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THIRD MILLENIUM IDEAL GAS AND CONDENSED PHASE THERMOCHEMICAL DATABASE FOR COMBUSTION WITH UPDATES FROM ACTIVE THERMOCHENICAL TABLES Authors: Elke Goos and Alexander Burcat *WARNING***The original 7-coeficient polynomials can accept molecules containing only four different elements. The new CHEMKIN program was changed to accept polynomials with 5 diferent elements. See the CHEMKIN manual. Where the fifth element exist, the new Chemkin convention was folowed. THERMO ALL 200.000 1000.000 6000.000 AIR L 9/95 WARNING! 0G 200.000 6000.000 1000. 3.08792717E+00 1.24597184E-03-4.23718945E-07 6.74774789E-11-3.97076972E-15 -9.95262755E+02 5.95960930E+00 3.56839620E+00-6.78729429E-04 1.55371476E-06 -3.29937060E-12-4.66395387E-13-1.06234659E+03 3.71582965E+00-1.50965000E+01 AL(cr) REF ELEME T 3/10AL 1. 0. 0. 0.S 200.000 933.610 933.61 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.01032822E+00 1.20775640E-02-2.62098556E-05 2.64295083E-08-9.01946533E-12-6.54447545E+02-5.00441242E+00 0.00000000E+00 AL(L) REF ELEMEN T 3/10AL 1. 0. 0. 0.L 933.610 6000.000 1000. 3.83089866E+00-2.09027129E-05 1.04271684E-08-2.04841051E-12 1.39565517E-16 -9.97961566E+01-1.75914374E+01 3.82018990E+00-1.67563330E-06 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.57094068E+01-1.75321254E+01 0.00000000E+00 AL g12/97AL 1. 0. 0. 0.G 200.000 6000.000 1000. 2.53152311E+00-4.16002811E-05 2.40955537E-08-7.15420953E-12 8.68511135E-16 3.89410793E+04 5.39170504E+00 3.11146855E+00-3.57363458E-03 8.02692389E-06 -7.89637203E-09 2.83934686E-12 3.88641504E+04 2.83632371E+00 3.96896510E+04 ALBr tpis96AL 1.BR 1. 0. 0.G 200.000 6000.000 1000. 4.27049988E+00 4.36579644E-04-2.12408564E-07 5.09687277E-11-3.43793664E-15 4.28891831E+02 4.35441731E+00 3.11722183E+00 7.35326751E-03-1.54704181E-05 1.47356363E-08-5.19350578E-12 5.76675804E+02 9.43592452E+00 1.72289347E+03 ALBr2 tpis96AL 1.BR 2. 0. 0.G 200.000 6000.000 1000. 6.96885372E+00-1.38678690E-04 1.17498060E-07-1.81461517E-11 7.58692438E-16 -1.90771376E+04-2.32398012E+00 3.84878093E+00 1.59362693E-02-3.29104470E-05 3.07543714E-08-1.06986890E-11-1.85384636E+04 1.20850997E+01-1.69176686E+04 ALBr3 tpis96AL 1.BR 3. 0. 0.G 200.000 6000.000 1000. 9.62728244E+00 3.93065960E-04-1.56632732E-07 2.70430694E-11-1.69491718E-15 -5.23474596E+04-1.33343068E+01 5.15802123E+00 2.42628704E-02-4.98302034E-05 4.64069271E-08-1.61085515E-11-5.16288434E+04 7.07198963E+00-4.93687137E+04 ALCL tpis96AL 1.CL 1. 0. 0.G 200.000 6000.000 1000. 4.25183896E+00 4.15726751E-04-1.87099326E-07 4.08714375E-11-2.38212319E-15 -7.43950011E+03 3.02182739E+00 2.82485909E+00 8.15239470E-03-1.61816976E-05 1.47784964E-08-5.05509694E-12-7.22318475E+03 9.49032333E+00-6.13475033E+03 ALCL+ j 6/76AL 1.CL 1.E -1. 0.G 298.150 6000.000 1000. 4.75028617E+00-5.93934576E-04 3.93094445E-07-6.69688993E-11 3.55482845E-15 1.02152275E+05 7.67304671E-01 2.85348379E+00 6.76352898E-03-1.15905220E-05 9.33937162E-09-2.87983039E-12 1.02589976E+05 1.00896955E+01 1.03656055E+05 ALCL2 tpis96AL 1.CL 2. 0. 0.G 200.000 6000.000 1000. 6.66350979E+00 3.83627444E-04-1.79798786E-07 3.92861344E-11-2.82682051E-15 -3.10548577E+04-3.35088553E+00 3.34487106E+00 1.72432074E-02-3.38885644E-05 3.05759592E-08-1.03716755E-11-3.04901522E+04 1.19815827E+01-2.89703485E+04 ALCL3 tpis96AL 1.CL 3. 0. 0.G 200.000 6000.000 1000. 9.42290880E+00 6.05941078E-04-2.40836213E-07 4.15099036E-11-2.59854605E-15 -7.33009248E+04-1.65605801E+01 3.82819248E+00 2.86463835E-02-5.57743348E-05 5.00465757E-08-1.69198918E-11-7.23330713E+04 9.37362604E+00-7.03203031E+04 ALF tpis96AL 1.F 1. 0. 0.G 200.000 6000.000 1000. 4.13314261E+00 4.54970185E-04-1.67977415E-07 2.93497104E-11-1.31791837E-15 -3.30850208E+04 2.02275631E+00 2.99393603E+00 3.47657547E-03-1.81050089E-06 -1.43530549E-09 1.22346205E-12-3.27879013E+04 7.87379640E+00-3.17589907E+04
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4
ALF+ j 6/76AL 1.F 1.E -1. 0.G 298.150 6000.000 1000. 3.06883454E+00 1.88081157E-03-5.19127588E-07 5.25733084E-11-1.39703647E-15 8.23551316E+04 8.62862579E+00 2.75221305E+00 4.62968636E-03-5.00474738E-06 2.29948734E-09-1.94944573E-13 8.22695033E+04 9.60912018E+00 8.32560862E+04 ALF2 tpis96AL 1.F 2. 0. 0.G 200.000 6000.000 1000. 6.18419842E+00 8.63881063E-04-3.51168192E-07 6.19864475E-11-3.84447195E-15 -7.80411754E+04-4.03483147E+00 3.57716224E+00 7.97773315E-03-5.28828848E-06 -1.45089934E-09 1.93934570E-12-7.73557751E+04 9.34714227E+00-7.59833322E+04 ALF2tpis96AL 1.F 2.E 1. 0.G 298.150 6000.000 1000. 6.15769175E+00 8.69536562E-04-3.42067174E-07 5.85603823E-11-3.64875974E-15 -1.04676355E+05-4.82335318E+00 2.73622232E+00 1.33202145E-02-1.82282633E-05 1.20393359E-08-3.12743672E-12-1.03888596E+05 1.20910956E+01-1.02619479E+05 ALF3 tpis96AL 1.F 3. 0. 0.G 200.000 6000.000 1000. 8.72584103E+00 1.31746988E-03-5.18840416E-07 8.88892985E-11-5.54145857E-15 -1.48384759E+05-1.74908058E+01 3.10960734E+00 2.22464635E-02-3.11755490E-05 2.08482703E-08-5.42097390E-12-1.47120878E+05 1.01381871E+01-1.45441756E+05 ALH tpis96AL 1.H 1. 0. 0.G 200.000 6000.000 1000. 3.72478578E+00 6.32386825E-04-1.99391646E-07 6.60158703E-11-7.21970753E-15 2.87183821E+04 9.31030764E-01 3.76320123E+00-2.70563006E-03 8.64901458E-06 -8.03343301E-09 2.54342437E-12 2.89142397E+04 1.64163525E+00 2.99777200E+04 ALH2 tpis96AL 1.H 2. 0. 0.G 200.000 6000.000 1000. 4.20321491E+00 2.48970278E-03-8.65811719E-07 1.44801835E-10-9.17041830E-15 3.17523133E+04 6.17096798E-01 3.90104892E+00-3.77499788E-04 7.94189970E-06 -7.98141793E-09 2.47870649E-12 3.20861563E+04 3.25450304E+00 3.32880390E+04 ALH3(a) hexagonal tpis96AL 1.H 3. 0. 0.S 200.000 500.000 500. 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.30117889E+00-6.46962489E-02 4.25045632E-04 -9.15194010E-07 6.70242408E-10-2.33902643E+03-1.94324790E+01-1.37109703E+03 ALH3 tpis96AL 1.H 3. 