360D+02 2.332880311D+00 1.892649914D-05-1.170322571D-09 3.749758920D-14-4.871021520D-19 4.111417150D+04 9.680921840D+00 Fe(CO)5 Chase,1998 p698. 2 j 3/78 FE 1.00C 5.00O 5.00 0.00 0.00 0 195.8955000 -727850.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33145.399 3.797805710D+05-7.285928160D+03 5.400236180D+01-6.935400750D-02 1.026705717D-04 -7.207373130D-08 1.958981996D-11 -5.854580480D+04-2.604377836D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33145.399 1.116600852D+06-8.067074730D+03 3.652942410D+01-2.047190300D-03 4.441967750D-07 -4.932507130D-11 2.235704865D-15 -4.860661250D+04-1.754566113D+02 FeCL Chase,1998 p761. 2 j 6/65 FE 1.00CL 1.00 0.00 0.00 0.00 0 91.2980000 251040.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.153 1.117340353D+04-5.402144290D+01 3.486057920D+00 6.879837140D-03-1.273679557D-05 1.025321859D-08-3.051544011D-12 2.928681990D+04 9.428962979D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.153 5.288700220D+05-1.282897413D+03 5.798441690D+00-2.896589776D-04 3.343903810D-08 -1.469606582D-13-1.213444602D-16 3.726196730D+04-4.075134191D+00 FeCL2 Chase,1998 p822. 2 j12/70 FE 1.00CL 2.00 0.00 0.00 0.00 0 126.7510000 -141000.800 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14277.338 2.301121607D+04-5.858044060D+02 9.322903480D+00-3.006298824D-03 2.590788666D-06 -1.080178662D-09 2.341239608D-13 -1.621041276D+04-1.816752393D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14277.338 1.644123697D+05 6.928002690D+02 4.638270140D+00 2.754339782D-03-8.624218250D-07 1.170827576D-10-5.938061950D-15 -2.219721855D+04 1.116897701D+01 FeCL3 Chase,1998 p879. 2 j 6/65 FE 1.00CL 3.00 0.00 0.00 0.00 0 162.2040000 -1059104.288 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18214.073 4.284772100D+03-5.741705370D+02 1.220667256D+01-4.680434120D-03 5.609500470D-06 -3.549599500D-09 9.198543490D-13 -1.275688456D+05-2.887584081D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18214.073 -5.915740590D+04-1.033382228D+01 1.000849967D+01-3.657651870D-06 8.545873640D-10 -1.023070527D-13 4.904063640D-18 -1.305012050D+05-1.598494171D+01 FeO Chase,1998 p1239. 2 j 9/66 FE 1.00O 1.00 0.00 0.00 0.00 0 71.8444000 251040.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8837.031 1.569282213D+04-6.460188880D+01 2.458925470D+00 7.016047360D-03-1.021405947D-05 7.179297870D-09-1.978966365D-12 2.964572665D+04 1.326115545D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8837.031 -1.195971480D+05-3.624864780D+02 5.518880750D+00-9.978856890D-04 4.376913830D-07 -6.790629460D-11 3.639292680D-15 3.037985806D+04-3.633655420D+00 Fe(OH)2 Chase,1998 p1230. 2 j12/66 FE 1.00O 2.00H 2.00 0.00 0.00 0 89.8596800 -330536.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14209.461 4.443027200D+05-6.795140890D+03 3.894726210D+01-5.973005680D-02 7.046165430D-05 -4.087859510D-08 9.368766340D-12 -9.051420860D+03-1.931304058D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14209.461 1.612519190D+06-6.533241990D+03 1.842922816D+01-2.073249635D-03 4.265874360D-07 -4.564063130D-11 1.990105746D-15 -2.992568633D+03-8.445940590D+01 Fe2CL4 Chase,1998 p891. 2 j12/70 FE 2.00CL 4.00 0.00 0.00 0.00 0 253.5020000 -431370.400 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29849.201 1.501308814D+03-6.617096510D+02 1.826924882D+01-4.181494660D-03 4.196535050D-06 -2.188670747D-09 5.395194700D-13 -5.340057580D+04-4.935640680D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29849.201 1.402450973D+05 6.936064410D+02 1.313800410D+01 2.754333070D-03-8.623996010D-07 1.170782491D-10-5.937778080D-15 -5.974172730D+04-1.752491511D+01 Fe2CL6 Chase,1998 p928. 2 j 6/65 FE 2.00CL 6.00 0.00 0.00 0.00 0 324.4080000 -654377.600 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40447.854 -1.034544447D+04-8.234876600D+02 2.520090594D+01-6.845796790D-03 8.255820750D-06 -5.248965660D-09 1.365242237D-12 -8.131847190D+04-8.010768938D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40447.854 -9.999118000D+04-1.457716085D+01 2.201208460D+01-5.229481130D-06 1.226831608D-09 -1.473195806D-13 7.078272330D-18 -8.551496190D+04-6.143757198D+01 Ga Hf:Gurvich,1996a. Moore,1971. Johansson,1967. Gordon,1999. 3 g12/98 GA 1.00 0.00 0.00 0.00 0.00 0 69.7230000 272000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6551.115 2.387947890D+05-3.121634631D+03 1.630171272D+01-2.347922342D-02 1.932327565D-05 -7.316311870D-09 8.857387735D-13 4.732717380D+04-7.547172760D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6551.115 -5.544186520D+04 8.808624420D+02 1.760717716D+00 2.993259460D-04-5.610827310D-08 2.682832239D-12 3.132134914D-16 2.684351822D+04 1.252212023D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6551.115 2.288759836D+08-6.759297920D+04 2.526821493D+00 1.463058875D-03-1.250892936D-07 3.820116110D-12-3.997883065D-17 6.402915740D+05-8.083504020D+00 Ga+ IP:Johansson,1967. Moore,1971. Gordon,1999. 3 g12/98 GA 1.00E -1.00 0.00 0.00 0.00 0 69.7224514 856688.428 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.098344940D-04-4.343581620D-06 2.500000019D+00-4.389036810D-11 5.563969200D-14 -3.638228260D-17 9.607881995D-21 1.022899726D+05 5.215090460D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.566607140D+04-1.108845546D+02 2.635517951D+00-8.338973520D-05 2.734243614D-08 -4.555673740D-12 3.035050101D-16 1.029897430D+05 4.257075410D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 1.880791061D+08-1.410890480D+05 4.500268850D+01-6.445582900D-03 5.005999840D-07 -1.789454995D-11 2.439723414D-16 1.191428220D+06-3.545671850D+02 GaBr Gurvich,1996a pt1 p239 pt2 p193 2 tpis96 GA 1.00BR 1.00 0.00 0.00 0.00 0 149.6270000 -17967.880 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.119 -2.185275415D+03-7.672232970D+01 4.770805670D+00-4.497881060D-04 5.579853600D-07 -3.065156457D-10 7.042946040D-14 -3.138004818D+03 2.948144294D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.119 3.359805030D+05-8.406836680D+02 5.145084730D+00-3.265526000D-05-7.671022750D-08 3.635123820D-11-3.358177830D-15 2.035179445D+03-4.277894080D-01 GaBr2 Gurvich,1996a pt1 p241 pt2 p194. 2 tpis96 GA 1.00BR 2.00 0.00 0.00 0.00 0 229.5310000 -149180.952 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14024.948 7.081681620D+03-3.705766100D+02 8.418425360D+00-3.001930915D-03 3.595477670D-06 -2.276883735D-09 5.913221770D-13 -1.821116655D+04-9.512572050D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14024.948 -3.302294360D+05 4.766722650D+02 7.104725400D+00-5.522771210D-04 3.159876015D-07 -5.513637150D-11 3.173293230D-15 -2.365683620D+04-1.162714892D+00 GaBr3 Gurvich,1996a pt1 p243 pt2 p196. 2 tpis96 GA 1.00BR 3.00 0.00 0.00 0.00 0 309.4350000 -292962.663 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19037.337 6.363807340D+03-5.142040450D+02 1.196065138D+01-4.134637650D-03 4.933978330D-06 -3.111868526D-09 8.043631480D-13 -3.570415500D+04-2.556896053D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19037.337 -5.103063750D+04-9.395209690D+00 1.000768765D+01-3.295954300D-06 7.679838140D-10 -9.175147260D-14 4.391186940D-18 -3.833402150D+04-1.410315914D+01 GaCL Gurvich,1996a pt1 p231 pt2 p186 2 tpis96 GA 1.00CL 1.00 0.00 0.00 0.00 0 105.1760000 -69621.440 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9609.116 6.417143000D+03-2.257949147D+02 5.311673690D+00-1.562280975D-03 1.836579731D-06 -1.100421873D-09 2.725812445D-13 -8.593892330D+03-1.695911735D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9609.116 -4.864842240D+05 1.452870183D+03 2.719542959D+00 1.144285628D-03-3.431452860D-07 5.470440480D-11-3.019622103D-15 -1.895084035D+04 1.570926145D+01 GaCL2 Gurvich,1996a pt1 p232 pt2 p187. 2 tpis96 GA 1.00CL 2.00 0.00 0.00 0.00 0 140.6290000 -220978.909 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13513.391 2.225481851D+04-6.046218440D+02 9.220388910D+00-4.554400790D-03 5.324855180D-06 -3.308605570D-09 8.462235560D-13 -2.564550386D+04-1.685409262D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13513.391 -3.445405300D+05 4.714437160D+02 7.108775480D+00-5.539433560D-04 3.163638240D-07 -5.518023930D-11 3.175353030D-15 -3.230936160D+04-3.744840740D+00 GaCL3 Gurvich,1996a pt1 p235 pt2 p189. 2 tpis96 GA 1.00CL 3.00 0.00 0.00 0.00 0 176.0820000 -432624.753 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17375.247 4.784948400D+04-1.162678125D+03 1.408954213D+01-8.106134290D-03 9.219430160D-06 -5.599710550D-09 1.404852600D-12 -4.915909730D+04-4.282179383D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17375.247 -9.466917310D+04-2.561468254D+01 1.002010048D+01-8.354073070D-06 1.901439055D-09 -2.231168493D-13 1.052949609D-17 -5.518201430D+04-1.864958383D+01 GaF Gurvich,1996a pt1 p224 pt2 p179 2 tpis96 GA 1.00F 1.00 0.00 0.00 0.00 0 88.7214032 -232608.491 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9081.109 3.670398010D+04-5.336572220D+02 5.759291920D+00-1.506128492D-03 9.509038450D-07 -1.830941130D-10-3.135959193D-14 -2.647075690D+04-6.589321880D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9081.109 -2.983392279D+05 7.225157870D+02 3.639557430D+00 5.546736760D-04-1.464901450D-07 2.177385396D-11-1.031058874D-15 -3.408528710D+04 7.553960000D+00 GaF2 Gurvich,1996a pt1 p225 pt2 p180. 2 tpis96 GA 1.00F 2.00 0.00 0.00 0.00 0 107.7198064 -516712.441 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12115.659 6.842539530D+04-8.897617740D+02 7.707455490D+00 2.072150890D-03-5.289981930D-06 4.564127420D-09-1.406942753D-12 -5.919856150D+04-1.341142116D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12115.659 4.100251360D+05-1.723259472D+03 8.951329220D+00-1.059205682D-03 2.745755154D-07 -2.907681311D-11 1.084834142D-15 -5.376571600D+04-2.113835528D+01 GaF3 Gurvich,1996a pt1 p226 pt2 p182. 2 tpis96 GA 1.00F 3.00 0.00 0.00 0.00 0 126.7182096 -921476.983 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15223.017 9.593266700D+04-1.355507494D+03 1.097760197D+01 3.461571720D-03-8.469551950D-06 7.222468930D-09-2.213328653D-12 -1.061479087D+05-3.212651850D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15223.017 -2.096961760D+05-1.431211274D+02 1.010568378D+01-4.184936820D-05 9.164759450D-09 -1.042661957D-12 4.799163450D-17 -1.136678134D+05-2.392539330D+01 GaH Gurvich,1996a pt1 p220 pt2 p177 2 tpis96 GA 1.00H 1.00 0.00 0.00 0.00 0 70.7309400 214323.404 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8673.104 -4.391876200D+04 6.254457120D+02 3.276862890D-01 6.496641500D-03-3.802970010D-06 2.852103704D-10 3.626809130D-13 2.171260108D+04 2.224032244D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8673.104 3.257993990D+06-1.109099502D+04 1.801126796D+01-8.167719110D-03 2.601293566D-06 -3.813459350D-10 2.028049649D-14 9.369778240D+04-9.820900220D+01 GaI Gurvich,1996a pt1 p247 pt2 p200 2 tpis96 GA 1.00I 1.00 0.00 0.00 0.00 0 196.6274700 44871.122 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10109.122 -3.661855030D+03-3.206924180D+01 4.599961920D+00-8.899475460D-05 1.162792633D-07 -1.812351457D-11-7.584619640D-15 4.198649370D+03 4.928964650D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10109.122 1.498356654D+06-4.551967240D+03 9.803005350D+00-2.943735609D-03 8.658040510D-07 -1.106638204D-10 5.007836860D-15 3.291811910D+04-3.227359770D+01 GaI2 Gurvich,1996a pt1 p249 pt2 p201. 2 tpis96 GA 1.00I 2.00 0.00 0.00 0.00 0 323.5319400 -28954.965 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14470.935 -9.831395900D+02-2.152621259D+02 7.844318760D+00-1.819797849D-03 2.210706958D-06 -1.416110855D-09 3.713762930D-13 -4.534090230D+03-4.250516810D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14470.935 -3.202879750D+05 4.796502330D+02 7.102333960D+00-5.512657830D-04 3.157543452D-07 -5.510871940D-11 3.171977730D-15 -9.180919610D+03 7.275204880D-01 GaI3 Gurvich,1996a pt1 p250 pt2 p203. 2 tpis96 GA 1.00I 3.00 0.00 0.00 0.00 0 450.4364100 -115877.240 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20122.760 -5.663472650D+03-2.425937116D+02 1.095451119D+01-2.059175489D-03 2.499117622D-06 -1.596502506D-09 4.167644060D-13 -1.576722832D+04-1.646129942D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20122.760 -3.164040130D+04-4.208662830D+00 1.000352001D+01-1.532650180D-06 3.611531540D-10 -4.350978870D-14 2.095704875D-18 -1.700058453D+04-1.090291552D+01 GaO Gurvich,1996a pt1 p214 pt2 p174 2 tpis96 GA 1.00O 1.00 0.00 0.00 0.00 0 85.7224000 146823.607 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8925.107 7.325543910D+04-9.804269510D+02 7.844122760D+00-7.171072850D-03 7.872780510D-06 -2.401464112D-09-2.594919458D-13 2.140581724D+04-1.799742951D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8925.107 2.937313804D+06-1.118314112D+04 1.859366773D+01-6.854753450D-03 1.665399251D-06 -1.887560878D-10 7.972686920D-15 8.530248080D+04-9.904040480D+01 GaOH Gurvich,1996a pt1 p222 pt2 p178. 