0. 0.G 200.000 6000.000 1000. 4.77952816E+00 5.04053806E-03-1.90509863E-06 3.17881627E-10-1.94638230E-14 1.35169049E+04-4.58490499E+00 3.56061877E+00 6.20469167E-04 1.79093902E-05 -2.20570753E-08 8.17998251E-12 1.42948690E+04 3.75630461E+00 1.55025468E+04 ALO tpis96AL 1.O 1. 0. 0.G 200.000 6000.000 1000. 2.87812691E+00 1.96920280E-03-3.86303536E-07 7.31791832E-12 2.48454782E-15 7.28872515E+03 9.56556843E+00 3.34913178E+00-7.30811097E-05 7.10157373E-06 -1.06139198E-08 4.70712402E-12 7.05728468E+03 6.97458001E+00 8.09656925E+03 ALO+ j12/79AL 1.O 1.E -1. 0.G 298.150 6000.000 1000. 4.29093661E+00 4.92245916E-04-2.12294045E-07 4.18216651E-11-2.85544866E-15 1.18037481E+05 2.98400907E+00 2.93533307E+00 5.29912567E-03-7.43695204E-06 5.42615920E-09-1.61381120E-12 1.18373971E+05 9.76159561E+00 1.19428926E+05 ALOg11/97AL 1.O 1.E 1. 0.G 298.150 6000.000 1000. 3.91850008E+00 6.17942912E-04-2.29985454E-07 3.92308587E-11-2.43416740E-15 -3.41142504E+04 2.77103620E+00 3.09324180E+00 1.66199309E-03 1.61563353E-06 -3.65358763E-09 1.62597343E-12-3.38287005E+04 7.32869634E+00-3.28247585E+04 ALOH tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 1000. 5.32035107E+00 1.53749698E-03-4.62221050E-07 6.51648148E-11-3.51601741E-15 -2.48827925E+04-4.10769440E+00 1.88637866E+00 1.91500884E-02-3.44896279E-05 2.93417132E-08-9.43127661E-12-2.43462318E+04 1.16125493E+01-2.31838282E+04 HALO tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 1000. 5.39296829E+00 2.07444172E-03-7.93598994E-07 1.33476243E-10-8.21776869E-15 -1.68881278E+03-5.37967648E+00 2.23703733E+00 1.33495496E-02-1.81530597E-05 1.36093635E-08-4.24382120E-12-9.05799979E+02 1.03922832E+01 2.19028421E+02 ALO2 tpis96AL 1.O 2. 0. 0.G 200.000 6000.000 1000. 6.82788443E+00 7.33105641E-04-3.13759379E-07 5.96366292E-11-3.91258986E-15 -6.86225611E+03-7.06432998E+00 4.34294502E+00 8.65076281E-03-8.91492593E-06 3.12927133E-09 9.49015044E-14-6.25626126E+03 5.43603439E+00-4.64944681E+03 ALO2tpis96AL 1.O 2.E 1. 0.G 298.150 6000.000 1000. 6.51659307E+00 1.01736210E-03-4.00787469E-07 6.86801581E-11-4.28231614E-15 -5.66372748E+04-1.03030688E+01 1.83569359E+00 1.94564329E-02-2.94522027E-05 2.15157949E-08-6.15815323E-12-5.56231101E+04 1.25075055E+01-5.44316169E+04
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4
HALO2 tpis96H 1.AL 1.O 2. 0.G 200.000 6000.000 1000. 6.72666854E+00 2.68102358E-03-9.13402599E-07 1.42409710E-10-8.32520174E-15 -4.50977250E+04-8.97898955E+00 2.60717448E+00 1.63507673E-02-1.69042752E-05 7.16362780E-09-5.88920373E-13-4.41219974E+04 1.16079026E+01-4.27533975E+04 AL(OH)2 tpis96AL 1.O 2.H 2. 0.G 200.000 6000.000 1000. 7.67252253E+00 4.33904584E-03-1.46690173E-06 2.27015022E-10-1.31860920E-14 -6.37362268E+04-1.12469223E+01 3.12169780E+00 2.08985897E-02-2.34949733E-05 1.23527678E-08-2.11958634E-12-6.27326416E+04 1.11282357E+01-6.10571964E+04 AL(OH)3 tpis96AL 1.O 3.H 3. 0.G 200.000 6000.000 1000. 1.07841409E+01 6.73871426E-03-2.29049596E-06 3.55913834E-10-2.07364574E-14 -1.25642999E+05-2.79335863E+01 2.86865635E+00 3.70565797E-02-4.65979938E-05 2.91953582E-08-6.95506390E-12-1.23940276E+05 1.07009611E+01-1.21795216E+05 AL2 tpis96AL 2. 0. 0. 0.G 200.000 6000.000 1000. 3.66903452E+00 1.41605532E-03-3.92217530E-07 1.27858107E-11 2.21296398E-15 5.92622936E+04 8.28154361E+00 3.89590176E+00 3.61051441E-03-7.95806696E-06 8.11722065E-09-2.95769877E-12 5.90260202E+04 6.34136554E+00 6.02923951E+04 AL2O tpis96AL 2.O 1. 0. 0.G 200.000 6000.000 1000. 6.83557723E+00 6.85036558E-04-2.69320700E-07 4.60912632E-11-2.87128689E-15 -2.00793927E+04-9.02360368E+00 4.07405095E+00 1.12981458E-02-1.66855499E-05 1.20474407E-08-3.43957451E-12-1.94653414E+04 4.50607534E+00-1.78737275E+04 AL2O+ g 1/01AL 2.O 1.E -1. 0.G 298.150 6000.000 1000. 6.94511658E+00 5.75195601E-04-2.26871641E-07 3.89079845E-11-2.42728867E-15 7.58300239E+04-8.68734993E+00 4.09438385E+00 1.20464158E-02-1.86847101E-05 1.39238227E-08-4.04999103E-12 7.64360434E+04 5.14609920E+00 7.80527353E+04 AL2O2 tpis96AL 2.O 2. 0. 0.G 200.000 6000.000 1000. 9.14886135E+00 1.38425788E-03-5.42174706E-07 9.25638703E-11-5.75686436E-15 -5.15186949E+04-1.84651707E+01 4.83765565E+00 1.67010188E-02-2.23411191E-05 1.48421603E-08-3.96196410E-12-5.04957125E+04 2.97081413E+00-4.84809794E+04 AL2O2+ g 2/01AL 2.O 2.E -1. 0.G 298.150 6000.000 1000. 9.34123094E+00 6.94394586E-04-2.76707023E-07 4.77747141E-11-2.99440751E-15 6.40422686E+04-1.90332289E+01 3.23329149E+00 2.88492189E-02-5.13168960E-05 4.23213274E-08-1.32832429E-11 6.51738538E+04 9.75307024E+00 6.70440994E+04 AL2O3(a) coda89AL 2.O 3. 0. 0.S 200.000 1200.000 1000. 2.60994032E+00 3.76023553E-02-4.63474789E-05 2.73301680E-08-6.21672705E-12 -2.03702845E+05-1.83258490E+01-8.37648940E+00 1.09323686E-01-2.25731157E-04 2.29482917E-07-9.22595951E-11-2.02316511E+05 2.94431298E+01-2.01539237E+05 AL2O3(b) coda89AL 2.O 3. 0. 0.S 1200.000 2327.000 1200. 1.22306950E+01 3.61303142E-03-1.36449202E-06 5.02558143E-10-6.84618788E-14 -2.05837976E+05-6.58728585E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 AL2O3(L) coda89AL 2.O 3. 0. 0.C 2327.000 6000.000 2327. 1.95922550E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.02769330E+05-1.10862203E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 AL2O3 tpis96AL 2.O 3. 0. 0.G 200.000 6000.000 1000. 1.18224768E+01 1.72547969E-03-6.77407352E-07 1.15824576E-10-7.21083594E-15 -6.97100145E+04-3.05568543E+01 5.63487396E+00 2.44276632E-02-3.39723369E-05 2.31682578E-08-6.27929522E-12-6.82838850E+04 1.47501030E-02-6.57754372E+04 AR REF ELEMENT g 5/97AR 1. 0. 0. 0.G 200.000 6000.000 1000. 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 Ar+ g 1/99AR 1.E -1. 0. 0.G 298.150 6000.000 1000. 2.88112242E+00-1.61448253E-04 1.88408792E-08 1.05317052E-12-2.29902592E-16 1.82698356E+05 3.47046630E+00 2.58499602E+00-1.27110792E-03 5.12646199E-06 -5.84033673E-09 2.13932496E-12 1.82879208E+05 5.48412539E+00 1.83628188E+05 B(S) J 6/83B 1. 0. 0. 0.S 200.000 2350.000 1000. 4.65240353E-01 5.41340428E-03-4.27394502E-06 1.64078967E-09-2.36097143E-13 -3.82371279E+02-3.49026326E+00-8.08653398E-01 7.60878131E-03 3.61359016E-06 -1.98165796E-08 1.32820096E-11-9.61202580E+01 3.02870683E+00 0.00000000E+00
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4
B(L) J 6/83B 1. 0. 0. 0.L 2350.000 6000.000 1000. 3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.36060019E+03-2.07322599E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 B g 5/97B 1. 0. 0. 0.G 200.000 6000.000 1000. 2.49778455E+00 2.78534980E-06 3.94721627E-10-1.06041107E-12 2.33487521E-16 6.72092681E+04 4.22343763E+00 2.51055089E+00-6.20421035E-05 1.40066279E-07 -1.38303008E-10 4.98656349E-14 6.72067425E+04 4.16358201E+00 6.79534934E+04 BBr g 9/98B 1.BR 1. 0. 0.G 200.000 6000.000 1000. 4.06596622E+00 6.87896195E-04-3.58771313E-07 8.22912504E-11-5.15003813E-15 2.76967194E+04 3.59665066E+00 2.80394190E+00 5.83921724E-03-8.27760543E-06 5.47460751E-09-1.36792890E-12 2.79471713E+04 9.66575782E+00 2.89797424E+04 BBr2 g 9/98B 1.BR 2. 0. 0.G 200.000 6000.000 1000. 6.68876371E+00 1.49409868E-04 4.43989571E-09 1.17461139E-12-4.43575189E-16 9.60198376E+03-3.11456588E+00 3.22727346E+00 1.39740570E-02-2.21303152E-05 1.65474267E-08-4.77509749E-12 1.03477699E+04 1.37175382E+01 1.17660111E+04 BBr3 tpis96B 1.BR 3. 0. 0.G 200.000 6000.000 1000. 9.12363029E+00 9.11381834E-04-3.60183169E-07 6.18512364E-11-3.86211879E-15 -2.76565378E+04-1.37052438E+01 4.10461044E+00 2.20782595E-02-3.62530543E-05 2.85251244E-08-8.72212204E-12-2.66288327E+04 1.04362822E+01-2.46917738E+04 BCL g 9/98B 1.CL 1. 0. 0.G 200.000 6000.000 1000. 3.96060840E+00 7.88572232E-04-3.93577588E-07 8.74005809E-11-5.82788738E-15 2.07562581E+04 2.71464245E+00 3.07845655E+00 2.57184474E-03 5.37063987E-07 -3.86056863E-09 2.11037909E-12 2.10003108E+04 7.34667625E+00 2.20305751E+04 BCL+ j 6/68B 1.CL 1.E -1. 0.G 298.150 6000.000 1000. 4.12401984E+00 4.36414184E-04-1.54895042E-07 2.59278088E-11-1.46602884E-15 1.47120811E+05 2.54523130E+00 2.68536161E+00 5.53182543E-03-7.19657479E-06 4.51432470E-09-1.10493619E-12 1.47457585E+05 9.68829414E+00 1.48448916E+05 BFCL tpis96B 1.F 1.CL 1. 0.G 200.000 6000.000 1000. 5.76165330E+00 1.28619826E-03-5.17515101E-07 9.12079695E-11-5.70185549E-15 -3.55454499E+04-1.77915806E+00 3.48319665E+00 6.58029375E-03-2.67034147E-06 -2.77025009E-09 1.99294374E-12-3.48807968E+04 1.01963386E+01-3.35779340E+04 BF2CL tpis96B 1.F 2.CL 1. 0.G 200.000 6000.000 1000. 7.73893383E+00 2.29588351E-03-8.94592203E-07 1.52235905E-10-9.44749261E-15 -1.09560624E+05-1.24820999E+01 2.17355072E+00 2.14020444E-02-2.74951023E-05 1.81053779E-08-4.90285712E-12-1.08191088E+05 1.53952705E+01-1.06801243E+05 BCL2 tpis96B 1.CL 2. 0. 0.G 200.000 6000.000 1000. 6.26222328E+00 7.90613091E-04-3.38073848E-07 6.61683171E-11-4.49230429E-15 -9.39775568E+03-3.69872932E+00 3.15653365E+00 1.11779178E-02-1.28090903E-05 5.90336869E-09-6.52291343E-13-8.65845323E+03 1.18190344E+01-7.32231845E+03 BCL2+ g 1/01B 1.CL 2.E -1. 0.G 298.150 6000.000 1000. 6.97131742E+00 5.84599002E-04-2.57827545E-07 5.15593459E-11-3.49492517E-15 7.86329160E+04-9.17656801E+00 3.78496240E+00 1.41161616E-02-2.31271819E-05 1.79679964E-08-5.39578522E-12 7.92759567E+04 6.11303420E+00 8.08604959E+04 BFCL2 tpis96B 1.F 1.CL 2. 0.G 200.000 6000.000 1000. 8.26039261E+00 1.78022592E-03-6.96912138E-07 1.18953078E-10-7.39720747E-15 -8.01821539E+04-1.37080355E+01 2.52953441E+00 2.34730145E-02-3.43411634E-05 2.52332335E-08-7.43935675E-12-7.88751178E+04 1.44952306E+01-7.73346836E+04 BCL3 tpis96B 1.CL 3. 0. 0.G 200.000 6000.000 1000. 8.73621943E+00 1.30784587E-03-5.15359583E-07 8.83319544E-11-5.50852265E-15 -5.15844567E+04-1.59840186E+01 2.71699988E+00 2.56360798E-02-4.02411247E-05 3.06760610E-08-9.17648685E-12-5.03001690E+04 1.32267605E+01-4.86498904E+04 BF g10/97B 1.F 1. 0. 0.G 200.000 6000.000 1000. 3.63349517E+00 9.08616476E-04-3.32423811E-07 5.40751733E-11-2.91779867E-15 -1.40708272E+04 2.95282892E+00 3.77734584E+00-3.27993792E-03 1.19678620E-05 -1.28568520E-08 4.65242726E-12-1.39238331E+04 3.13736130E+00-1.28608762E+04 BF2 tpis96B 1.F 2. 0. 0.G 200.000 6000.000 1000. 5.39650008E+00 1.61732946E-03-6.27470630E-07 1.06464845E-10-6.59319570E-15 -6.19721588E+04-2.00244548E+00 3.76865982E+00 2.06633332E-03 8.29846306E-06 -1.31414580E-08 5.49423236E-12-6.13323161E+04 7.37107388E+00-6.00669076E+04
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4
BF2+ j12/70B 1.F 2.E -1. 0.G 298.150 6000.000 1000. 5.92460904E+00 1.59314819E-03-6.20914251E-07 1.05543287E-10-6.46137616E-15 3.67541791E+04-7.61355970E+00 3.05094377E+00 1.05591297E-02-1.16172347E-05 6.50464686E-09-1.50156075E-12 3.75095377E+04 7.00993580E+00 3.87980049E+04 BF2tpis96B 1.F 2.E 1. 0.G 298.150 6000.000 1000. 5.50094074E+00 1.52462376E-03-5.94463182E-07 1.01189590E-10-6.28031898E-15 -9.02054435E+04-3.40424838E+00 2.85128358E+00 7.30572093E-03-2.39694156E-06 -3.42053664E-09 2.18648428E-12-8.94036302E+04 1.06447945E+01-8.82557076E+04 BF3 tpis96B 1.F 3. 0. 0.G 200.000 6000.000 1000. 7.24978048E+00 2.77373964E-03-1.07633096E-06 1.82668972E-10-1.13149821E-14 -1.39304479E+05-1.24090625E+01 2.22087535E+00 1.68900633E-02-1.48070458E-05 4.87832090E-09-6.36706339E-14-1.37920272E+05 1.35262888E+01-1.36628617E+05 BF4tpis96B 1.F 4.E 1. 0.G 298.150 6000.000 1000. 1.03595420E+01 2.71707486E-03-1.06696286E-06 1.82460441E-10-1.13605743E-14 -2.15572394E+05-2.87290484E+01 2.93702838E-01 3.98890188E-02-5.58180327E-05 3.81239442E-08-1.03078793E-11-2.13268237E+05 2.09338646E+01-2.11830402E+05 BH g12/99B 1.H 1. 0. 0.G 200.000 6000.000 1000. 