2 tpis96 GA 1.00O 1.00H 1.00 0.00 0.00 0 86.7303400 -143630.495 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10583.608 6.963101870D+04-1.247828695D+03 1.022001611D+01-5.922534390D-03 4.643387400D-06 -1.215936978D-09-2.945243614D-14 -1.275397794D+04-3.217063000D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10583.608 8.429051010D+05-2.372324595D+03 8.009071090D+00 8.777230710D-05-5.943068910D-08 9.841943440D-12-5.531552790D-16 -3.751788250D+03-2.171053719D+01 Ga2Br2 Gurvich,1996a pt1 p244 pt2 p197. 2 tpis96 GA 2.00BR 2.00 0.00 0.00 0.00 0 299.2540000 -136963.692 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20793.308 -1.117183241D+04-7.471471620D+01 1.030246084D+01-6.657929850D-04 8.200515850D-07 -5.297021520D-10 1.394553192D-13 -1.913297856D+04-1.317110316D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20793.308 -1.885373131D+04-1.263621802D+00 1.000108034D+01-4.774975660D-07 1.137227648D-10 -1.380820486D-14 6.690242430D-19 -1.951053843D+04-1.141667594D+01 Ga2Br4 Gurvich,1996a pt1 p245 pt2 p198. 2 tpis96 GA 2.00BR 4.00 0.00 0.00 0.00 0 459.0620000 -415820.034 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30591.766 -1.315545939D+04-4.136553020D+02 1.762849229D+01-3.514652160D-03 4.266937730D-06 -2.726515882D-09 7.118924490D-13 -5.283101810D+04-4.427520690D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30591.766 -5.742167210D+04-7.160137370D+00 1.600598947D+01-2.608182270D-06 6.146455950D-10 -7.405438650D-14 3.567126630D-18 -5.493389760D+04-3.479271660D+01 Ga2Br6 Gurvich,1996a pt1 p246 pt2 p199. 2 tpis96 GA 2.00BR 6.00 0.00 0.00 0.00 0 618.8700000 -673688.732 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41151.266 -6.725116890D+03-8.067526550D+02 2.511671424D+01-6.636514570D-03 7.977555700D-06 -5.059685210D-09 1.313546388D-12 -8.370635200D+04-7.585278720D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 41151.266 -9.526173000D+04-1.444681880D+01 2.201192546D+01-5.145006740D-06 1.204348449D-09 -1.443806473D-13 6.928270740D-18 -8.782223300D+04-5.765895120D+01 Ga2CL2 Gurvich,1996a pt1 p237 pt2 p190. 2 tpis96 GA 2.00CL 2.00 0.00 0.00 0.00 0 210.3520000 -220972.686 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19488.425 -9.246133700D+03-2.592159934D+02 1.102847129D+01-2.231983927D-03 2.720723456D-06 -1.743798624D-09 4.563666040D-13 -2.834059821D+04-2.067773272D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19488.425 -3.668954200D+04-4.434580680D+00 1.000373051D+01-1.630793333D-06 3.853753320D-10 -4.652527730D-14 2.244498791D-18 -2.965633085D+04-1.469535817D+01 Ga2CL4 Gurvich,1996a pt1 p237 pt2 p191. 2 tpis96 GA 2.00CL 4.00 0.00 0.00 0.00 0 281.2580000 -602326.828 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27315.392 1.637343702D+04-1.140637354D+03 2.030139827D+01-8.997746200D-03 1.067254867D-05 -6.700290620D-09 1.725749144D-12 -7.162385010D+04-6.666361900D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27315.392 -1.127110409D+05-2.138517542D+01 1.601738077D+01-7.415564640D-06 1.721694751D-09 -2.051361953D-13 9.797311500D-18 -7.746853380D+04-4.147280870D+01 Ga2CL6 Gurvich,1996a pt1 p238 pt2 p192. 2 tpis96 GA 2.00CL 6.00 0.00 0.00 0.00 0 352.1640000 -962463.532 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36359.799 6.089469840D+04-2.104456302D+03 2.959653878D+01-1.537809796D-02 1.779096808D-05 -1.095619429D-08 2.779706493D-12 -1.118400535D+05-1.121945814D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 36359.799 -1.898445426D+05-4.413655240D+01 2.203505047D+01-1.470071128D-05 3.369512810D-09 -3.975462800D-13 1.884231868D-17 -1.226969998D+05-6.745332883D+01 Ga2F2 Gurvich,1996a pt1 p228 pt2 p183. 2 tpis96 GA 2.00F 2.00 0.00 0.00 0.00 0 177.4428064 -606231.344 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.856 2.978130650D+04-1.013975520D+03 1.374933053D+01-7.728050960D-03 9.064007330D-06 -5.641193220D-09 1.443106716D-12 -7.086083370D+04-4.109833950D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.856 -8.773234930D+04-1.983775870D+01 1.001594030D+01-6.744402830D-06 1.556129063D-09 -1.845316975D-13 8.780884020D-18 -7.607368630D+04-1.908325521D+01 Ga2F4 Gurvich,1996a pt1 p228 pt2 p184. 2 tpis96 GA 2.00F 4.00 0.00 0.00 0.00 0 215.4396128 -1325002.958 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22653.242 1.422079998D+05-2.798829941D+03 2.395904235D+01-1.293904774D-02 1.223101326D-05 -6.251209820D-09 1.334919195D-12 -1.496013710D+05-9.734153640D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22653.242 -2.704366090D+05-1.049957196D+02 1.607903965D+01-3.178895920D-05 7.049582720D-09 -8.102379520D-13 3.760540530D-17 -1.644169589D+05-4.896591730D+01 Ga2F6 Gurvich,1996a pt1 p230 pt2 p185. 2 tpis96 GA 2.00F 6.00 0.00 0.00 0.00 0 253.4364192 -2017623.843 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30131.476 2.409045572D+05-4.142379800D+03 3.195773720D+01-1.297914290D-02 8.959282190D-06 -2.733621068D-09 1.554030994D-13 -2.272785240D+05-1.398403732D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 30131.476 -4.368664800D+05-2.128208368D+02 2.215886373D+01-6.346287910D-05 1.399738556D-08 -1.601732039D-12 7.407584420D-17 -2.494298707D+05-7.787635830D+01 Ga2I2 Gurvich,1996a pt1 p252 pt2 p204. 2 tpis96 GA 2.00I 2.00 0.00 0.00 0.00 0 393.2549400 13520.947 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.947 -8.960252670D+03-3.172057210D+01 1.012930491D+01-2.860191165D-04 3.535333010D-07 -2.289632389D-10 6.040085360D-14 -1.233174068D+03-9.801968380D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21497.947 -1.219056501D+04-5.287554470D-01 1.000045392D+01-2.011599344D-07 4.799467810D-11 -5.834781080D-15 2.829565069D-19 -1.393258606D+03-9.052614910D+00 Ga2I4 Gurvich,1996a pt1 p253 pt2 p205. 2 tpis96 GA 2.00I 4.00 0.00 0.00 0.00 0 647.0638800 -159267.987 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32583.813 -1.769495991D+04-1.354871509D+02 1.654625333D+01-1.199014713D-03 1.473754848D-06 -9.504796570D-10 2.499380837D-13 -2.333405795D+04-3.325712890D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 32583.813 -3.171299760D+04-2.287068836D+00 1.600194812D+01-8.588964380D-07 2.041966602D-10 -2.476145769D-14 1.198551944D-18 -2.401940505D+04-3.008672521D+01 Ga2I6 Gurvich,1996a pt1 p253 pt2 p206. 2 tpis96 GA 2.00I 6.00 0.00 0.00 0.00 0 900.8728200 -317294.623 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43573.378 -2.110891458D+04-3.695404160D+02 2.346811836D+01-3.189178210D-03 3.890339040D-06 -2.494830378D-09 6.532007280D-13 -4.301188090D+04-6.014811500D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43573.378 -6.015698150D+04-6.329209230D+00 2.200533040D+01-2.332008629D-06 5.513868480D-10 -6.659445350D-14 3.213670430D-18 -4.488699380D+04-5.161008750D+01 Ga2O Gurvich,1996a pt1 p216 pt2 p175. 2 tpis96 GA 2.00O 1.00 0.00 0.00 0.00 0 155.4454000 -99457.457 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12162.595 5.697197180D+04-8.074085990D+02 7.733061540D+00 1.478450874D-03-4.097743430D-06 3.581158920D-09-1.107073202D-12 -9.512216820D+03-1.256149299D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12162.595 -1.193874986D+05-8.719341610D+01 7.064678200D+00-2.571524542D-05 5.651108490D-09 -6.448190540D-13 2.975374645D-17 -1.393694796D+04-6.942801300D+00 Ge Hf:Gurvich,1991 pt1 p311. Sugar,1993. Gordon,1999. 3 g 3/99 GE 1.00 0.00 0.00 0.00 0.00 0 72.6400000 367800.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7398.584 -2.059215242D+04-1.432022103D+02 4.506002330D+00 1.547187840D-03-8.518296550D-06 8.243824460D-09-2.566167305D-12 4.363070860D+04-6.224648889D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7398.584 -8.565413840D+05 3.917958660D+03-1.809888212D+00 2.276482224D-03-5.365627550D-07 5.984958090D-11-2.541700646D-15 1.956518798D+04 3.841408752D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7398.584 2.423965136D+07-2.543605174D+04 1.456087539D+01-2.592562254D-03 2.658628502D-07 -1.122785077D-11 1.620997559D-16 2.295812461D+05-8.953523898D+01 Ge+ Sugar,1993. Gordon,1999. 3 g 3/99 GE 1.00E -1.00 0.00 0.00 0.00 0 72.6394514 1134984.385 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.785 -3.453666430D+05 4.008449710D+03-1.522395737D+01 3.626030020D-02-3.351367260D-05 1.431059219D-08-2.236976459D-12 1.157058042D+05 1.090158182D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.785 -2.244860570D+06 5.165531140D+03-3.867516510D-01 8.528730940D-04-1.386040003D-07 1.155945775D-11-3.784413134D-16 1.006823985D+05 2.965845411D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6205.785 5.768056240D+07-3.078606210D+04 8.706291820D+00-4.942233500D-04-2.690467703D-11 1.853441677D-12-5.082067525D-17 3.857785420D+05-4.842537137D+01 Ge- Hotop,1985. Gordon,1999. 3 g 3/99 GE 1.00E 1.00 0.00 0.00 0.00 0 72.6405486 245402.540 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6980.940 2.989142308D+03 8.657417230D+01 2.191868507D+00 5.900795270D-04-6.375800580D-07 3.661132150D-10-8.689778450D-14 2.835695190D+04 9.417623637D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6980.940 1.352040246D+04-5.048518780D-01 2.500140247D+00-3.652944160D-09-6.716722200D-12 1.378119925D-15-8.475212940D-20 2.881739757D+04 7.577953867D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6980.940 1.079877187D+04 1.149969180D+00 2.499738027D+00 3.051383052D-08-1.930296476D-12 6.305166240D-17-8.327676240D-22 2.880429709D+04 7.581467327D+00 GeBr Gurvich,1991 pt1 p333 pt2 p287. 2 tpis91 GE 1.00BR 1.00 0.00 0.00 0.00 0 152.5440000 137438.119 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9864.119 -5.680774630D+04 9.173361260D+02-2.224809366D+00 2.171239242D-02-3.035490868D-05 2.011776305D-08-5.202915040D-12 1.104192901D+04 4.107865983D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9864.119 2.256750476D+05-7.310715460D+02 6.263283810D+00-1.198085447D-03 4.000377770D-07 -5.429937880D-11 2.510481953D-15 1.942863606D+04-6.106507844D+00 GeBr2 Gurvich,1991 pt1 p334 pt2 p288. 2 tpis91 GE 1.00BR 2.00 0.00 0.00 0.00 0 232.4480000 -60962.897 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14193.463 -1.649285325D+03-2.296262116D+02 7.900144680D+00-1.936685504D-03 2.345776175D-06 -1.496279368D-09 3.901453500D-13 -8.316624210D+03-6.918156136D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14193.463 -2.636655245D+04-3.990509020D+00 7.003327440D+00-1.445749787D-06 3.401591360D-10 -4.093457030D-14 1.969987842D-18 -9.484999250D+03-1.673617098D+00 GeBr3 Gurvich,1991 pt1 p335 pt2 p289. 2 tpis91 GE 1.00BR 3.00 0.00 0.00 0.00 0 312.3520000 -119031.308 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18549.492 2.725568677D+03-5.186213260D+02 1.199957754D+01-4.251024530D-03 5.103629720D-06 -3.233706250D-09 8.388358860D-13 -1.477988251D+04-2.534555678D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18549.492 -5.433926700D+04-9.280327950D+00 1.000765019D+01-3.297322150D-06 7.712929260D-10 -9.241571850D-14 4.432876230D-18 -1.742697092D+04-1.366946296D+01 GeBr4 Gurvich,1991 pt1 p336 pt2 p290. 2 tpis91 GE 1.00BR 4.00 0.00 0.00 0.00 0 392.2560000 -291000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23963.218 5.431940390D+03-6.777748800D+02 1.560015305D+01-5.507788880D-03 6.594764290D-06 -4.170146140D-09 1.080116643D-12 -3.557606400D+04-4.209122927D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23963.218 -6.977757910D+04-1.179873115D+01 1.300953955D+01-4.024938750D-06 9.203567210D-10 -1.076853369D-13 5.040954800D-18 -3.904148160D+04-2.689436070D+01 GeCL Gurvich,1991 pt1 p328 pt2 p283. 2 tpis91 GE 1.00CL 1.00 0.00 0.00 0.00 0 108.0930000 69029.915 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9599.115 1.069724739D+04-2.241238266D+01 1.987371070D+00 1.368270905D-02-2.358294414D-05 1.786756020D-08-5.102503250D-12 7.440683390D+03 1.505837189D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9599.115 -3.784193250D+05 1.429309204D+03 3.194854640D+00 8.119939120D-04-2.652459954D-07 5.151957880D-11-3.534214570D-15 -2.087046335D+03 1.385033820D+01 GeCL2 Gurvich,1991 pt1 p330 pt2 p284. 