4.36481245E+00-1.24937835E-03 1.06376244E-06-1.99745820E-10 1.09267484E-14 5.25264191E+04-4.27227925E+00 3.54452288E+00-2.31822294E-04-1.32913349E-07 2.13393954E-09-1.32334931E-12 5.29202564E+04 5.30536063E-01 5.39691700E+04 BHF2 J12/65B 1H 1F 2 0G 300.000 5000.000 1000. 5.31845270E+00 4.74444660E-03-1.93378580E-06 3.55083820E-10-2.42936670E-14 -9.03750120E+04-3.04314020E+00 2.40536020E+00 9.27558440E-03 1.33864610E-06 -8.68078950E-09 4.12110150E-12-8.93884090E+04 1.28880442E+01-8.82623625E+04 BH2 g 2/00B 1.H 2. 0. 0.G 200.000 6000.000 1000. 3.17823827E+00 3.39802269E-03-1.17144808E-06 1.83694379E-10-1.07698390E-14 3.84693397E+04 4.23720076E+00 3.81925489E+00 4.99292843E-04 3.63772323E-06 -3.55526161E-09 1.17672806E-12 3.83718704E+04 1.25280319E+00 3.95584417E+04 BH3 g 1/00B 1.H 3. 0. 0.G 200.000 6000.000 1000. 3.17527850E+00 6.17427788E-03-2.23882272E-06 3.63406302E-10-2.18285343E-14 1.12094785E+04 2.41422435E+00 4.42666215E+00-7.00976798E-03 3.12943526E-05 -3.32541110E-08 1.19951756E-11 1.13733711E+04-1.61098145E+00 1.25980484E+04 BH4 g 5/00B 1.H 4. 0. 0.G 200.000 6000.000 1000. 4.99717697E+00 7.54691378E-03-2.81116159E-06 4.64635113E-10-2.82647889E-14 2.84460556E+04-6.09010154E+00 3.07170585E+00 3.96501941E-03 1.87998198E-05 -2.55910479E-08 9.92380230E-12 2.94823208E+04 6.18419626E+00 3.06945901E+04 BH5 g 2/00B 1.H 5. 0. 0.G 200.000 6000.000 1000. 5.63001253E+00 9.25919276E-03-3.33357121E-06 5.38883044E-10-3.22870816E-14 6.79501754E+03-8.08437491E+00 4.13394245E+00 4.85358870E-04 3.51963452E-05 -4.62278572E-08 1.84744407E-11 7.82503860E+03 2.72121825E+00 9.30747067E+03 BI g 9/98B 1.I 1. 0. 0.G 200.000 6000.000 1000. 4.13255621E+00 6.65291824E-04-4.10620835E-07 1.14270722E-10-8.94353697E-15 3.79174528E+04 4.25559340E+00 2.73091932E+00 7.58474879E-03-1.36260384E-05 1.15117691E-08-3.70884446E-12 3.81551059E+04 1.07518189E+01 3.92070611E+04 BI2 g 9/98B 1.I 2. 0. 0.G 200.000 6000.000 1000. 6.80459970E+00 3.31397205E-05 4.93179475E-08-6.40587949E-12 2.41420669E-17 2.64731752E+04-1.67820962E+00 3.30649656E+00 1.58184225E-02-2.88093912E-05 2.45286763E-08-7.96352856E-12 2.71571466E+04 1.49424300E+01 2.86362424E+04 BI3 tpis96B 1.I 3. 0. 0.G 200.000 6000.000 1000. 9.35439067E+00 6.75697109E-04-2.68090033E-07 4.61564327E-11-2.88732429E-15 -4.03837817E+02-1.17290762E+01 4.77570675E+00 2.13024359E-02-3.74746956E-05 3.11384763E-08-9.93665650E-12 4.77352430E+02 9.99525145E+00 2.57381373E+03 BO g 9/98B 1.O 1. 0. 0.G 200.000 6000.000 1000. 3.19930509E+00 1.28879641E-03-4.86001058E-07 8.21491417E-11-4.87329870E-15 1.41041371E+03 5.80803135E+00 3.67484916E+00-1.63333933E-03 4.48009571E-06 -2.97435629E-09 5.32127044E-13 1.39729822E+03 3.84676174E+00 2.45431228E+03 BOg 9/98B 1.O 1.E 1. 0.G 298.150 6000.000 1000. 3.23328420E+00 1.22996701E-03-4.53707909E-07 7.54090133E-11-4.60203929E-15 -3.44681835E+04 4.92161972E+00 3.87992806E+00-3.18403213E-03 8.53657322E-06
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
-7.37315649E-09 2.22103762E-12-3.44875747E+04 2.30006602E+00-3.34103965E+04 BOCL tpis96B 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 5.71293823E+00 1.74647883E-03-6.65505939E-07 1.11679328E-10-6.86623867E-15 -4.02300726E+04-4.83545786E+00 1.98700316E+00 2.00158061E-02-3.78883756E-05 3.52097806E-08-1.24254900E-11-3.95219785E+04 1.26497863E+01-3.83109402E+04 BOCL2 tpis96B 1.O 1.CL 2. 0.G 200.000 6000.000 1000. 8.27629468E+00 1.76578225E-03-6.91683138E-07 1.18107053E-10-7.34656582E-15 -4.63399535E+04-1.32336391E+01 2.39601718E+00 2.42258320E-02-3.58262090E-05 2.65233670E-08-7.85785282E-12-4.50094060E+04 1.56539654E+01-4.34860878E+04 BOF tpis96B 1.O 1.F 1. 0.G 200.000 6000.000 1000. 5.38825373E+00 2.04713905E-03-7.76007161E-07 1.29762595E-10-7.95808581E-15 -7.31931060E+04-4.64264170E+00 1.88356911E+00 1.66099549E-02-2.64255897E-05 2.18584423E-08-7.14518643E-12-7.24246927E+04 1.23702513E+01-7.13184915E+04 BOF2 tpis96B 1.O 1.F 2. 0.G 200.000 6000.000 1000. 7.36112572E+00 2.66896920E-03-1.03736263E-06 1.76234005E-10-1.09237480E-14 -1.02873702E+05-1.13799205E+01 2.08915761E+00 1.73873506E-02-1.46826435E-05 3.77223865E-09 5.91939193E-13-1.01432072E+05 1.57924201E+01-1.00158362E+05 BO2 g10/97B 1.O 2. 0. 0.G 200.000 6000.000 1000. 5.92333120E+00 1.64505429E-03-6.57854778E-07 1.17664829E-10-7.40779043E-15 -3.92552623E+04-7.09217319E+00 3.35853541E+00 6.75420503E-03-3.57034498E-07 -6.07636999E-09 3.34145180E-12-3.84665785E+04 6.59271095E+00-3.71786127E+04 BO2tpis96B 1.O 2.E 1. 0.G 298.150 6000.000 1000. 5.21231678E+00 2.24022791E-03-8.54288443E-07 1.43391283E-10-8.81606815E-15 -8.78104184E+04-4.91160423E+00 1.93787929E+00 1.32287468E-02-1.60975660E-05 1.05724365E-08-2.90866512E-12-8.69764393E+04 1.15891424E+01-8.59333853E+04 B2 g 9/98B 2. 0. 0. 0.G 200.000 6000.000 1000. 4.71992694E+00 1.85777438E-04 5.17239704E-08-1.59124632E-11 9.87161365E-16 1.01526729E+05-3.07351184E+00 3.82906379E+00-6.13839527E-03 3.03991411E-05 -3.92069831E-08 1.60596765E-11 1.02049903E+05 3.27983482E+00 1.03117382E+05 B2CL4 g10/97B 2.CL 4. 0. 0.G 200.000 6000.000 1000. 1.38515919E+01 1.36076739E-03-5.70860359E-07 1.01285614E-10-6.45255927E-15 -6.35449762E+04-3.56634416E+01 4.51510194E+00 3.89847400E-02-6.17119557E-05 4.69444424E-08-1.39959967E-11-6.15529878E+04 9.66032164E+00-5.89331181E+04 B2F4 g10/97B 2.F 4. 0. 0.G 200.000 3000.000 1000. 1.14118912E+01 4.23787934E-03-1.69584159E-06 2.89094520E-10-1.78731288E-14 -1.77114912E+05-2.83354736E+01 3.68558985E+00 2.72776427E-02-2.76347570E-05 1.34051620E-08-2.50848725E-12-1.75043081E+05 1.12162507E+01-1.72950661E+05 B2H g 4/00B 2.H 1. 0. 0.G 200.000 6000.000 1000. 5.18504101E+00 2.07957152E-03-7.51254505E-07 1.21694377E-10-7.30114168E-15 9.40291412E+04-4.61358310E+00 1.78646273E+00 1.84731458E-02-3.22334178E-05 2.76853172E-08-9.08375671E-12 9.46493721E+04 1.12917109E+01 9.57687220E+04 B2H2 g 4/00B 2.H 2. 0. 0.G 200.000 6000.000 1000. 5.58156334E+00 4.38734629E-03-1.57757078E-06 2.54735583E-10-1.52486966E-14 5.26123657E+04-7.86952552E+00 6.64036081E-01 2.61572728E-02-4.05933989E-05 3.26272832E-08-1.02243675E-11 5.35988926E+04 1.55989674E+01 5.46604941E+04 B2H6 g 5/00B 2.H 6. 0. 0.G 200.000 6000.000 1000. 6.34020926E+00 1.46414839E-02-5.42487027E-06 8.93522105E-10-5.42252951E-14 1.02315098E+03-1.43086402E+01 2.63140639E+00 4.65757449E-03 4.86432985E-05 -6.55380190E-08 2.60018593E-11 3.09785399E+03 9.89051329E+00 4.40194311E+03 B2O g 9/98B 2.O 1. 0. 0.G 200.000 6000.000 1000. 6.39190464E+00 1.12849038E-03-4.40232772E-07 7.49497920E-11-4.65195476E-15 2.10258116E+04-1.00108957E+01 4.34785552E+00 3.94842951E-03 4.53239777E-06 -1.07878952E-08 5.10967245E-12 2.16951940E+04 1.14500820E+00 2.31881395E+04 B2O2 tpis96B 2.O 2. 0. 0.G 200.000 6000.000 1000. 7.26111492E+00 3.12114233E-03-1.17899627E-06 1.96722547E-10-1.20474092E-14 -5.75201563E+04-1.26252617E+01 2.74838746E+00 2.67874512E-02-5.29978105E-05 5.18846782E-08-1.90347703E-11-5.66850895E+04 8.31701568E+00-5.50497246E+04 B2O3(cr) tpis96B 2.O 3. 0. 0.S 100.000 298.150 298.15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.32318995E-01 3.48092423E-02-2.35971048E-05
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
0.00000000E+00 0.00000000E+00-1.54286318E+05 1.33395842E+00-1.53165971E+05 B2O3(cr) tpis96B 2.O 3.0 0.0 0.S 298.150 723.000 723. 0. 0. 0. 0. 0. 0. 0. 7.71434516E+00 7.77472154E-03-2.20806758E+05 0.00000000E+00 0.00000000E+00-1.56552154E+05-4.10221735E+01-1.53165971E+05 B2O3(L) tpis96B 2.O 3.0 0.0 0.L 723.000 6000.000 723. 1.52801548E+01 3.77412499E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.56208913E+05-8.05520860E+01 0. 0. 0. 0. 0. 0. 0. 0. B2O3 tpis96B 2.O 3. 0. 0.G 200.000 6000.000 1000. 8.46915952E+00 4.40163217E-03-1.67059423E-06 2.79569141E-10-1.71541438E-14 -1.03565804E+05-1.59934295E+01 2.34080569E+00 2.78970417E-02-4.09187137E-05 3.28878115E-08-1.07443327E-11-1.02109074E+05 1.42807698E+01-1.00472821E+05 B3O3CL3 tpis96B 3.O 3.CL 3. 0.G 200.000 6000.000 1000. 1.87159257E+01 6.39372664E-03-2.49374913E-06 4.24585851E-10-2.63565767E-14 -2.03702383E+05-6.52760118E+01 3.59421724E+00 5.05754966E-02-4.66182384E-05 1.48921603E-08 5.70496667E-13-1.99699660E+05 1.20897860E+01-1.96762292E+05 B3O3F3 tpis96B 3.O 3.F 3. 0.G 200.000 6000.000 1000. 1.70494567E+01 8.04063751E-03-3.12500002E-06 5.30869022E-10-3.29042765E-14 -2.93210301E+05-6.08630537E+01 2.25600857E+00 4.65670247E-02-3.26831346E-05 1.27815924E-09 5.04500102E-12-2.89029739E+05 1.60605727E+01-2.86571196E+05 H3B3O3 tpis96H 3.B 3.O 3. 0.G 200.000 6000.000 1000. 1.18314569E+01 1.25459132E-02-4.70525148E-06 7.81331920E-10-4.76875965E-14 -1.50058299E+05-3.93407279E+01 2.79145107E+00 1.50410498E-02 4.80192255E-05 -8.00843589E-08 3.46383955E-11-1.46561481E+05 1.25317544E+01-1.44778344E+05 H3B3O6 tpis96H 3.B 3.O 6. 0.G 200.000 6000.000 1000. 1.93422797E+01 1.29459286E-02-4.64505602E-06 7.50541238E-10-4.49972278E-14 -2.79860769E+05-7.36162315E+01-4.98539143E-01 7.57350985E-02-7.72834572E-05 3.51447057E-08-4.74911163E-12-2.74859454E+05 2.66806271E+01-2.72257489E+05 BAO(G) T 2/03BA 1.O 1. 0. 0.G 200.000 6000.000 1000. 3.55502804E+00 1.95444826E-03-1.45135366E-06 4.38035990E-10-3.76904801E-14 -1.53106549E+04 7.55560778E+00 2.78388903E+00 6.15838284E-03-9.25760577E-06 6.55343820E-09-1.77963615E-12-1.52198605E+04 1.09786578E+01-1.41858029E+04 Bi(S) REF ELEME T04/09BI 1. 0. 0. 0.S 298.150 544.520 544.15 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000000052+00 0.00000000E+00 0.00000000E+00-2.72532989E+00 5.66026712E-02-2.06587441E-04 3.31549960E-07-1.90687852E-10-4.43272082E+02 1.21008997E+01 0.00000000E+00 Bi(L) REF ELEME T04/09BI 1. 0. 0. 0.L 544.520 1900.000 1000. -2.61279094E+02 7.38661113E-01-7.56787185E-04 3.38925167E-07-5.61422056E-11 7.35420506E+04 1.35718222E+03-4.78177024E+02 2.50613710E+00-4.79555948E-03 4.01817610E-06-1.24719890E-09 7.13580252E+04 2.17871740E+03 0.00000000E+00 Bi GAS T04/09BI 1. 0. 0. 0.G 298.150 2000.000 1000. 2.69503257E+00-5.84703149E-04 6.42405054E-07-3.09795281E-10 5.65298164E-14 2.41030352E+04 7.24612377E+00 2.25869265E+00 1.70777800E-03-4.12095948E-06 4.16389211E-09-1.50993426E-12 2.41757937E+04 9.24984122E+00 2.48962356E+04 Bi+ T09/10BI 1.E -1. 0. 0.G 298.150 6000.000 1000. 2.55335638E+00 3.48524743E-05-1.67298956E-07 8.78149509E-11-8.72927092E-15 1.09656809E+05 6.50141483E+00 2.50095458E+00-7.10226028E-06 1.79357845E-08 -1.92367845E-11 7.44425995E-15 1.09691971E+05 6.84437154E+00 1.10437439E+05 BiCl T01/10BI 1.CL 1. 0. 0.G 200.000 6000.000 1000. 4.35281905E+00 2.65992323E-04-1.22011341E-07 2.37565731E-11-8.95346699E-16 7.62502558E+03 5.87410035E+00 3.41219453E+00 6.00621474E-03-1.29935667E-05 1.25782975E-08-4.48347886E-12 7.74393880E+03 1.00030585E+01 8.93618505E+03 BiCl2 T03/09BI 1.CL 2. 0. 0.G 200.000 6000.000 1000. 6.93556726E+00 6.85119323E-05-2.74305593E-08 4.75087699E-12-2.98404092E-16 -1.33517499E+04-8.00334150E-01 5.75400396E+00 7.15022387E-03-1.60056705E-05 1.57724559E-08-5.68991218E-12-1.31889661E+04 4.43552578E+00-1.12685308E+04 BiCl3 T03/09BI 1.CL 3. 0. 0.G 200.000 6000.000 1000. 9.92700882E+00 7.76622020E-05-3.11050067E-08 5.38854795E-12-3.38510601E-16 -3.48805118E+04-1.17106278E+01 8.53575155E+00 8.49953237E-03-1.91571561E-05
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