2 tpis91 GE 1.00CL 2.00 0.00 0.00 0.00 0 143.5460000 -171000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13276.791 1.838536673D+04-5.827205340D+02 9.161404660D+00-4.464786030D-03 5.244873550D-06 -3.268067210D-09 8.367575420D-13 -1.975798598D+04-1.734321630D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13276.791 -4.890128920D+04-1.126210418D+01 7.009063530D+00-3.839180730D-06 8.865633570D-10 -1.052000540D-13 5.008422220D-18 -2.275254424D+04-4.656641298D+00 GeCL3 Hf:Gurvich,1991 pt1 p331. Gurvich,1979 pt2 p287. 2 g 6/01 GE 1.00CL 3.00 0.00 0.00 0.00 0 178.9990000 -266950.589 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17559.437 1.935859579D+04-8.342020000D+02 1.312702530D+01-6.511390020D-03 7.696277480D-06 -4.818541730D-09 1.238399959D-12 -3.097218753D+04-3.552547184D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17559.437 -7.574499820D+04-1.579213420D+01 1.001278835D+01-5.441738310D-06 1.260936724D-09 -1.500137106D-13 7.156400810D-18 -3.525131720D+04-1.719719944D+01 GeCL4 Gurvich,1991 pt1 p332 pt2 p286. 2 tpis91 GE 1.00CL 4.00 0.00 0.00 0.00 0 214.4520000 -500000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21136.625 6.502870410D+04-1.652482760D+03 1.881327000D+01-1.152426810D-02 1.310809980D-05 -7.961956110D-09 1.997505040D-12 -5.570052390D+04-6.754438135D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21136.625 -1.376261210D+05-3.603769500D+01 1.302816670D+01-1.164956960D-05 2.636193380D-09 -3.072926720D-13 1.439808750D-17 -6.426281780D+04-3.318158305D+01 GeF Gurvich,1991 pt1 p324 pt2 p279. 2 tpis91 GE 1.00F 1.00 0.00 0.00 0.00 0 91.6384032 -70592.990 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9144.110 5.017097820D+04-4.395552520D+02 2.990864513D+00 1.252766738D-02-2.337593226D-05 1.841631179D-08-5.398492260D-12 -7.093516400D+03 7.064248931D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9144.110 -5.150480580D+05 1.659711777D+03 2.999610299D+00 8.198511680D-04-2.271982948D-07 3.624183860D-11-2.133840473D-15 -2.051529487D+04 1.373154230D+01 GeF2 Gurvich,1991 pt1 p326 pt2 p280. 2 tpis91 GE 1.00F 2.00 0.00 0.00 0.00 0 110.6368064 -574000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.485 7.543097080D+04-1.108456469D+03 9.078898270D+00-1.445630636D-03-6.575322320D-07 1.475344103D-09-5.811220270D-13 -6.510685550D+04-2.200457134D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11787.485 -1.275327716D+05-7.162591350D+01 7.053002370D+00-2.101910441D-05 4.607893700D-09 -5.246394670D-13 2.416218951D-17 -7.112637630D+04-8.483841439D+00 GeF3 Hf:Gurvich,1991 pt1 p327. Gurvich,1979 v2 pt2 p283. 2 g 6/01 GE 1.00F 3.00 0.00 0.00 0.00 0 129.6352096 -806332.833 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14678.187 1.114121569D+05-1.776908030D+03 1.352166477D+01-2.983622949D-03-3.612749750D-08 1.621528436D-09-7.199011780D-13 -9.038262960D+04-4.568760023D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14678.187 -2.069580129D+05-1.110233803D+02 1.008234122D+01-3.271676260D-05 7.183896700D-09 -8.190388120D-13 3.776322440D-17 -9.999749090D+04-2.303465940D+01 GeF4 Gurvich,1991 pt1 p328 pt2 p282. 2 tpis91 GE 1.00F 4.00 0.00 0.00 0.00 0 148.6336128 -1190150.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17293.025 1.119818968D+05-1.636859630D+03 1.231371005D+01 1.025446325D-02-1.893783072D-05 1.476849261D-08-4.325174110D-12 -1.374265128D+05-4.104202391D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17293.025 -3.253032680D+05-2.538279448D+02 1.318792173D+01-7.460058550D-05 1.637384721D-08 -1.866482733D-12 8.605530500D-17 -1.466176526D+05-4.122237561D+01 GeH4 Barin,1989 pt1 p628. 2 bar89 GE 1.00H 4.00 0.00 0.00 0.00 0 76.6717600 90793.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -2.568398191D+05-4.132811450D+01 7.755116280D+00 2.129640783D-03 7.255053610D-07 -5.096314010D-10 1.431608261D-13 7.881538040D+03-2.030107999D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 0.000 -3.809805880D+06 1.093167093D+04-5.149675410D+00 9.485931370D-03-1.649459859D-06 1.419674126D-10-5.004639750D-15 -6.158518520D+04 7.168961273D+01 GeI Gurvich,1991 pt1 p337 pt2 p291. 2 tpis91 GE 1.00I 1.00 0.00 0.00 0.00 0 199.5444700 210969.120 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.120 -7.438308220D+04 1.033759595D+03-1.520491112D+00 1.555125152D-02-1.683415215D-05 8.383557810D-09-1.550875391D-12 1.912920413D+04 3.959395473D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10005.120 -2.133148437D+05-2.953079008D+02 6.876607360D+00-2.102579132D-03 8.596299380D-07 -1.447692760D-10 8.401042790D-15 2.452326136D+04-8.549783749D+00 GeO Gurvich,1991 pt1 p315 pt2 p274. 2 tpis91 GE 1.00O 1.00 0.00 0.00 0.00 0 88.6394000 -37694.307 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8782.106 -6.781225630D+03 2.791946972D+02 6.198952860D-01 1.111378013D-02-1.501027092D-05 1.006783003D-08-2.687101932D-12 -6.711847430D+03 2.156441027D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8782.106 -1.044508485D+06 2.734866048D+03 1.298071298D+00 1.832638634D-03-5.060986350D-07 6.374958020D-11-2.172371872D-15 -2.362104658D+04 2.350906051D+01 GeO2 Gurvich,1991 pt1 p323 pt2 p278. 2 tpis91 GE 1.00O 2.00 0.00 0.00 0.00 0 104.6388000 -106171.998 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.002 -3.824173830D+03 1.563451633D+02 1.694198285D+00 1.756205059D-02-2.418270032D-05 1.632388154D-08-4.368957860D-12 -1.477534880D+04 1.556926515D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.002 -1.727347526D+05-2.961154443D+02 7.720726250D+00-8.824933390D-05 1.949874702D-08 -2.235834829D-12 1.036128507D-16 -1.387983288D+04-1.669845695D+01 GeS Gurvich,1991 pt1 p344 pt2 p297. 2 tpis91 GE 1.00S 1.00 0.00 0.00 0.00 0 104.7050000 92525.110 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9141.110 3.661018430D+04-5.659653500D+02 6.152936410D+00-2.746908039D-03 2.733435196D-06 -1.460209187D-09 3.278709470D-13 1.274175754D+04-7.705659460D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9141.110 -2.351367441D+06 7.211581860D+03-4.362526310D+00 5.451737750D-03-1.721002774D-06 2.632908084D-10-1.394374040D-14 -3.583317250D+04 6.505566891D+01 GeS2 Gurvich,1991 pt1 p347 pt2 p299. 2 tpis91 GE 1.00S 2.00 0.00 0.00 0.00 0 136.7700000 118817.831 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13067.831 5.543683600D+04-1.024826697D+03 1.057594552D+01-5.287883910D-03 5.295803080D-06 -2.872529530D-09 6.519027550D-13 1.735579668D+04-2.991719536D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13067.831 -8.970980360D+04-3.364377000D+01 7.525433720D+00-1.026368137D-05 2.282230718D-09 -2.628748770D-13 1.222218614D-17 1.195232103D+04-1.135170616D+01 Ge2 Gurvich,1991 pt1 p313 pt2 p273. 2 tpis91 GE 2.00 0.00 0.00 0.00 0.00 0 145.2800000 471498.929 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.129 2.161978929D+05-3.079621733D+03 1.888047728D+01-2.604825861D-02 2.279151350D-05 -9.028351270D-09 1.146806387D-12 7.032402550D+04-7.901095968D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.129 1.969461258D+06-5.248687100D+03 1.058277303D+01-3.336551510D-03 1.052745838D-06 -1.484534793D-10 7.475431760D-15 8.925665990D+04-3.750233948D+01 H D0(H2):Herzberg,1970. Moore,1972. Gordon,1999. 3 g 6/97 H 1.00 0.00 0.00 0.00 0.00 0 1.0079400 217998.828 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.547370801D+04-4.466828530D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 6.078774250D+01-1.819354417D-01 2.500211817D+00-1.226512864D-07 3.732876330D-11 -5.687744560D-15 3.410210197D-19 2.547486398D+04-4.481917770D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.173757694D+08-1.312035403D+05 3.399174200D+01-3.813999680D-03 2.432854837D-07 -7.694275540D-12 9.644105630D-17 1.067638086D+06-2.742301051D+02 H+ IP(H): Moore,1972. Gordon,1999. 3 g10/00 H 1.00E -1.00 0.00 0.00 0.00 0 1.0073914 1536245.928 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.840214877D+05-1.140646644D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.840214877D+05-1.140646644D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.840214877D+05-1.140646644D+00 H- Hotop,1985. Gordon,1999. 3 g 9/96 H 1.00E 1.00 0.00 0.00 0.00 0 1.0084886 139031.328 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.597615494D+04-1.139013868D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.597615494D+04-1.139013868D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.597615494D+04-1.139013868D+00 HALO Gurvich,1996a pt1 p147 pt2 p111. 2 tpis96 AL 1.00O 1.00H 1.00 0.00 0.00 0 43.9888780 1821.114 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9935.217 2.668671568D+04-4.663214590D+02 5.383800210D+00 2.902425002D-03-2.243677610D-07 -1.516294323D-09 6.951737660D-13 1.235914473D+03-6.508837520D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9935.217 7.847467050D+04-1.515628850D+03 8.572776230D+00-4.142611440D-04 8.935081700D-08 -1.007036446D-11 4.608017250D-16 6.663241890D+03-2.672948642D+01 HALO2 Gurvich,1996a pt1 p148 pt2 p112. 2 tpis96 H 1.00AL 1.00O 2.00 0.00 0.00 0 59.9882780 -355473.551 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11980.604 3.544598910D+03 1.159819104D+02 8.637970690D-01 2.460875785D-02-3.423160120D-05 2.373182987D-08-6.467608830D-12 -4.449506140D+04 2.012317065D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11980.604 6.985705440D+05-2.864935042D+03 1.086721494D+01-5.368312700D-05-2.836877559D-08 6.291641190D-12-3.889033110D-16 -2.764392495D+04-3.775886340D+01 HBO Boron oxide-hydride Gurvich,1996a pt1 p39,pt2 p23. 2 tpis96 H 1.00B 1.00O 1.00 0.00 0.00 0 27.8183400 -210621.205 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9166.898 6.360975030D+04-8.001557590D+02 6.218816130D+00-7.801679980D-04 3.141286759D-06 -2.031853478D-09 3.738552890D-13 -2.240282910D+04-1.326952393D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9166.898 8.861860230D+05-3.913068050D+03 9.888644800D+00-8.222269140D-04 1.621530554D-07 -1.703550237D-11 7.372740020D-16 -3.161852029D+03-4.036812720D+01 HBO+ Chase,1998 p223 12/75. 3 g 1/01 H 1.00B 1.00O 1.00E -1.00 0.00 0 27.8177914 1175219.729 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9094.629 6.524471470D+04-7.047337360D+02 5.294271870D+00 1.308494598D-03 2.088343622D-06 -2.564100339D-09 8.198981250D-13 1.439293436D+05-6.816749230D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9094.629 1.836083606D+04-1.212975446D+03 6.822901960D+00 9.142272500D-04-2.665355457D-07 3.297049810D-11-1.530684082D-15 1.463617504D+05-1.699646159D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9094.629 -2.428406068D+07 1.188114816D+04 5.641928570D+00 1.354130653D-04-2.943428505D-09 -3.120357467D-14 1.432576207D-18 3.883449210D+04-3.069802126D+00 HBO2 Gurvich,1996a pt1 p42 pt2 p26. 2 tpis96 H 1.00B 1.00O 2.00 0.00 0.00 0 43.8177400 -560210.053 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10918.102 6.225087470D+03 7.566153690D+01 1.253406833D+00 1.748006535D-02-1.982688351D-05 1.229656460D-08-3.153609847D-12 -6.878588780D+04 1.767793507D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10918.102 1.049369185D+06-4.479145480D+03 1.197755861D+01-4.735743400D-04 6.080207140D-08 -3.641565440D-12 6.155973170D-17 -4.221149470D+04-4.911366820D+01 HBS Chase,1998 p227 12/75. Jacox,1994. 2 g 2/01 H 1.00B 1.00S 1.00 0.00 0.00 0 43.8839400 50208.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9286.259 5.649966210D+04-5.466409950D+02 3.636458390D+00 9.963657670D-03-1.395090386D-05 1.032834167D-08-3.047186722D-12 7.919860530D+03 1.182455314D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9286.259 -2.021836183D+05-5.052026620D+02 6.415218280D+00 1.049432932D-03-3.683146690D-07 5.342968310D-11-2.154140451D-15 6.485475620D+03-1.331379864D+01 HBS+ Chase,1998 p228 12/75. Jacox,1998 p141. 3 g 1/01 H 1.00B 1.00S 1.00E -1.00 0.00 0 43.8833914 1129458.967 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.990 1.489509163D+05-1.847661736D+03 1.147458020D+01-9.476828370D-03 1.110746739D-05 -6.175558610D-09 1.336853512D-12 1.437822395D+05-4.113512498D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.990 6.610658360D+05-2.791498527D+03 9.131267640D+00-5.063795290D-04 7.751213140D-08 -4.191132930D-12 2.687149095D-17 1.510734114D+05-3.081426166D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.990 -9.547637920D+06 7.401763110D+03 4.866419360D+00 4.143886550D-04-2.488064459D-08 6.972990680D-13-7.714953540D-18 7.555300990D+04 3.822638009D+00 HBr Gurvich,1989 pt1 p205 pt2 p106. 2 tpis89 H 1.00BR 1.00 0.00 0.00 0.00 0 80.9119400 -36290.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.104 2.527222498D+04-4.065110270D+02 6.043116610D+00-7.717882870D-03 1.149123213D-05 -7.293633280D-09 1.747406491D-12 -3.510414550D+03-9.903186290D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.104 1.170033949D+06-3.786521010D+03 7.503148050D+00-1.284963943D-03 3.206257190D-07 -3.444925160D-11 1.126758417D-15 1.856413349D+04-2.562712911D+01 HCN Hf: East,1993. Gurvich,1991 pt1 p226. 2 g 6/01 H 1.00C 1.00N 1.00 0.00 0.00 0 27.0253400 133082.460 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9235.463 9.098286930D+04-1.238657512D+03 8.721307870D+00-6.528242940D-03 8.872700830D-06 -4.808886670D-09 9.317898500D-13 2.098915450D+04-2.746678076D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9235.463 1.236889278D+06-4.446732410D+03 9.738874850D+00-5.855182640D-04 1.072791440D-07 -1.013313244D-11 3.348247980D-16 4.221513770D+04-4.005774072D+01 HCO Hf:Terentis,1996. Jacox,1998 p146. 2 g 1/01 H 1.00C 1.00O 1.00 0.00 0.00 0 29.0180400 42397.850 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9989.450 -1.189851887D+04 2.151536111D+02 2.730224028D+00 1.806516108D-03 4.984300570D-06 -5.814567920D-09 1.869689894D-12 2.905755640D+03 1.136772540D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9989.450 6.949606120D+05-3.656223380D+03 9.604731170D+00-1.117129278D-03 2.875328019D-07 -3.626247740D-11 1.808329595D-15 2.543704440D+04-3.582473720D+01 HCO+ Formyl ion. Hf:Chase,1998 p603 12/70. Jacox,1998 p145. 3 g 1/01 H 1.00C 1.00O 1.00E -1.00 0.00 0 29.0174914 833034.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.573442506D+05-1.867692159D+03 1.099235423D+01-1.211637888D-02 1.659091514D-05 -1.016592642D-08 2.391234771D-12 1.084930280D+05-4.078261620D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.219060653D+06-4.714294890D+03 1.021192493D+01-8.854517070D-04 1.667408026D-07 -1.683285548D-11 7.040051780D-16 1.277989027D+05-4.351158460D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 -4.593151930D+05-1.132568857D+03 7.739065200D+00-2.648464060D-05 1.613280824D-09 -5.113217500D-14 6.588027500D-19 1.032813937D+05-2.458716820D+01 HCCN Gurvich,1989 pt1 p228 pt2 p216. 2 tpis89 H 1.00C 2.00N 1.00 0.00 0.00 0 39.0360400 610430.628 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11865.731 2.994114377D+03-4.404660680D+02 6.940036410D+00 3.846304960D-03-1.264728529D-06 -3.639235130D-10 2.748929104D-13 7.370878640D+04-1.315302591D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11865.731 9.395620310D+05-4.091067750D+03 1.272233302D+01-6.874405310D-04 1.231169968D-07 -1.186956238D-11 4.760610350D-16 9.585164820D+04-5.248695794D+01 HCCO Ketenyl rad. Osborn,1997. Szalay,1996. Jacox,1998 p156. 2 g 6/01 H 1.00C 2.00O 1.00 0.00 0.00 0 41.0287400 176568.100 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 6.959612700D+04-1.164594402D+03 9.456616260D+00-2.331240632D-03 5.161873600D-06 -3.526169970D-09 8.599143230D-13 2.535003992D+04-2.726355351D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 1.093922002D+06-4.498228210D+03 1.246446433D+01-6.343317400D-04 1.108549019D-07 -1.125488678D-11 5.689151940D-16 4.652280300D+04-5.099070430D+01 HCL Gurvich,1989 pt1 p186 pt2 p93. 2 tpis89 H 1.00CL 1.00 0.00 0.00 0.00 0 36.4609400 -92310.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8640.104 2.062588287D+04-3.093368855D+02 5.275418850D+00-4.828874220D-03 6.195794600D-06 -3.040023782D-09 4.916790030D-13 -1.067782299D+04-7.309305408D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8640.104 9.157749510D+05-2.770550211D+03 5.973539790D+00-3.629810060D-04 4.735529190D-08 2.810262054D-12-6.656104220D-16 5.674958050D+03-1.642825822D+01 HD Gurvich,1989 pt1 p144 pt2 p53. 3 tpis89 H 1.00D 1.00 0.00 0.00 0.00 0 3.0220420 323.302 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8509.102 2.519120338D+04-2.761004999D+02 4.644441290D+00-2.082376844D-03 1.418070803D-06 2.839893835D-10-3.202331030D-13 3.913616430D+02-9.395396120D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8509.102 8.455830000D+05-1.956578537D+03 4.404373870D+00 5.751681090D-04-2.131983152D-07 4.036126680D-11-2.727170705D-15 1.227254163D+04-1.084742878D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8509.102 4.829960940D+08-3.077144916D+05 7.864816510D+01-8.332990910D-03 4.732254110D-07 -1.372721571D-11 1.614120677D-16 2.431070386D+06-6.569437060D+02 HD+ Chase,1998 p1034. 3 j 9/77 H 1.00D 1.00E -1.00 0.00 0.00 0 3.0214934 1496792.618 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8614.000 -8.070073050D+04 8.796432580D+02 5.968932160D-02 5.418181010D-03-2.021515155D-06 -4.945261650D-10 4.092935650D-13 1.744992497D+05 1.934281193D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8614.000 1.340083030D+06-5.730069570D+03 1.213836576D+01-5.243338120D-03 1.976302344D-06 -3.306573530D-10 1.937902763D-14 2.135348051D+05-6.128758390D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8614.000 6.116880040D+06-1.884939608D+04 1.741572175D+01-2.495631471D-03 1.746560021D-07 -5.815870420D-12 7.638706130D-17 3.018292196D+05-1.105093671D+02 HDO Gurvich,1989 pt1 p145 pt2 p55. 2 g 5/99 H 1.00D 1.00O 1.00 0.00 0.00 0 19.0214420 -245280.477 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9925.723 -2.737795356D+04 4.310503900D+02 1.558479899D+00 5.764969150D-03-4.855129360D-06 3.382990170D-09-1.040863879D-12 -3.273226450D+04 1.487751891D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9925.723 1.711376798D+06-5.322872300D+03 9.124351520D+00-3.400664150D-04 4.152343520D-08 -4.780768570D-14-1.468035170D-16 3.245224680D+03-3.774600680D+01 HDO2 Gurvich,1989 pt1 p146 pt2 p56. 2 g 5/99 H 1.00D 1.00O 2.00 0.00 0.00 0 35.0208420 -140241.635 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11334.965 -3.216476650D+04 7.492334460D+02-1.957676212D+00 2.412802791D-02-2.915946684D-05 1.930016324D-08-5.226986310D-12 -2.151059175D+04 3.672406740D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11334.965 1.313180619D+06-5.175637120D+03 1.216490975D+01-6.136699480D-04 1.227560176D-07 -1.079624939D-11 3.874013720D-16 1.303209670D+04-5.085276870D+01 HF Gurvich,1989 pt1 p162 pt2 p77. 3 tpis89 H 1.00F 1.00 0.00 0.00 0.00 0 20.0063432 -273300.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8599.103 -3.192098970D+03 5.986807720D+01 3.055113902D+00 1.684673783D-03-3.287394830D-06 3.095923617D-09-9.764691610D-13 -3.418443160D+04 3.294904120D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8599.103 7.257089040D+05-1.484797741D+03 3.855527470D+00 7.138989850D-04-2.106757333D-07 3.050092453D-11-1.639495583D-15 -2.355456660D+04-3.203856830D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8599.103 1.764588423D+08-8.789998060D+04 1.886524859D+01-6.850866180D-04-1.403468022D-08 1.503711045D-12-2.717518148D-17 6.853573220D+05-1.393231574D+02 HI Chase,1998 p1265. 2 j 9/61 H 1.00I 1.00 0.00 0.00 0.00 0 127.9124100 26359.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.500 1.872881730D+04-3.431788840D+02 5.956712430D+00-8.543439600D-03 1.454780274D-05 -1.049104164D-08 2.839734003D-12 3.682950720D+03-8.149756090D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.500 4.724921450D+05-1.923465741D+03 5.758048970D+00-4.066266380D-04 9.474332050D-08 -1.033534431D-11 4.611614790D-16 1.394857037D+04-1.182487652D+01 HNC Hf:Gurvich,1991 pt1 p227. Jacox,1998 p145. 2 g 6/01 H 1.00N 1.00C 1.00 0.00 0.00 0 27.0253400 194378.121 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.724 4.870620640D+04-9.891456250D+02 9.722153890D+00-1.113593916D-02 1.668862707D-05 -1.113940941D-08 2.893600868D-12 2.664679758D+04-3.104826344D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.724 1.198791660D+06-3.918941860D+03 9.118020090D+00-3.417761100D-04 3.314809680D-08 -5.701574740D-13-7.789455390D-17 4.658810300D+04-3.468575882D+01 HNCO Hf:East,1993. Jacox,1998 p236. 2 g 7/00 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247400 -118056.529 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10966.126 7.542460080D+04-9.550937770D+02 6.725705870D+00 4.705687500D-03-4.959475510D-06 3.694255120D-09-1.164859121D-12 -1.068149742D+04-1.365584762D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10966.126 1.253216926D+06-5.021091540D+03 1.247789314D+01-6.891655250D-04 1.097738448D-07 -9.306403800D-12 3.242606950D-16 1.453155559D+04-5.306419819D+01 HNO Gurvich,1989 pt1 p362 pt2 p227. Jacox,1998 p151. 2 g10/01 H 1.00N 1.00O 1.00 0.00 0.00 0 31.0140400 102032.725 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9941.880 -6.854764860D+04 9.551627200D+02-6.000720210D-01 7.995176750D-03-6.547079160D-07 -3.670513400D-09 1.783392519D-12 6.435351260D+03 3.048166179D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9941.880 -5.795614980D+06 1.945457427D+04-2.152568374D+01 1.797428992D-02-4.976040670D-06 6.397924170D-10-3.142619368D-14 -1.104192372D+05 1.818650338D+02 HNO2 Cis-trans. Gurvich,1989 pt1 p363 pt2 p228. 2 tpis89 H 1.00N 1.00O 2.00 0.00 0.00 0 47.0134400 -78451.922 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11597.285 8.591985060D+03 1.203644046D+02 9.412979120D-01 1.942891839D-02-2.253174194D-05 1.384587594D-08-3.473550460D-12 -1.106337202D+04 2.073967331D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11597.285 8.787904130D+05-3.990455030D+03 1.187349269D+01-4.881900610D-04 7.133636790D-08 -5.376303340D-12 1.581778986D-16 1.246343241D+04-4.608874688D+01 HNO3 Gurvich,1989 pt1 p367 pt2 p231. 2 g 5/99 H 1.00N 1.00O 3.00 0.00 0.00 0 63.0128400 -133912.869 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11876.390 9.202869010D+03 1.093774496D+02-4.521042450D-01 2.984914503D-02-3.190635500D-05 1.720931528D-08-3.782649830D-12 -1.764048507D+04 2.746644879D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11876.390 -9.497809640D+04-2.733024468D+03 1.449426995D+01-7.821868050D-04 1.702693665D-07 -1.930543961D-11 8.870455120D-16 -4.882517780D+03-5.928392985D+01 HOCL Hf:Gurvich,1989 pt1 p187. Jacox,1998 p155. 2 g 1/01 H 1.00O 1.00CL 1.00 0.00 0.00 0 52.4603400 -75740.032 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10224.626 -9.739307430D+03 3.547569520D+02 1.539514254D-01 1.617051795D-02-2.179693631D-05 1.509103049D-08-4.125383510D-12 -1.176323791D+04 2.473257759D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10224.626 8.530457810D+05-2.847760552D+03 7.948329040D+00-1.048782013D-04-1.482405043D-08 4.591678270D-12-3.060073987D-16 7.250964950D+03-2.249831690D+01 HOF Gurvich,1989 pt1 p171 pt2 p79. 2 tpis89 H 1.00O 1.00F 1.00 0.00 0.00 0 36.0057432 -96898.221 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.435 -3.696888300D+04 7.809006660D+02-2.077685317D+00 2.038690173D-02-2.586919999D-05 1.713797538D-08-4.551281870D-12 -1.631720064D+04 3.645052500D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10088.435 8.812018230D+05-3.120013169D+03 8.223710070D+00-2.298036315D-04 1.459115709D-08 1.095883303D-12-1.404445608D-16 6.300546710D+03-2.590150427D+01 HO2 Hf:Hills,1984 & NASA data. Jacox,1998 p153. 2 g 4/02 H 1.00O 2.00 0.00 0.00 0.00 0 33.0067400 12020.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 -7.598882540D+04 1.329383918D+03-4.677388240D+00 2.508308202D-02-3.006551588D-05 1.895600056D-08-4.828567390D-12 0.000000000D+00-5.873350960D+03 5.193602140D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10002.162 -1.810669724D+06 4.963192030D+03-1.039498992D+00 4.560148530D-03-1.061859447D-06 1.144567878D-10-4.763064160D-15 0.000000000D+00-3.200817190D+04 4.066850920D+01 HO2- B3LYP. EA: Oakes, 1985. 2 g 5/02 H 1.00O 2.00E 1.00 0.00 0.00 0 33.0072886 -97923.080 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 1.103839835D+05-1.047963653D+03 6.360013990D+00 2.942520461D-03-6.284141340D-06 5.438254240D-09-1.647305820D-12 0.000000000D+00-7.417741590D+03-1.251878002D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10245.320 7.933306000D+05-2.503312417D+03 7.548962330D+00 8.308390150D-05-5.969730910D-08 9.955377000D-12-5.606477280D-16 0.000000000D+00 2.512079084D+03-2.070065846D+01 HPO Hf:Gurvich,1989 pt1 p424. Jacox,1994 p46. 