1.89603492E-08-6.85986093E-12-3.46916749E+04-5.56244731E+00-3.19039847E+04 BiF T03/09BI 1.F 1. 0. 0.G 200.000 6000.000 1000. 4.34748630E+00 1.85734245E-04-6.25665190E-08 1.04966034E-11-6.18524185E-16 -4.87798536E+03 5.26504022E+00 2.77993837E+00 8.06625719E-03-1.56766335E-05 1.40550268E-08-4.74405678E-12-4.60845482E+03 1.25241377E+01-3.53406274E+03 BiF2 T03/09BI 1.F 2. 0. 0.G 200.000 6000.000 1000. 6.50765865E+00 5.14238461E-04-2.03747630E-07 3.50443523E-11-2.19063554E-15 -2.61876644E+04-2.76693726E+00 3.10494417E+00 1.51822381E-02-2.53454260E-05 1.99770051E-08-6.06775824E-12-2.55107670E+04 1.35100928E+01-2.40975365E+04 BiF3 T03/09BI 1.F 3. 0. 0.G 200.000 6000.000 1000. 9.21496532E+00 8.20516621E-04-3.25231533E-07 5.59548056E-11-3.49842258E-15 -8.81278923E+04-1.55992387E+01 3.40454174E+00 2.69570568E-02-4.72411686E-05 3.89816435E-08-1.23393667E-11-8.70113416E+04 1.19679113E+01-8.51442839E+04 BiH3 T04/09BI 1.H 3. 0. 0.G 200.000 6000.000 1000. 5.67927078E+00 4.25312508E-03-1.62657763E-06 2.73494335E-10-1.68340425E-14 4.76243122E+03-4.49793458E+00 2.87403448E+00 7.02489872E-03 5.40796516E-06 -1.16066201E-08 4.86220023E-12 5.83115485E+03 1.13311858E+01 7.02742074E+03 BiI T05/09BI 1.I 1. 0. 0.G 200.000 6000.000 1000. 4.48009913E+00 8.55762188E-05-8.47765445E-09 1.46852138E-12-9.22476939E-17 1.10207895E+04 8.16032073E+00 4.10593183E+00 2.34267972E-03-5.12270466E-06 5.06238155E-09-1.82971447E-12 1.10718435E+04 9.81542142E+00 1.23640335E+04 Bi(OH)3 T04/09BI 1.O 3.H 3. 0.G 200.000 6000.000 1000. 1.27325521E+01 2.73923374E-03-6.48426216E-07 6.95834309E-11-2.74016002E-15 -2.78046940E+04-3.12776697E+01-2.16950971E+00 8.61873404E-02-1.71661227E-04 1.53524671E-07-5.09910726E-11-2.57885242E+04 3.53158071E+01-2.38419024E+04 BiO T03/09BI 1.O 1. 0. 0.G 200.000 6000.000 1000. 4.24657987E+00 3.43584130E-04-1.60538140E-07 4.32265716E-11-3.40913557E-15 1.32390967E+04 5.15096708E+00 2.80644973E+00 5.79672282E-03-8.15927918E-06 5.34413523E-09-1.31858530E-12 1.35567126E+04 1.22070900E+01 1.45889535E+04 Bi2 GAS T04/09BI 2. 0. 0. 0.G 200.000 3000.000 1000. 3.68675838E+00 1.12759583E-03-1.91694277E-07-3.45716734E-12 1.96445875E-15 2.54570066E+04 1.24648090E+01 4.06420330E+00 2.57463196E-03-5.60348087E-06 5.38053763E-09-1.79472479E-12 2.51733116E+04 9.77087641E+00 2.64597673E+04 Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 1000. 1.18017633E+01 1.25887600E-03-5.00531986E-07 8.62904280E-11-5.40270329E-15 4.14383493E+04-2.73217517E+01 1.92391692E-01 5.88477140E-02-1.13411599E-04 1.00869101E-07-3.38566126E-11 4.34648636E+04 2.66081738E+01 4.53191897E+04 Bi2O3 O=Bi-O-Bi=O T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 1000. 1.22807731E+01 7.57265565E-04-3.01474387E-07 5.20175693E-11-3.25876907E-15 7.27018513E+04-2.56583980E+01 4.28947965E+00 4.25248172E-02-8.58111840E-05 7.89623053E-08-2.71800951E-11 7.40204008E+04 1.10215844E+01 7.65744800E+04 Br Bromine atom ATcT/CBR 1. 0. 0. 0.G 200.000 6000.000 1000. 2.08902355E+00 7.11612338E-04-2.69886632E-07 4.15012215E-11-2.31379689E-15 1.28556222E+04 9.07042853E+00 2.48422309E+00 1.61406290E-04-5.63460901E-07 7.46724224E-10-2.58956029E-13 1.27084065E+04 6.86656618E+00 1.34526268E+04 Br+ g10/97BR 1.E -1. 0. 0.G 298.150 6000.000 1000. 1.95531738E+00 1.07207917E-03-4.45380446E-07 7.90914290E-11-5.05994962E-15 1.50718627E+05 9.95824000E+00 2.45881840E+00 4.23467390E-04-1.53228388E-06 2.19614586E-09-8.90100180E-13 1.50549477E+05 7.18781693E+00 1.51291778E+05 Brg10/97BR 1.E 1. 0. 0.G 298.150 6000.000 1000. 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.70697164E+04 5.41955617E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.70697164E+04 5.41955617E+00-2.63243414E+04 BrCL tpis89BR 1.CL 1. 0. 0.G 200.000 6000.000 1000. 4.94407451E+00-9.04227983E-04 5.97460034E-07-1.22751767E-10 7.57259137E-15 2.29402149E+02 6.95986052E-01 2.91316204E+00 8.01066984E-03-1.63333407E-05 1.52022507E-08-5.27061456E-12 6.70852744E+02 1.04867475E+01 1.77871131E+03 DBr tpis89D 1.BR 1. 0. 0.G 200.000 6000.000 1000. 3.22932705E+00 1.27632694E-03-4.73731331E-07 8.51651961E-11-5.76511714E-15 -5.51301106E+03 5.74862955E+00 3.68870551E+00-1.77751272E-03 5.00542963E-06
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
-3.55775119E-09 7.52451506E-13-5.51277091E+03 3.91436607E+00-4.45444121E+03 DOBR T 1/11D 1.O 1.BR 1. 0.G 200.000 6000.000 1000. 4.76084324E+00 2.01096237E-03-7.26149271E-07 1.17574986E-10-7.05123079E-15 -9.52520106E+03 2.38688401E+00 2.84556180E+00 9.41293892E-03-1.19433448E-05 7.78657607E-09-1.94555191E-12-9.10139286E+03 1.17520922E+01-7.92566249E+03 BrF tpis89BR 1.F 1. 0. 0.G 200.000 6000.000 1000. 4.70485660E+00-4.93114310E-04 3.17567567E-07-4.74173599E-11 1.33803517E-15 -8.59408850E+03 5.66622956E-01 2.77974859E+00 6.21877572E-03-9.36181591E-06 6.67211180E-09-1.82558967E-12-8.11296109E+03 1.02094886E+01-7.07816155E+03 BrF3 tpis89BR 1.F 3. 0. 0.G 200.000 6000.000 1000. 9.20828836E+00 8.30392457E-04-3.29835256E-07 5.68255169E-11-3.55627443E-15 -3.37231773E+04-1.76182105E+01 1.99378648E+00 3.61697802E-02-6.89696747E-05 6.09279559E-08-2.03597331E-11-3.24449700E+04 1.59970023E+01-3.07414388E+04 BrF5 tpis89BR 1.F 5. 0. 0.G 200.000 6000.000 1000. 1.44221600E+01 1.65635753E-03-6.58250468E-07 1.13445087E-10-7.10133924E-15 -5.63413631E+04-4.47395740E+01-6.78291507E-01 7.69576912E-02-1.49146145E-04 1.33361285E-07-4.49679290E-11-5.37154081E+04 2.53375233E+01-5.15724919E+04 HBr ATcT/CBR 1.H 1. 0. 0.G 200.000 6000.000 1000. 2.83372014E+00 1.48517671E-03-5.13137154E-07 8.73711119E-11-5.72363001E-15 -5.17620691E+03 7.43754245E+00 3.48117971E+00 3.42734055E-04-1.80532777E-06 3.61180553E-09-1.74298435E-12-5.35537141E+03 4.01309183E+00-4.31185963E+03 HBr+ Hydrogen Br T 7/11H 1.BR 1.E -1. 0.G 298.150 6000.000 1000. 2.91605577E+00 1.46155203E-03-5.00180427E-07 7.87879305E-11-4.43683244E-15 1.30906461E+05 7.66664354E+00 3.69571144E+00-1.34428278E-03 2.68244621E-06 -9.97161905E-10-8.49344970E-14 1.30753934E+05 3.87426881E+00 1.31817750E+05 HOBr ATcT/CBR 1.H 1.O 1. 0.G 200.000 6000.000 1000. 4.52559122E+00 1.88368072E-03-6.04303745E-07 8.98998654E-11-5.06961671E-15 -8.92977368E+03 3.31036380E+00 3.31731799E+00 5.05328752E-03-1.73682519E-06 -2.67712334E-09 1.93314146E-12-8.62468312E+03 9.49126178E+00-7.43074457E+03 HOBr+ ATcT C T 7/11O 1.H 1.BR 1.E -1.G 298.150 6000.000 1000. 4.34127530E+00 2.12280979E-03-7.07090066E-07 1.08237808E-10-6.23593995E-15 1.15299583E+05 4.81060653E+00 2.91978792E+00 6.89554252E-03-6.45286758E-06 2.84395379E-09-3.47419762E-13 1.15634271E+05 1.19034401E+01 1.16759737E+05 BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 1000. 4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 BrO Bromoxyl rad ATcT/CBR 1.O 1. 0. 0.G 200.000 6000.000 1000. 5.13722924E+00-5.16463629E-04 2.06071880E-07-3.26108430E-11 1.97330917E-15 1.32089286E+04-1.47001990E+00 2.48296400E+00 6.85676900E-03-3.78833758E-06 -4.21357998E-09 3.45838452E-12 1.38620073E+04 1.20185205E+01 1.48669014E+04 BrO2 Br-O-O ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 1000. 5.86468709E+00 1.15054394E-03-4.48749383E-07 7.65401422E-11-4.76382575E-15 1.13364344E+04 7.25754558E-02 3.86330671E+00 9.32478218E-03-1.53469406E-05 1.36105487E-08-4.81343902E-12 1.17949923E+04 9.86331135E+00 1.32503298E+04 OBrO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 1000. 6.29680604E+00 8.01459954E-04-4.48436658E-07 1.30245441E-10-1.11913920E-14 1.69139434E+04-4.01429458E+00 2.94100682E+00 1.21044737E-02-1.46243775E-05 7.59656169E-09-1.24878134E-12 1.77244882E+04 1.27723273E+01 1.90245727E+04 BrO3 T02/97BR 1O 3 0 0G 200.000 6000.000 1000. 8.69236256E+00 1.35841486E-03-5.36468670E-07 9.20768329E-11-5.74736730E-15 2.36159592E+04-1.64447310E+01 1.49818242E+00 3.04080397E-02-4.72006811E-05 3.49686979E-08-1.00736007E-11 2.51344798E+04 1.84248093E+01 2.65800390E+04 TBr Tritium Brom T 9/10T 1.BR 1. 0. 0.G 200.000 5000.000 1000. 3.39164766E+00 1.26547672E-03-5.31182442E-07 1.03001785E-10-7.37173192E-15 -5.97184893E+03 5.18081652E+00 3.83541792E+00-3.45087193E-03 1.12952977E-05 -1.13674802E-08 3.90920846E-12-5.91530046E+03 3.76281769E+00-4.84597649E+03 Br2(cr) REF ELEM g 8/01BR 2. 0. 0. 0.C 200.000 265.900 265.9 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2
0.00000000E+00 0.00000000E+00 9.12518645E+00-8.26112489E-02 6.99829476E-04 -2.40833656E-06 3.21095684E-09-3.30407584E+03-3.01718869E+01 0.00000000E+00 Br2(L) REF ELEME g 8/01BR 2. 0. 0. 0.C 265.900 332.503 332.503 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.04345553E+01 1.11059257E-01-1.06796924E-03 3.25845464E-06-3.27383354E-09-3.50676499E+03-4.91093408E+01 0.00000000E+00 Br2 Dibromine ATcT/CBR 2. 0. 0. 0.G 200.000 6000.000 1000. 5.18755860E+00-1.38705071E-03 9.35013276E-07-2.07120920E-10 1.41849439E-14 2.10348349E+03 7.61702748E-02 3.34375055E+00 6.34803695E-03-1.36288984E-05 1.31573020E-08-4.67760593E-12 2.53163737E+03 9.07775332E+00 3.71410943E+03 BrBrO Br-Br-O ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 1000. 1.35685053E+01-1.86888434E-02 1.74969684E-05-6.04052650E-09 7.05818095E-13 1.58488102E+04-3.75916388E+01 4.39159502E+00 9.53670060E-03-1.49296051E-05 1.06507765E-08-2.60754509E-12 1.82116532E+04 9.05252777E+00 1.98327983E+04 BrBrO Br-Br-O ATcT/CBR 2.O 1. 0. 0.G 2500.000 5000.000 2500. -3.92364143E+00 1.58744363E-02-6.61352433E-06 1.13441463E-09-7.05647980E-14 2.22406745E+04 5.84176864E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98327983E+04 BrOBr ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 1000. -2.62634818E+01 9.89180447E-02-1.07473125E-04 4.95870096E-08-7.88470019E-12 1.90588457E+04 1.64572634E+02 3.06249629E+00 1.72160432E-02-3.18524669E-05 2.74089533E-08-8.95127816E-12 1.11348122E+04 1.35469565E+01 1.25816194E+04 BrOBr ATcT/CBR 2.O 1. 0. 0.G 2550.000 5000.000 2550. -1.41118650E+02 1.88016144E-01-8.00195128E-05 1.43268452E-08-9.30194803E-13 9.32793775E+04 8.70394868E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25816194E+04 C REF ELEMENT T 3/10C 1. 0. 0. 0.S 200.000 6000.000 1000. 1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 -7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 -6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 C(cr) Diamond T 9/10C 1. 0. 0. 0.S 298.150 2500.000 1000. -4.93156088E-01 5.67032868E-03-3.10559252E-06 6.05253090E-10-1.61151482E-14 1.23880813E+02 1.48266451E+00-1.97308120E+00 1.34833008E-02-1.86051890E-05 1.42203590E-08-4.46467160E-12 3.49786832E+02 8.21622157E+00 2.22421766E+02 C L 7/88C 1 0 0 0G 200.000 6000.000 1000. 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 C+ g 6/98C 1.E -1. 0. 0.G 298.150 6000.000 1000. 2.50827618E+00-1.04354146E-05 5.16160809E-09-1.14187475E-12 9.43539946E-17 2.16879645E+05 4.31885990E+00 2.61332254E+00-5.40148065E-04 1.03037233E-06 -8.90092552E-10 2.88500586E-13 2.16862274E+05 3.83454790E+00 2.17624909E+05 Cg 3/98C 1.E 1. 0. 0.G 298.150 6000.000 1000. 2.50001597E+00-1.71721376E-08 6.92832940E-12-1.20607892E-15 7.60308635E-20 7.00649324E+04 4.87955907E+00 2.50025151E+00-1.19774349E-06 2.28919443E-09 -1.98276803E-12 6.44398056E-16 7.00648930E+04 4.87847086E+00 7.08103063E+04 CBR T 4/04C 1.BR 1. 0. 0.G 200.000 6000.000 1000. 4.22276728E+00 2.88156903E-04-1.13837110E-07 1.95419868E-11-1.21993861E-15 5.82936956E+04 3.45831381E+00 2.86960998E+00 4.95324292E-03-5.93796515E-06 2.93797020E-09-4.07448826E-13 5.86073246E+04 1.01813191E+01 5.96362071E+04 CBrCLF2 T 6/11C 1.F 2.CL 1.BR 1.G 200.000 6000.000 1000. 1.07966238E+01 2.26676279E-03-8.90038695E-07 1.52198147E-10-9.47616870E-15 -5.69394126E+04-2.48667347E+01 2.10552027E+00 3.56772138E-02-5.28319040E-05 3.84797478E-08-1.11145080E-11-5.50004605E+04 1.77301712E+01-5.31829296E+04 CBrCL2F 11B1 T 6/11C 1.BR 1.CL 2.F 1.G 200.000 6000.000 1000. 1.13142710E+01 1.74468704E-03-6.87507590E-07 1.17837300E-10-7.34842454E-15 -3.26782355E+04-2.60573217E+01 2.46597824E+00 3.92621592E-02-6.51437480E-05 5.21389235E-08-1.62413736E-11-3.08617318E+04 1.64933116E+01-2.88615926E+04 CBRCL3 Bromotric T 4/07C 1.BR 1.CL 3. 0.G 200.000 6000.000 1000.