2 tpis89 H 1.00P 1.00O 1.00 0.00 0.00 0 47.9811010 -56868.759 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.343 -3.816314120D+04 7.927641870D+02-1.889940652D+00 1.800907425D-02-1.857631793D-05 1.018768867D-08-2.355583619D-12 -1.157641240D+04 3.692925910D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10065.343 3.842459450D+05-2.434951707D+03 8.582173920D+00-4.058448570D-04-1.669488740D-08 2.253640566D-11-1.943063011D-15 5.761632120D+03-2.649097544D+01 HSO3F Chase,1998 p1057. 2 j 6/72 H 1.00S 1.00O 3.00F 1.00 0.00 0 100.0695432 -753120.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15014.174 6.896242130D+03-9.305810750D+01 1.570331788D+00 3.780820750D-02-4.872720780D-05 3.160796011D-08-8.189782930D-12 -9.180240820D+04 1.716315977D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15014.174 5.544047080D+05-3.974424320D+03 1.778869264D+01-4.409322030D-04 5.944411390D-08 -3.927015810D-12 8.891284000D-17 -7.153438270D+04-7.613127849D+01 H2 Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. 3 tpis78 H 2.00 0.00 0.00 0.00 0.00 0 2.0158800 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8468.102 4.078323210D+04-8.009186040D+02 8.214702010D+00-1.269714457D-02 1.753605076D-05 -1.202860270D-08 3.368093490D-12 2.682484665D+03-3.043788844D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8468.102 5.608128010D+05-8.371504740D+02 2.975364532D+00 1.252249124D-03-3.740716190D-07 5.936625200D-11-3.606994100D-15 5.339824410D+03-2.202774769D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8468.102 4.966884120D+08-3.147547149D+05 7.984121880D+01-8.414789210D-03 4.753248350D-07 -1.371873492D-11 1.605461756D-16 2.488433516D+06-6.695728110D+02 H2+ Gurvich,1978 pt1 p107 pt2 p33. 3 tpis78 H 2.00E -1.00 0.00 0.00 0.00 0 2.0153314 1494672.430 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8583.103 -3.120886060D+04 2.304622909D+02 3.335564420D+00-2.419056763D-03 7.006022340D-06 -5.610010660D-09 1.564169746D-12 1.774104638D+05-8.278523760D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8583.103 1.672225964D+06-6.595184990D+03 1.279321925D+01-5.509345260D-03 2.030669412D-06 -3.351027480D-10 1.946089104D-14 2.189999548D+05-6.792710780D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8583.103 -1.822070983D+08 1.018196269D+05-1.245831898D+01 1.076647496D-03-3.932290360D-08 6.285405030D-13-2.094721880D-18 -6.513101500D+05 1.471415370D+02 H2- Chase,1998 p1312. 2 j 9/77 H 2.00E 1.00 0.00 0.00 0.00 0 2.0164286 235168.362 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8620.592 -9.753565670D+04 1.221166236D+03-2.264588838D+00 1.237202227D-02-1.127100020D-05 5.367239950D-09-1.049420160D-12 2.121399948D+04 3.050556136D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8620.592 9.599275620D+04-9.144682880D+02 5.149418810D+00-1.016559478D-04 5.446919560D-08 -6.155174450D-12 2.822451181D-16 3.234105180D+04-1.440780980D+01 HBOH Gurvich,1996a pt1 p44 pt2 p27. 2 g 9/98 H 2.00B 1.00O 1.00 0.00 0.00 0 28.8262800 -48724.364 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10940.536 -6.159644190D+04 1.223483035D+03-5.460370510D+00 3.555388680D-02-4.675020140D-05 3.236008850D-08-8.986053320D-12 -1.263659051D+04 5.422352290D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10940.536 1.534611049D+06-5.753666430D+03 1.270893665D+01-7.059628250D-04 1.027679375D-07 -7.670926740D-12 2.211854768D-16 2.779370419D+04-5.608860080D+01 HCHO,formaldehy Hf:TRC(6/78) w-5300. Gurvich,1991 pt1 p62 pt2 p47. 2 g 5/01 H 2.00C 1.00O 1.00 0.00 0.00 0 30.0259800 -108580.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 -1.173916343D+05 1.873628846D+03-6.890288570D+00 2.641561665D-02-2.186389299D-05 1.005693006D-08-2.023476949D-12 -2.307351768D+04 6.420420550D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 1.700825405D+06-7.620853840D+03 1.472447547D+01-1.649111754D-03 3.292144720D-07 -3.495049770D-11 1.526135000D-15 3.146812947D+04-7.386478500D+01 HCOOH Formic acid. Chao,1978. 2 g 6/01 H 2.00C 1.00O 2.00 0.00 0.00 0 46.0253800 -378570.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10927.649 -2.906279097D+04 7.658378880D+02-3.328414130D+00 2.817542991D-02-2.370050804D-05 1.166063663D-08-2.791373170D-12 -5.006443470D+04 4.387094230D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10927.649 4.872336450D+05-7.632238080D+03 2.132788153D+01-4.402546540D-03 1.102001695D-06 -1.364343517D-10 6.648429750D-15 -5.781431910D+03-1.111790688D+02 H2F2 Gurvich,1989 v1 pt1 p164 pt2 p308. 2 tpis89 H 2.00F 2.00 0.00 0.00 0.00 0 40.0126864 -569923.778 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13869.430 5.259214710D+04-9.913544890D+02 1.043577115D+01-2.407796033D-03-6.376956160D-07 2.735784900D-09-1.104348590D-12 -6.572460830D+04-3.038432132D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13869.430 1.464995601D+06-3.335074920D+03 9.187487040D+00 1.051127249D-03-3.278605570D-07 4.456046230D-11-2.281370136D-15 -4.825442090D+04-2.639128168D+01 H2O Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. 2 g 8/89 H 2.00O 1.00 0.00 0.00 0.00 0 18.0152800 -241826.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9904.092 -3.947960830D+04 5.755731020D+02 9.317826530D-01 7.222712860D-03-7.342557370D-06 4.955043490D-09-1.336933246D-12 -3.303974310D+04 1.724205775D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9904.092 1.034972096D+06-2.412698562D+03 4.646110780D+00 2.291998307D-03-6.836830480D-07 9.426468930D-11-4.822380530D-15 -1.384286509D+04-7.978148510D+00 H2O+ Gurvich,1989 pt1 p125 pt2 p38. 3 tpis89 H 2.00O 1.00E -1.00 0.00 0.00 0 18.0147314 981601.766 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.466 -1.753892720D+03 2.249850054D+02 1.989400675D+00 6.117895160D-03-7.095436640D-06 5.547659470D-09-1.704344789D-12 1.159585952D+05 1.135409642D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.466 6.228714260D+05-2.864257487D+03 7.717565560D+00-9.027801670D-04 6.177436860D-07 -1.201457479D-10 7.407709940D-15 1.342086651D+05-2.636617920D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9934.466 -2.040922112D+07-1.072691716D+03 1.131977392D+01-7.364445000D-04 5.416450200D-08 -1.900872342D-12 2.604761558D-17 1.042565942D+05-5.467272320D+01 H2O2 Hf:Gurvich,1989 pt1 p127. Gurvich,1978 pt1 p121. 2 g 6/99 H 2.00O 2.00 0.00 0.00 0.00 0 34.0146800 -135880.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11158.835 -9.279533580D+04 1.564748385D+03-5.976460140D+00 3.270744520D-02-3.932193260D-05 2.509255235D-08-6.465045290D-12 -2.494004728D+04 5.877174180D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11158.835 1.489428027D+06-5.170821780D+03 1.128204970D+01-8.042397790D-05-1.818383769D-08 6.947265590D-12-4.827831900D-16 1.418251038D+04-4.650855660D+01 H2S Gurvich,1989 pt1 p298 pt2 p181. 2 g 4/01 H 2.00S 1.00 0.00 0.00 0.00 0 34.0808800 -20600.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9958.421 9.543808810D+03-6.875175080D+01 4.054921960D+00-3.014557336D-04 3.768497750D-06 -2.239358925D-09 3.086859108D-13 -3.278457280D+03 1.415194691D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9958.421 1.430040220D+06-5.284028650D+03 1.016182124D+01-9.703849960D-04 2.154003405D-07 -2.169695700D-11 9.318163070D-16 2.908696214D+04-4.349160391D+01 H2SO4 Gurvich,1989 pt1 p300 pt2 p182. 2 tpis89 H 2.00S 1.00O 4.00 0.00 0.00 0 98.0784800 -732731.721 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16508.589 -4.129150050D+04 6.681589890D+02-2.632753507D+00 5.415382480D-02-7.067502230D-05 4.684611420D-08-1.236791238D-11 -9.315660120D+04 3.961096201D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16508.589 1.437877914D+06-6.614902530D+03 2.157662058D+01-4.806255970D-04 3.010775121D-08 2.334842469D-12-2.946330375D-16 -5.259092950D+04-1.023603724D+02 H2BOH Gurvich,1996a pt1 p46 pt2 p29. 2 tpis96 H 3.00B 1.00O 1.00 0.00 0.00 0 29.8342200 -289633.898 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10622.306 -8.686766780D+04 1.820335089D+03-1.032373881D+01 4.922801060D-02-5.978619910D-05 3.946062730D-08-1.068442257D-11 -4.415238150D+04 7.986177290D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10622.306 2.294795193D+06-9.382923560D+03 1.798228329D+01-1.506116214D-03 2.635641095D-07 -2.483163637D-11 9.736759120D-16 2.039738953D+04-9.448201210D+01 HB(OH)2 Gurvich,1996a pt1 p47 pt2 p30. 2 tpis96 H 3.00B 1.00O 2.00 0.00 0.00 0 45.8336200 -644438.724 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12157.532 -2.067044022D+04 9.534459160D+02-8.088956520D+00 5.972425290D-02-8.071336320D-05 5.612118350D-08-1.553607566D-11 -8.264270810D+04 6.539571640D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12157.532 2.122674609D+06-8.615948940D+03 1.966179520D+01-8.148411500D-04 8.955082040D-08 -3.344830510D-12-6.919578140D-17 -2.788790377D+04-9.983559610D+01 H3BO3 Gurvich,1996a pt1 p50 pt2 p32. 2 tpis96 H 3.00B 1.00O 3.00 0.00 0.00 0 61.8330200 -1004360.442 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13559.958 2.568901843D+04 1.138029495D+02-4.045096580D+00 5.924521680D-02-8.148028410D-05 5.658593290D-08-1.549277050D-11 -1.221702050D+05 4.132220140D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13559.958 2.297369132D+06-8.933571790D+03 2.193496552D+01-3.094783490D-04-5.064052990D-08 1.482296684D-11-9.764420900D-16 -6.970298470D+04-1.122292829D+02 H3B3O3 Gurvich,1996a pt1 p53 pt2 p34. 2 tpis96 H 3.00B 3.00O 3.00 0.00 0.00 0 83.4550200 -1203760.987 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15603.321 -1.985284188D+05 4.104132090D+03-2.827215617D+01 1.269639253D-01-1.558505781D-04 9.966304070D-08-2.603677650D-11 -1.648494375D+05 1.763917407D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15603.321 1.286220713D+06-1.093258784D+04 3.213518670D+01-2.595402269D-03 5.353766470D-07 -5.833567380D-11 2.600757913D-15 -8.752856890D+04-1.770847815D+02 H3B3O6 Gurvich,1996a pt1 p55 pt2 p35. 2 tpis96 H 3.00B 3.00O 6.00 0.00 0.00 0 131.4532200 -2263687.611 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23696.853 -2.067031503D+04 7.083391540D+02-7.123820950D+00 1.025049979D-01-1.295004602D-04 8.322737590D-08-2.145746724D-11 -2.778049216D+05 6.063597630D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23696.853 1.952433352D+06-1.154932896D+04 3.892676110D+01-1.113852280D-03 1.280317726D-07 -5.728464820D-12-2.214529572D-17 -2.120927136D+05-2.075566801D+02 H3F3 Gurvich,1989 pt1 p166 pt2 p309. 2 tpis89 H 3.00F 3.00 0.00 0.00 0.00 0 60.0190296 -883676.790 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15263.022 9.888562650D+04-1.380212880D+03 8.980458470D+00 1.871609057D-02-3.127862508D-05 2.589436165D-08-8.040372270D-12 -1.013661491D+05-2.585302557D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15263.022 2.515790373D+06-8.789423320D+03 2.023933445D+01-1.131704646D-03 1.692779921D-07 -1.308662105D-11 3.978322000D-16 -5.471713650D+04-9.907787640D+01 H3O+ Gurvich,1989 pt1 p130 pt2 p41. 3 tpis89 H 3.00O 1.00E -1.00 0.00 0.00 0 19.0226714 598000.000 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10046.427 -6.447640150D+04 1.181817922D+03-3.801893060D+00 2.220628313D-02-2.445343237D-05 1.573297747D-08-4.158836410D-12 6.530613320D+04 4.282723130D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10046.427 2.955126200D+06-9.185669410D+03 1.341398696D+01-5.590339210D-04 1.138387119D-08 7.259927210D-12-6.133734360D-16 1.290534257D+05-7.021828180D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10046.427 -1.591228592D+07 4.898727210D+03 8.881336820D+00 1.299244015D-04-8.169245590D-09 2.649115685D-13-3.472865280D-18 2.090178405D+04-3.217683350D+01 (HCOOH)2 Formic acid dimer. Chao,1978. 2 g 6/01 H 4.00C 2.00O 4.00 0.00 0.00 0 92.0507600 -820942.640 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19631.909 -2.001447991D+05 3.502457370D+03-1.853488051D+01 9.547467130D-02-1.059184484D-04 6.323086900D-08-1.567561216D-11 -1.172621688D+05 1.319646887D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19631.909 3.308188420D+06-1.633668256D+04 3.751348820D+01-3.148108995D-03 6.008707760D-07 -6.144462500D-11 2.600562474D-15 -6.265894440D+03-2.107476941D+02 H4F4 Gurvich,1989 pt1 p167 pt2 p310. 2 tpis89 H 4.00F 4.00 0.00 0.00 0.00 0 80.0253728 -1186932.336 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21654.080 1.315109024D+05-1.840361560D+03 1.264093152D+01 2.495407360D-02-4.170394610D-05 3.452523840D-08-1.072034360D-11 -1.364003454D+05-4.122913530D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21654.080 3.354037990D+06-1.171922040D+04 2.765243565D+01-1.508934621D-03 2.257027572D-07 -1.744867255D-11 5.304351740D-16 -7.420213160D+04-1.388603332D+02 H5F5 Gurvich,1989 pt1 p168 pt2 p311. 2 tpis89 H 5.00F 5.00 0.00 0.00 0.00 0 100.0317160 -1490187.882 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28045.138 1.641361897D+05-2.300510396D+03 1.630140545D+01 3.119205422D-02-5.212926350D-05 4.315611240D-08-1.340031413D-11 -1.714345408D+05-5.682157380D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 28045.138 4.192290730D+06-1.464903043D+04 3.506554920D+01-1.886170471D-03 2.821289954D-07 -2.181090984D-11 6.630474160D-16 -9.368704200D+04-1.788592044D+02 H6F6 Gurvich,1989 pt1 p169 pt2 p312. 2 tpis89 H 6.00F 6.00 0.00 0.00 0.00 0 120.0380592 -1805545.131 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34334.493 1.956886618D+05-2.753909880D+03 1.975625055D+01 3.807717010D-02-6.341218880D-05 5.219233290D-08-1.612185649D-11 -2.079269410D+05-7.113607980D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 34334.493 5.024520320D+06-1.742817868D+04 4.214870500D+01-2.084564791D-03 2.930051519D-07 -2.052079159D-11 5.206937300D-16 -1.154497653D+05-2.163947001D+02 H7F7 Gurvich,1989 pt1 p170 pt2 p313. 2 tpis89 H 7.00F 7.00 0.00 0.00 0.00 0 140.0444024 -2099698.974 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40827.254 2.293867477D+05-3.220807860D+03 2.362235212D+01 4.366801880D-02-7.297990340D-05 6.041786420D-08-1.876025627D-11 -2.418637479D+05-8.838812260D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 40827.254 5.868789830D+06-2.050863473D+04 4.989176110D+01-2.640634895D-03 3.949796330D-07 -3.053515088D-11 9.282601780D-16 -1.330177809D+05-2.592385142D+02 He Ref-Elm. Moore,1971. Moore,1970a. Gordon,1999. 3 g 5/97 HE 1.00 0.00 0.00 0.00 0.00 0 4.0026020 0.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02 9.287239740D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -7.453750000D+02 9.287239740D-01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 3.396845420D+06-2.194037652D+03 3.080231878D+00-8.068957550D-05 6.252784910D-09 -2.574990067D-13 4.429960218D-18 1.650518960D+04-4.048814390D+00 He+ Moore,1971; Moore,1970a. Gordon,1999. 3 g 3/97 HE 1.00E -1.00 0.00 0.00 0.00 0 4.0020534 2378521.473 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.853233739D+05 1.621665557D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.853233739D+05 1.621665557D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 2.853233739D+05 1.621665557D+00 Hg Hf:Cox,1989. Moore,1971. Gordon,1999. 3 g 1/98 HG 1.00 0.00 0.00 0.00 0.00 0 200.5900000 61380.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.636900080D+03 6.800201540D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 5.146573510D+04-1.681269855D+02 2.718343098D+00-1.445026192D-04 5.158977660D-08 -9.472485010D-12 7.034797406D-16 7.688684930D+03 5.271236090D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 5.358443930D+08-4.433853810D+05 1.463223992D+02-2.318441669D-02 1.916335174D-06 -7.419662000D-11 1.067224054D-15 3.391999920D+06-1.201225990D+03 Hg+ Moore,1971. Gordon,1999. 3 g 7/97 HG 1.00E -1.00 0.00 0.00 0.00 0 200.5894514 1074643.128 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.098344940D-04-4.343581620D-06 2.500000019D+00-4.389036810D-11 5.563969200D-14 -3.638228260D-17 9.607881995D-21 1.285037483D+05 7.493344500D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -1.229984728D+04 2.732269908D+01 2.484182160D+00-4.426797610D-06 7.489685860D-09 -2.549887287D-12 2.819873366D-16 1.283188257D+05 7.625244570D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -5.498617710D+07 3.775543500D+04-7.155545550D+00 1.170310234D-03-7.931471440D-08 4.029174000D-12-7.741071633D-17 -1.676894201D+05 9.116750020D+01 HgBr2 Hf: Pankratz,1984. Chase,1998 p485 3/62. 2 g12/00 HG 1.00BR 2.00 0.00 0.00 0.00 0 360.3980000 -91311.616 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15658.384 -1.991826537D+03-1.902186083D+02 8.246401260D+00-1.607089392D-03 1.947654549D-06 -1.242873546D-09 3.241818310D-13 -1.230723096D+04-8.716659300D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15658.384 -2.243649290D+04-3.312652270D+00 7.502765170D+00-1.202360213D-06 2.830526999D-10 -3.407686700D-14 1.640497921D-18 -1.327483366D+04-4.368555600D+00 I Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. 3 g 3/97 I 1.00 0.00 0.00 0.00 0.00 0 126.9044700 106760.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 1.698199675D+02-2.716437233D+00 2.517385557D+00-5.730692070D-05 1.031716184D-07 -9.670641930D-11 3.706471651D-14 1.210750090D+04 7.405823130D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -7.785860570D+05 2.303279568D+03 2.886686091D-03 1.180878463D-03-2.264074866D-07 1.963511339D-11-6.243525941D-16 -2.616792742D+03 2.558922997D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.747630780D+07-8.681111190D+04 3.950617020D+01-6.514063250D-03 5.380695340D-07 -1.969145066D-11 2.643177163D-16 6.384843030D+05-2.972997119D+02 I+ Moore,1971. Moore,1970a. Gordon,1999. 3 g10/97 I 1.00E -1.00 0.00 0.00 0.00 0 126.9039214 1121351.028 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -8.014969010D+02 8.139052610D+00 2.470174760D+00 4.161393820D-05 7.133397860D-09 -7.105950140D-11 4.873766102D-14 1.340794213D+05 7.903420090D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -7.788385330D+05 2.404962651D+03-1.791751142D-01 1.227311979D-03-1.801494030D-07 9.923983960D-12-9.775286439D-17 1.188531631D+05 2.710544347D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -6.314420010D+08 3.971131910D+05-9.860191990D+01 1.358236563D-02-9.920747650D-07 3.684927700D-11-5.301687095D-16 -3.001474591D+06 8.790468740D+02 I- Hotop,1985. Gordon,1999. 3 g10/97 I 1.00E 1.00 0.00 0.00 0.00 0 126.9050186 -194595.572 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.414970936D+04 6.113465380D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.414970936D+04 6.113465380D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 -2.414970936D+04 6.113465380D+00 IF5 Gurvich,1989 pt1 p232 pt2 p123. 2 tpis89 I 1.00F 5.00 0.00 0.00 0.00 0 221.8964860 -841000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20044.142 2.026184530D+05-3.598183170D+03 2.530349738D+01-1.348602458D-02 1.105687229D-05 -4.707939510D-09 7.864411470D-13 -8.700147250D+04-1.112719941D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20044.142 -3.620506260D+05-1.639236093D+02 1.612272743D+01-4.914431550D-05 1.086015052D-08 -1.244672691D-12 5.763593620D-17 -1.061642293D+05-5.398773360D+01 IF7 Gurvich,1989 pt1 p234 pt2 p124. 2 tpis89 I 1.00F 7.00 0.00 0.00 0.00 0 259.8932924 -961500.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24123.333 2.999853564D+05-5.501554130D+03 3.627133980D+01-2.095765818D-02 1.761972680D-05 -7.829142330D-09 1.405939372D-12 -9.331307660D+04-1.754216150D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24123.333 -5.614422640D+05-2.646288326D+02 2.219879891D+01-7.984221470D-05 1.768835964D-08 -2.031523755D-12 9.423767390D-17 -1.225245322D+05-8.774010730D+01 I2 Gurvich,1989 pt1 p220 pt2 p117. 2 tpis89 I 2.00 0.00 0.00 0.00 0.00 0 253.8089400 62420.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10116.122 -5.087968770D+03-1.249585210D+01 4.504219090D+00 1.370962533D-04-1.390523014D-07 1.174813853D-10-2.337541043D-14 6.213469810D+03 5.583836940D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10116.122 -5.632594160D+06 1.793961560D+04-1.723055169D+01 1.244214080D-02-3.332768580D-06 4.125477940D-10-1.960461713D-14 -1.068505292D+05 1.600531883D+02 In Hf:Gurvich,1996a. Johansson,1967. Moore,1971. Gordon,1999. 3 g 1/99 IN 1.00 0.00 0.00 0.00 0.00 0 114.8180000 240700.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6198.649 5.149518050D+04-9.177999020D+02 8.938687950D+00-2.224112602D-02 3.823881940D-05 -2.890116948D-08 8.047481221D-12 3.239031620D+04-2.764567028D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6198.649 -1.683608899D+06 2.210473186D+03 3.472219370D+00-1.082267422D-03 3.479699980D-07 -5.158092410D-11 3.183043089D-15 1.095965206D+04 2.557189088D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6198.649 -2.289146601D+06 3.908691060D+04-1.789204885D+01 3.655375250D-03-2.576493626D-07 7.929188320D-12-9.066642170D-17 -2.376257502D+05 1.738048645D+02 In+ IP:Johansson,1967. Moore,1971. Gordon,1999. 3 g 4/99 IN 1.00E -1.00 0.00 0.00 0.00 0 114.8174514 6996.425 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.150488908D-01-2.523854672D-03 2.500011877D+00-2.869063919D-08 3.753870400D-11 -2.525942419D-14 6.842932660D-18 9.610930170D+01 5.963254400D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 4.536995140D+04-1.445142103D+02 2.681812441D+00-1.157480060D-04 3.947714810D-08 -6.879243620D-12 4.819204920D-16 1.004261440D+03 4.683759180D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -6.188028020D+07 1.322640301D+04 7.453303840D+00-1.893250634D-03 2.114636410D-07 -8.432019810D-12 1.185570972D-16 -1.335858982D+05-2.765870435D+01 InBr Gurvich,1996a pt1 p291 pt2 p233 2 tpis96 IN 1.00BR 1.00 0.00 0.00 0.00 0 194.7220000 -54115.879 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10084.121 -2.540851435D+03-5.294704710D+01 4.717438090D+00-4.344669490D-04 6.513513640D-07 -4.403995150D-10 1.234046209D-13 -7.607594280D+03 4.258881000D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10084.121 7.948374420D+05-2.318183711D+03 7.032889580D+00-1.245920568D-03 3.276693350D-07 -3.003771106D-11 5.853192770D-16 6.957627290D+03-1.273502660D+01 InBr2 Gurvich,1996a pt1 p292 pt2 p234. 2 tpis96 IN 1.00BR 2.00 0.00 0.00 0.00 0 274.6260000 -149729.059 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14424.341 -6.619878900D+01-2.365897310D+02 7.926545160D+00-1.994547959D-03 2.420414153D-06 -1.548924922D-09 4.058148390D-13 -1.895355588D+04-5.338867540D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14424.341 -3.217162030D+05 4.792682100D+02 7.102649480D+00-5.514019780D-04 3.157862421D-07 -5.511254510D-11 3.172161390D-15 -2.370923659D+04 1.193263347D-01 InBr3 Gurvich,1996a pt1 p292 pt2 p236. 2 tpis96 IN 1.00BR 3.00 0.00 0.00 0.00 0 354.5300000 -256587.267 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19912.733 -4.990115300D+03-2.805930452D+02 1.110356060D+01-2.379995808D-03 2.887825281D-06 -1.844500707D-09 4.814395870D-13 -3.250504910D+04-1.871748987D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19912.733 -3.505783100D+04-4.858721320D+00 1.000406131D+01-1.767620958D-06 4.164016060D-10 -5.015528870D-14 2.415414123D-18 -3.393179240D+04-1.229069868D+01 InCL Gurvich,1996a pt1 p281 pt2 p225 2 tpis96 IN 1.00CL 1.00 0.00 0.00 0.00 0 150.2710000 -72147.883 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9752.117 6.430713030D+03-2.178267726D+02 5.418830900D+00-2.048005100D-03 2.702295936D-06 -1.795319798D-09 4.847469090D-13 -8.959841070D+03-1.202999253D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9752.117 -2.745751636D+05 8.940986910D+02 3.268118390D+00 9.180277780D-04-3.083262431D-07 5.745458810D-11-3.645275750D-15 -1.561603430D+04 1.266880374D+01 InCL2 Gurvich,1996a pt1 p283 pt2 p226. 2 tpis96 IN 1.00CL 2.00 0.00 0.00 0.00 0 185.7240000 -201483.416 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13956.384 9.935164870D+03-4.172101860D+02 8.588494910D+00-3.348385610D-03 3.997866640D-06 -2.525301853D-09 6.544490330D-13 -2.426480269D+04-1.164521725D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13956.384 -3.328719840D+05 4.757691610D+02 7.105443690D+00-5.525786960D-04 3.160567738D-07 -5.514453680D-11 3.173680380D-15 -2.995095917D+04-2.294555511D+00 InCL3 Gurvich,1996a pt1 p286 pt2 p228. 2 tpis96 IN 1.00CL 3.00 0.00 0.00 0.00 0 221.1770000 -369693.227 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18306.773 2.614743044D+04-8.414604560D+02 1.311784790D+01-6.435282470D-03 7.554874750D-06 -4.705078560D-09 1.204213663D-12 -4.326469580D+04-3.500080940D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18306.773 -7.114043630D+04-1.628425068D+01 1.001309622D+01-5.544528880D-06 1.279877732D-09 -1.518261505D-13 7.226562770D-18 -4.758974170D+04-1.669761011D+01 InF Gurvich,1996a pt1 p272 pt2 p217. 2 tpis96 IN 1.00F 1.00 0.00 0.00 0.00 0 133.8164032 -193419.989 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9217.111 3.190123320D+04-5.295254260D+02 6.172886260D+00-2.986035832D-03 3.233778030D-06 -1.856975575D-09 4.465024970D-13 -2.187176282D+04-7.591216620D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9217.111 -4.689001200D+05 1.321019051D+03 2.881329353D+00 1.041591078D-03-3.090754867D-07 4.926646560D-11-2.699156425D-15 -3.308369810D+04 1.396688303D+01 InF2 Gurvich,1996a pt1 p274 pt2 p218. 2 tpis96 IN 1.00F 2.00 0.00 0.00 0.00 0 152.8148064 -457186.824 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12588.776 7.522480210D+04-1.088616881D+03 9.481705210D+00-2.893229367D-03 1.516224649D-06 -7.989517810D-11-1.466781026D-13 -5.124336150D+04-2.146666090D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12588.776 4.318960340D+05-1.688472420D+03 8.925863010D+00-1.049188835D-03 2.723934190D-07 -2.882959902D-11 1.073493779D-15 -4.673691940D+04-1.932464363D+01 InF3 Gurvich,1996a pt1 p276 pt2 p220. 2 tpis96 IN 1.00F 3.00 0.00 0.00 0.00 0 171.8132096 -863079.566 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16320.434 1.071608336D+05-1.660071901D+03 1.395972813D+01-5.018693260D-03 3.226367530D-06 -7.823385970D-10-3.726999800D-14 -9.795214990D+04-4.606353470D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16320.434 -1.656855506D+05-7.965889290D+01 1.005913347D+01-2.350816639D-05 5.163512930D-09 -5.888048810D-13 2.715090697D-17 -1.068682627D+05-2.132968218D+01 InH Gurvich,1996a pt1 p269 pt2 p215 2 tpis96 IN 1.00H 1.00 0.00 0.00 0.00 0 115.8259400 215016.904 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8684.104 -5.152828720D+04 7.813792590D+02-8.433385340D-01 1.044471274D-02-9.761074820D-06 4.540635200D-09-8.169906900D-13 2.110048908D+04 2.939346222D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8684.104 7.797406660D+05-3.646882080D+03 9.542967350D+00-3.481281720D-03 1.304805603D-06 -2.182950701D-10 1.274009748D-14 4.643295460D+04-3.659329230D+01 InI Gurvich,1996a pt1 p298 pt2 p241. 2 tpis96 IN 1.00I 1.00 0.00 0.00 0.00 0 241.7224700 26417.124 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10271.124 -4.686348740D+02-5.685530990D+01 4.781849690D+00-6.619368310D-04 1.027666742D-06 -7.270592070D-10 2.077991102D-13 2.095570254D+03 4.885515130D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10271.124 1.529221772D+06-4.690373680D+03 1.004593462D+01-3.140434110D-03 9.460834390D-07 -1.253862848D-10 5.949805640D-15 3.152478143D+04-3.297697490D+01 InI2 Gurvich,1996a pt1 p300 pt2 p243. 2 tpis96 IN 1.00I 2.00 0.00 0.00 0.00 0 368.6269400 -39460.643 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14912.757 -4.513890600D+03-1.183726870D+02 7.473110080D+00-1.034474090D-03 1.271465534D-06 -8.227820300D-10 2.178307019D-13 -6.278536040D+03-6.667297500D-01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14912.757 -3.130671665D+05 4.813810700D+02 7.100914180D+00-5.506559920D-04 3.156120735D-07 -5.509170540D-11 3.171162830D-15 -1.043012750D+04 2.141662307D+00 InI3 Gurvich,1996a pt1 p301 pt2 p245. 2 tpis96 IN 1.00I 3.00 0.00 0.00 0.00 0 495.5314100 -105435.914 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20852.086 -8.728397170D+03-1.265914859D+02 1.050659120D+01-1.106109314D-03 1.354335766D-06 -8.709453460D-10 2.285186350D-13 -1.508269063D+04-1.211411745D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20852.086 -2.196742567D+04-2.151167521D+00 1.000182200D+01-8.002214700D-07 1.897343164D-10 -2.296252460D-14 1.109838196D-18 -1.572406335D+04-9.170888690D+00 InO Gurvich,1996a pt1 p261 pt2 p212 2 tpis96 IN 1.00O 1.00 0.00 0.00 0.00 0 130.8174000 145993.109 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9042.109 -1.154727169D+05 1.753668703D+03-6.965033810D+00 2.961698958D-02-3.123332334D-05 1.437244720D-08-2.235519898D-12 8.188679590D+03 6.608621260D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9042.109 -8.052130950D+05 1.693064203D+03 4.760863580D+00-7.340718400D-04 3.229597760D-07 -4.580150380D-11 1.954611725D-15 4.005519810D+03 3.500742460D+00 InOH Gurvich,1996a pt1 p271 pt2 p216. 2 tpis96 IN 1.00O 1.00H 1.00 0.00 0.00 0 131.8253400 -124447.344 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10736.839 6.123463020D+04-1.195863129D+03 1.041427981D+01-6.870002500D-03 6.214128780D-06 -2.408203181D-09 3.177641780D-13 -1.079852170D+04-3.189890840D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10736.839 8.525128930D+05-2.350317172D+03 7.984515140D+00 9.915815620D-05-6.212385450D-08 1.016169575D-11-5.682557640D-16 -1.536213610D+03-2.043107643D+01 In2Br2 Gurvich,1996a pt1 p294 pt2 p237. 2 tpis96 IN 2.00BR 2.00 0.00 0.00 0.00 0 389.4440000 -196305.215 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21434.943 -9.221188300D+03-3.616677030D+01 1.014728771D+01-3.255775200D-04 4.022327480D-07 -2.604080237D-10 6.867689550D-14 -2.644883479D+04-1.000360073D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21434.943 -1.290781804D+04-6.075401240D-01 1.000052163D+01-2.312058331D-07 5.517315720D-11 -6.708620190D-15 3.253841650D-19 -2.663136878D+04-9.149949470D+00 In2Br4 Gurvich,1996a pt1 p295 pt2 p238. 2 tpis96 IN 2.00BR 4.00 0.00 0.00 0.00 0 549.2520000 -436508.683 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31798.117 -1.425555379D+04-2.866009341D+02 1.713866292D+01-2.473506655D-03 3.017273071D-06 -1.934900430D-09 5.065874250D-13 -5.593753060D+04-3.837105980D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31798.117 -4.453463710D+04-4.911523980D+00 1.600413764D+01-1.810579975D-06 4.281715740D-10 -5.171998020D-14 2.496142837D-18 -5.739175410D+04-3.174906390D+01 In2Br6 Gurvich,1996a pt1 p296 pt2 p239. 2 tpis96 IN 2.00BR 6.00 0.00 0.00 0.00 0 709.0600000 -628683.430 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43096.728 -1.758940752D+04-4.859034480D+02 2.391654505D+01-4.142061490D-03 5.033849320D-06 -3.219103650D-09 8.410220070D-13 -7.988844460D+04-6.437871880D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 43096.728 -6.945039480D+04-8.402368170D+00 2.200703884D+01-3.068251799D-06 7.235965730D-10 -8.722870580D-14 4.203469910D-18 -8.235759850D+04-5.322192800D+01 In2CL2 Gurvich,1996a pt1 p287 pt2 p229. 2 tpis96 IN 2.00CL 2.00 0.00 0.00 0.00 0 300.5420000 -232177.375 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20223.895 -1.142848747D+04-1.416015827D+02 1.056853314D+01-1.244253440D-03 1.526076784D-06 -9.826402810D-10 2.580766990D-13 -3.026327087D+04-1.565104960D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20223.895 -2.616606332D+04-2.401955489D+00 1.000203984D+01-8.975190030D-07 2.130755553D-10 -2.581140900D-14 1.248404822D-18 -3.098016735D+04-1.234946505D+01 In2CL4 Gurvich,1996a pt1 p287 pt2 p230. 2 tpis96 IN 2.00CL 4.00 0.00 0.00 0.00 0 371.4480000 -579125.856 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29456.525 9.814083080D+03-8.488959010D+02 1.923410360D+01-6.815674240D-03 8.129220730D-06 -5.125076850D-09 1.324324755D-12 -7.027688140D+04-5.582665695D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 29456.525 -8.503771790D+04-1.552464614D+01 1.601269668D+01-5.441549870D-06 1.267594997D-09 -1.514110365D-13 7.245404540D-18 -7.461921740D+04-3.691150615D+01 In2CL6 Gurvich,1996a pt1 p288 pt2 p231. 2 tpis96 IN 2.00CL 6.00 0.00 0.00 0.00 0 442.3540000 -882340.029 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38423.462 3.004663159D+04-1.585621359D+03 2.796489470D+01-1.245506052D-02 1.475341213D-05 -9.252689200D-09 2.381233885D-12 -1.048828300D+05-9.788404640D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 38423.462 -1.499400484D+05-2.988680816D+01 2.202425362D+01-1.033652301D-05 2.397911922D-09 -2.855307516D-13 1.363051661D-17 -1.130110233D+05-6.293985680D+01 In2F2 Gurvich,1996a pt1 p276 pt2 p221. 2 tpis96 IN 2.00F 2.00 0.00 0.00 0.00 0 267.6328064 -532234.300 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18039.900 7.255717100D+03-6.448265650D+02 1.247539512D+01-5.246089620D-03 6.283616210D-06 -3.974342340D-09 1.029559356D-12 -6.384892450D+04-3.108004586D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18039.900 -6.409715440D+04-1.163740672D+01 1.000956511D+01-4.114086910D-06 9.608828320D-10 -1.150013486D-13 5.511437480D-18 -6.714277850D+04-1.661718474D+01 In2F4 Gurvich,1996a pt1 p277 pt2 p222. 2 tpis96 IN 2.00F 4.00 0.00 0.00 0.00 0 305.6296128 -1284788.126 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24763.074 1.225213611D+05-2.444998374D+03 2.342425457D+01-1.291427120D-02 1.308700476D-05 -7.181673930D-09 1.648386404D-12 -1.466942111D+05-8.943560050D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24763.074 -2.205977486D+05-7.822083770D+01 1.605923872D+01-2.394023240D-05 5.329582790D-09 -6.144609570D-13 2.859099598D-17 -1.595716347D+05-4.469574580D+01 In2F6 Gurvich,1996a pt1 p279 pt2 p223. 2 tpis96 IN 2.00F 6.00 0.00 0.00 0.00 0 343.6264192 -1960000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33567.102 1.825490583D+05-3.552111710D+03 3.275425230D+01-1.868064635D-02 1.892443162D-05 -1.038916311D-08 2.386637271D-12 -2.239648760D+05-1.363626758D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33567.102 -3.170966380D+05-1.167440973D+02 2.208847456D+01-3.577733930D-05 7.968959040D-09 -9.191681700D-13 4.278494150D-17 -2.426661118D+05-7.155328560D+01 In2I2 Gurvich,1996a pt1 p303 pt2 p246. 2 tpis96 IN 2.00I 2.00 0.00 0.00 0.00 0 483.4449400 -27813.524 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22058.476 -6.681925010D+03-1.449103222D+01 1.005929122D+01-1.314921486D-04 1.628373589D-07 -1.056087811D-10 2.788963879D-14 -6.279602600D+03-7.291130980D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22058.476 -8.148157300D+03-2.444544443D-01 1.000021086D+01-9.376789250D-08 2.242988180D-11 -2.732299303D-15 1.327135699D-19 -6.352651500D+03-6.947725420D+00 In2I4 Gurvich,1996a pt1 p304 pt2 p247. 2 tpis96 IN 2.00I 4.00 0.00 0.00 0.00 0 737.2538800 -199143.181 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33468.979 -1.501028064D+04-9.744797900D+01 1.639383950D+01-8.659380210D-04 1.065671801D-06 -6.879252680D-10 1.810240886D-13 -2.830388443D+04-2.986294828D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33468.979 -2.505699251D+04-1.642155234D+00 1.600140149D+01-6.187066280D-07 1.472308565D-10 -1.786593333D-14 8.652338780D-19 -2.879655333D+04-2.757790375D+01 In2I6 Gurvich,1996a pt1 p305 pt2 p248. 2 tpis96 IN 2.00I 6.00 0.00 0.00 0.00 0 991.0628200 -319720.040 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45088.120 -2.232640607D+04-2.000786874D+02 2.280417927D+01-1.761331313D-03 2.161510393D-06 -1.392400447D-09 3.658171880D-13 -4.412547680D+04-5.273802030D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 45088.120 -4.311905850D+04-3.390350590D+00 2.200288128D+01-1.268348706D-06 3.012121900D-10 -3.649676710D-14 1.765530622D-18 -4.513820270D+04-4.806868370D+01 In2O Gurvich,1996a pt1 p264 pt2 p213. 2 tpis96 IN 2.00O 1.00 0.00 0.00 0.00 0 245.6354000 -34763.707 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12796.504 5.065653500D+04-8.070363670D+02 8.642067270D+00-1.533035446D-03 2.866419382D-07 4.981134970D-10-2.554320291D-13 -1.924908459D+03-1.490718759D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12796.504 -9.232786360D+04-5.201127280D+01 7.038723620D+00-1.543821179D-05 3.399700870D-09 -3.885457100D-13 1.795125270D-17 -6.270926800D+03-4.421820410D+00 K Hf:Cox,1989. Sugar,1985. Gordon 1999. 3 g 7/97 K 1.00 0.00 0.00 0.00 0.00 0 39.0983000 89000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 9.665143930D+00-1.458059455D-01 2.500865861D+00-2.601219276D-06 4.187306580D-09 -3.439722110D-12 1.131569009D-15 9.959493490D+03 5.035822260D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -3.566422360D+06 1.085289825D+04-1.054134898D+01 8.009801350D-03-2.696681041D-06 4.715294150D-10-2.976897350D-14 -5.875337010D+04 9.738551240D+01 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 9.205786590D+08-6.935300280D+05 1.911270788D+02-2.305931672D-02 1.430294866D-06 -4.409335020D-11 5.366769166D-16 5.395082190D+06-1.622158805D+03 K+ Sugar,1985. Gordon 1999. 3 g 6/97 K 1.00E -1.00 0.00 0.00 0.00 0 39.0977514 514007.528 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.107516860D+04 4.347404440D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 6.107516860D+04 4.347404440D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 2.177901245D+07-1.415076630D+04 6.248954270D+00-5.187436800D-04 3.959640680D-08 -1.584335542D-12 2.603558905D-17 1.722753576D+05-2.781728990D+01 K- Hotop,1985. Gordon 1999. 3 g 9/97 K 1.00E 1.00 0.00 0.00 0.00 0 39.0988486 34418.128 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.394150710D+03 4.347446530D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.394150710D+03 4.347446530D+00 6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 0.000000000D+00 3.394150710D+03 4.347446530D+00 KALF4 Gurvich,1982 pt1 p417 pt2 p441. 2 tpis82 K 1.00AL 1.00F 4.00 0.00 0.00 0 142.0734508 -1907856.822 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21421.391 1.199327246D+05-2.156457352D+03 1.815348004D+01 3.115762809D-03-9.511991670D-06 8.431756230D-09-2.615583061D-12 -2.222545809D+05-6.823299970D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21421.391 -3.435135370D+05-2.420680834D+02 1.618029250D+01-7.193817680D-05 1.585712708D-08 -1.814017733D-12 8.388391180D-17 -2.339658121D+05-5.233898700D+01 KBO2 Gurvich,1982 pt1 p415 pt2 p439. 2 tpis82 K 1.00B 1.00O 2.00 0.00 0.00 0 81.9081000 -668023.297 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14090.703 4.296308650D+04-7.209616430D+02 8.349639350D+00 2.407820401D-03-1.680003427D-07 -1.231930486D-09 5.479951640D-13 -7.868523470D+04-1.476077068D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14090.703 8.890726600D+04-1.671432436D+03 1.117483930D+01-4.513760260D-04 9.699003460D-08 -1.090027690D-11 4.976845800D-16 -7.375336080D+04-3.274749370D+01 KBr Gurvich,1982 pt1 p396 pt2 p423. 2 tpis82 K 1.00BR 1.00 0.00 0.00 0.00 0 119.0023000 -179250.878 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10109.122 9.203309190D+03-2.137880361D+02 5.588509150D+00-2.753854319D-03 4.013672610D-06 -2.856323127D-09 8.135209740D-13 -2.188387013D+04-1.707501588D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10109.122 1.562614367D+06-4.384894780D+03 9.045464600D+00-2.045680900D-03 4.401923850D-07 -1.448178289D-11-2.273338760D-15 5.315342010D+03-2.864647026D+01 KCN Chase,1998 p620. 2 j 3/66 K 1.00C 1.00N 1.00 0.00 0.00 0 65.1157000 79496.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12456.334 1.798627669D+04-6.300558970D+02 9.988695000D+00-1.076486132D-02 1.751014980D-05 -1.265592431D-08 3.469762810D-12 1.058025371D+04-2.594060289D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12456.334 3.615663870D+05-1.749018011D+03 8.680702670D+00-4.402350040D-04 9.249499710D-08 -1.021916855D-11 4.604767190D-16 1.813734856D+04-2.281619241D+01 KCL Gurvich,1982 pt1 p393 pt2 p420. 2 tpis82 K 1.00CL 1.00 0.00 0.00 0.00 0 74.5513000 -214574.881 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9885.119 9.058351510D+03-2.456801212D+02 5.680696190D+00-2.900127425D-03 4.130983060D-06 -2.907340629D-09 8.223850870D-13 -2.597304884D+04-3.677976854D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9885.119 -2.122945722D+05 9.346158900D+02 2.866264958D+00 1.468386693D-03-5.834260780D-07 1.255777709D-10-9.150148000D-15 -3.273787640D+04 1.401864636D+01 KF Gurvich,1982 pt1 p389 pt2 p417. 2 tpis82 K 1.00F 1.00 0.00 0.00 0.00 0 58.0967032 -328444.886 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9455.114 1.435704906D+04-3.391848230D+02 5.727906720D+00-2.518371562D-03 3.265915640D-06 -2.210110860D-09 6.212042050D-13 -3.914254420D+04-5.810999620D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9455.114 -1.483743237D+06 4.550048040D+03-1.081464319D+00 3.503965880D-03-1.093902537D-06 1.771028824D-10-1.029032783D-14 -6.963329810D+04 4.088635920D+01 KH Gurvich,1982 pt1 p383 pt2 p412. 2 tpis82 K 1.00H 1.00 0.00 0.00 0.00 0 40.1062400 125399.106 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.106 2.237782150D+02 1.793554623D+02 1.130735415D+00 9.966112560D-03-1.341218171D-05 9.034529940D-09-2.409887770D-12 1.338250358D+04 1.552739897D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.106 -3.752276520D+06 1.172778444D+04-1.014137678D+01 8.854548900D-03-2.517188074D-06 3.344072360D-10-1.701157835D-14 -6.025103300D+04 1.010304590D+02 KI Gurvich,1982 pt1 p400 pt2 p426. 2 tpis82 K 1.00I 1.00 0.00 0.00 0.00 0 166.0027700 -128455.877 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10244.123 -4.572811740D+02-6.331769730D+01 4.823292420D+00-7.876668320D-04 1.336737911D-06 -1.000530992D-09 3.004503956D-13 -1.650340769D+04 3.552594820D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10244.123 3.293747780D+06-1.002824194D+04 1.629302044D+01-6.696396750D-03 2.001412089D-06 -2.677673023D-10 1.273359646D-14 4.676348670D+04-7.859123370D+01 KLi Gurvich,1982 pt1 p419 pt2 p444. 2 tpis82 K 1.00LI 1.00 0.00 0.00 0.00 0 46.0393000 170702.323 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10197.123 -3.426043690D+03-1.986063081D+01 4.487607050D+00 5.249535550D-04-1.207990165D-06 1.705161047D-09-7.879994210D-13 1.927868247D+04 1.912285942D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10197.123 1.211296843D+07-4.081004870D+04 5.683792120D+01-3.128695515D-02 8.975062200D-06 -1.189303691D-09 5.880129180D-14 2.738792595D+05-3.669693600D+02 KNO2 Gurvich,1982 pt1 p406 pt2 p431. 2 tpis82 K 1.00N 1.00O 2.00 0.00 0.00 0 85.1038000 -192497.394 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15342.606 -7.246236930D+04 1.226722811D+03-2.258926457D+00 3.019643903D-02-3.640259950D-05 2.219135205D-08-5.471654230D-12 -3.077268960D+04 4.537172549D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15342.606 -1.689414093D+05-8.515973150D+02 1.063209586D+01-2.523254810D-04 5.573644410D-08 -6.393185920D-12 2.964484049D-16 -2.187701436D+04-2.755200432D+01 KNO3 Gurvich,1982 pt1 p409 pt2 p433. 2 tpis82 K 1.00N 1.00O 3.00 0.00 0.00 0 101.1032000 -315832.888 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15917.112 -2.596112303D+04 8.200606610D+02-2.886015624D+00 4.207288900D-02-5.270323090D-05 3.308561730D-08-8.365860370D-12 -4.335054470D+04 4.603187331D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15917.112 -3.183682870D+05-1.375234449D+03 1.401587531D+01-4.040660080D-04 8.900847780D-08 -1.018771993D-11 4.715982020D-16 -3.513853220D+04-4.804256439D+01 KNa Gurvich,1982 pt1 p420 pt2 p445. 2 tpis82 K 1.00NA 1.00 0.00 0.00 0.00 0 62.0880700 132404.327 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10574.127 2.542405292D+04-4.119207410D+02 6.841087950D+00-6.250481380D-03 8.861013140D-06 -4.922415350D-09 6.493212470D-13 1.652599890D+04-9.136166910D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10574.127 6.260326620D+06-2.563593614D+04 4.373335450D+01-2.672655110D-02 8.232705790D-06 -1.128503590D-09 5.663264890D-14 1.697274909D+05-2.664117219D+02 KO Gurvich,1982 pt1 p375 pt2 p404. 2 tpis82 K 1.00O 1.00 0.00 0.00 0.00 0 55.0977000 64733.314 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9481.114 1.462562908D+04-3.384765650D+02 5.716607640D+00-2.363265083D-03 2.848716276D-06 -1.739858233D-09 4.431006520D-13 8.141835380D+03-4.022101520D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9481.114 6.960103380D+05-3.304835290D+03 1.005743444D+01-4.331112000D-03 1.747281632D-06 -3.012370548D-10 1.790827870D-14 2.604972496D+04-3.448781520D+01 KOH Gurvich,1997. 2 g 9/97 K 1.00O 1.00H 1.00 0.00 0.00 0 56.1056400 -232000.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11674.650 1.770684196D+04-6.153205220D+02 8.684075720D+00-3.962849510D-03 3.408650590D-06 -9.601972220D-10 8.494054970D-15 -2.677903261D+04-2.174495666D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11674.650 8.917271950D+05-2.334179072D+03 7.972578710D+00 1.038863156D-04-6.315893470D-08 1.027938106D-11-5.736685820D-16 -1.443696469D+04-2.076401416D+01 K2 Gurvich,1982 pt1 p370 pt2 p402. 2 tpis82 K 2.00 0.00 0.00 0.00 0.00 0 78.1966000 126546.329 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10741.129 1.524169293D+04-3.301789360D+02 7.070795950D+00-9.767072460D-03 2.021535863D-05 -1.886092452D-08 6.112974640D-12 1.533402849D+04-9.101035800D+00 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10741.129 -2.734470745D+07 6.562180010D+04-4.476350440D+01 8.938859150D-03 2.984557092D-06 -1.064158914D-09 8.334936930D-14 -4.226243830D+05 3.867142510D+02 K2+ Gurvich,1982 pt1 p374 pt2 p403. 2 tpis82 K 2.00E -1.00 0.00 0.00 0.00 0 78.1960514 524660.731 298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10861.131 5.196036570D+04-6.113382530D+02 7.264990540D+00-5.810634820D-03 6.567496500D-06 -2.378020865D-09-1.318637581D-13 6.479820270D+04-1.042370517D+01 1000.000 3000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10861.131 1.107950739D+07-4.177483820D+04 6.448659840D+01-4.024998030D-02 1.360587923D-05 -2.361920107D-09 1.673430610D-13 3.177612050D+05-4.105063100D+02 K2Br2 Gurvich,1982 pt1 p397 pt2 p424. 2 tpis82 K 2.00BR 2.00 0.00 0.00 0.00 0 238.0046000 -538744.193 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20951.806 -1.093040504D+04-4.856651480D+01 1.019754923D+01-4.363157100D-04 5.387173660D-07 -3.486116500D-10 9.190702950D-14 -6.758073240D+04-1.294944706D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20951.806 -1.589229976D+04-8.101379460D-01 1.000069442D+01-3.074491521D-07 7.331024160D-11 -8.908944780D-15 4.319245430D-19 -6.782595440D+04-1.180425726D+01 K2CO3 Gurvich,1982 pt1 p411 pt2 p435. 2 tpis82 K 2.00C 1.00O 3.00 0.00 0.00 0 138.2055000 -811649.163 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19515.837 -4.407406700D+04 7.069815440D+02 6.931482470D-01 3.967831320D-02-4.850958300D-05 2.976635787D-08-7.374761530D-12 -1.033913232D+05 2.980651689D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19515.837 -3.264263160D+05-1.521168973D+03 1.712283562D+01-4.464580710D-04 9.833379630D-08 -1.125478371D-11 5.210069120D-16 -9.488275100D+04-6.215220630D+01 K2C2N2 Chase,1998 p678. 2 j 3/66 K 2.00C 2.00N 2.00 0.00 0.00 0 130.2314000 -8368.000 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24786.242 4.627789480D+03-9.729810620D+02 1.996665910D+01-1.953015081D-02 3.275330460D-05 -2.393985120D-08 6.596548240D-12 -7.774411260D+02-6.755613632D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24786.242 7.269599500D+05-3.492108680D+03 1.835676822D+01-8.785475140D-04 1.845532919D-07 -2.038717568D-11 9.185420990D-16 1.582600773D+04-6.728484052D+01 K2CL2 Gurvich,1982 pt1 p393 pt2 p421. 2 tpis82 K 2.00CL 2.00 0.00 0.00 0.00 0 149.1026000 -615393.663 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19963.448 -1.328526456D+04-1.241832429D+02 1.050035730D+01-1.097776004D-03 1.348871402D-06 -8.697215120D-10 2.286584080D-13 -7.644363150D+04-1.790150052D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19963.448 -2.614611331D+04-2.096229095D+00 1.000178456D+01-7.864803710D-07 1.869281152D-10 -2.266272348D-14 1.096790704D-18 -7.707189330D+04-1.499720802D+01 K2F2 Gurvich,1982 pt1 p389 pt2 p418. 2 tpis82 K 2.00F 2.00 0.00 0.00 0.00 0 116.1934064 -859875.481 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18125.626 -1.611833856D+03-5.135644890D+02 1.199922511D+01-4.280109550D-03 5.165387540D-06 -3.285814900D-09 8.549648750D-13 -1.039248602D+05-3.039925079D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18125.626 -5.740892530D+04-9.046182110D+00 1.000750685D+01-3.250764840D-06 7.630064590D-10 -9.165649530D-14 4.405048440D-18 -1.065413546D+05-1.874037620D+01 K2I2 Gurvich,1982 pt1 p401 pt2 p427. 2 tpis82 K 2.00I 2.00 0.00 0.00 0.00 0 332.0055400 -418915.452 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21456.548 -8.977752440D+03-2.776460169D+01 1.011331014D+01-2.508421994D-04 3.102352114D-07 -2.010096209D-10 5.304437150D-14 -5.326208390D+04-1.032092509D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21456.548 -1.179634729D+04-4.724761550D-01 1.000040695D+01-1.807689054D-07 4.320560970D-11 -5.259699430D-15 2.553419144D-19 -5.340210230D+04-9.664440500D+00 K2O Gurvich,1982 pt1 p377 pt2 p407. 2 tpis82 K 2.00O 1.00 0.00 0.00 0.00 0 94.1960000 -74086.902 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13858.298 2.392044068D+04-5.445358390D+02 8.826403230D+00-3.481429430D-03 3.834542070D-06 -2.268494189D-09 5.569212250D-13 -8.234291680D+03-1.663099064D+01 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0