3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1
1.17792181E+01 1.27390888E-03-5.04454158E-07 8.67357113E-11-5.42061783E-15 -8.92364015E+03-2.96725728E+01 2.84079870E+00 4.25731396E-02-7.69558424E-05 6.54733701E-08-2.13014780E-11-7.23848711E+03 1.25267742E+01-5.05982914E+03 CBRF3 FREON 1301 ATcT/AC 1.F 3.BR 1. 0.G 200.000 6000.000 1000. 1.02441971E+01 2.82088779E-03-1.10430609E-06 1.88474696E-10-1.17193712E-14 -8.19308539E+04-2.45567155E+01 1.92067214E+00 3.10919159E-02-3.85950853E-05 2.31847352E-08-5.46470390E-12-7.99043849E+04 1.71123451E+01-7.82475456E+04 BRCN T 6/11BR 1.C 1.N 1. 0.G 200.000 6000.000 1000. 5.57029933E+00 1.80282425E-03-6.67773430E-07 1.09982564E-10-6.67484001E-15 1.99140823E+04-2.84827200E+00 1.81829252E+00 2.25607604E-02-4.57548013E-05 4.37201658E-08-1.55357595E-11 2.05194015E+04 1.42007941E+01 2.17391043E+04 BrCN+ ATcT C T 7/11C 1.N 1.BR 1.E -1.G 298.150 6000.000 1000. 5.76043623E+00 1.68131796E-03-6.36115020E-07 1.06233280E-10-6.50922050E-15 1.58063012E+05-3.23777997E+00 3.08376221E+00 1.30292925E-02-2.08523097E-05 1.72218948E-08-5.57727657E-12 1.58639668E+05 9.69962326E+00 1.59985375E+05 CBr2 Radical T 4/04C 1.BR 2. 0. 0.G 200.000 6000.000 1000. 7.24933213E+00-8.58902960E-04 5.63433533E-07-9.47618492E-11 4.79033481E-15 3.89684139E+04-6.85243356E+00 2.95655957E+00 1.69562062E-02-3.03146341E-05 2.54004972E-08-8.13473762E-12 3.99004119E+04 1.39613758E+01 4.13140883E+04 CBr2CLF 11B3 T 6/11C 1.F 1.CL 1.BR 2.G 200.000 6000.000 1000. 1.14527933E+01 1.60165393E-03-6.31223530E-07 1.08199310E-10-6.74777985E-15 -2.63654329E+04-2.52535363E+01 3.19541516E+00 3.69113804E-02-6.18317206E-05 4.99000367E-08-1.56504364E-11-2.46819740E+04 1.43905762E+01-2.25437218E+04 CBr2Cl2 T 7/11C 1.BR 2.CL 2. 0.G 200.000 6000.000 1000. 1.19534671E+01 1.09444301E-03-4.33949662E-07 7.46764472E-11-4.66969471E-15 -3.46182866E+03-2.63645603E+01 3.47890647E+00 4.14639981E-02-7.71493872E-05 6.70459528E-08-2.21555030E-11-1.91288551E+03 1.33777437E+01 4.07720960E+02 CBr2F2 T 7/11C 1.F 2.BR 2. 0.G 200.000 6000.000 1000. 1.09382687E+01 2.12037940E-03-8.32403094E-07 1.42324890E-10-8.86069092E-15 -5.00049177E+04-2.47517671E+01 2.86773869E+00 3.32789929E-02-4.96372935E-05 3.65111014E-08-1.06608303E-11-4.82071978E+04 1.47813777E+01-4.62444570E+04 CBr2O T 1/11C 1.BR 2.O 1. 0.G 200.000 6000.000 1000. 8.10257253E+00 1.88223538E-03-7.23472154E-07 1.22063221E-10-7.53150773E-15 -1.63621890E+04-1.01625871E+01 2.60045459E+00 2.78892083E-02-5.15700455E-05 4.64199122E-08-1.59636621E-11-1.52979359E+04 1.58174272E+01-1.36544427E+04 CBr3 Radical T10/06C 1.BR 3. 0. 0.G 200.000 6000.000 1000. 9.23234074E+00 7.99416500E-04-3.16167100E-07 5.43171578E-11-3.39266686E-15 2.49561490E+04-1.34096936E+01 4.24874806E+00 2.27424021E-02-3.91200366E-05 3.19712338E-08-1.00758327E-11 2.59381309E+04 1.03538320E+01 2.79285250E+04 CBR3CL TriBromo T07/11C 1.BR 3.CL 1. 0.G 200.000 6000.000 1000. 1.20556145E+01 9.88123508E-04-3.91913458E-07 6.74560817E-11-4.21876873E-15 2.50679458E+03-2.65548046E+01 4.24224713E+00 3.84130925E-02-7.18290877E-05 6.26374080E-08-2.07485981E-11 3.92645675E+03 1.00410875E+01 6.37800664E+03 CFBr3 T 7/11C 1.F 1.BR 3. 0.G 200.000 6000.000 1000. 1.15902445E+01 1.45760167E-03-5.74056035E-07 9.83587024E-11-6.13236876E-15 -1.97278365E+04-2.54447111E+01 3.96251596E+00 3.50682619E-02-6.07742020E-05 5.06033152E-08-1.62938746E-11-1.82074135E+04 1.09721334E+01-1.59119419E+04 CBr4 T 5/11C 1.BR 4. 0. 0.G 200.000 6000.000 1000. 1.21245741E+01 9.15750335E-04-3.63156490E-07 6.25001729E-11-3.90854522E-15 8.39490702E+03-3.16867396E+01 5.10358598E+00 3.39593343E-02-6.24045027E-05 5.36483603E-08-1.75710183E-11 9.69150881E+03 1.31944133E+00 1.22689130E+04 CCL g 8/99C 1.CL 1. 0. 0.G 200.000 5000.000 1000. 4.17004432E+00 3.81512193E-04-1.31550106E-07 2.76232662E-11-2.22142338E-15 5.06890146E+04 2.94940729E+00 3.76699432E+00-1.49297520E-03 9.61147378E-06 -1.27137798E-08 5.27369513E-12 5.09118011E+04 5.66470872E+00 5.20308543E+04 CCLF g 9/99C 1.F 1.CL 1. 0.G 200.000 6000.000 1000. 5.94292685E+00 1.09262734E-03-4.31688315E-07 7.39218712E-11-4.51750496E-15 1.08570002E+03-3.48119469E+00 2.95153844E+00 9.82190319E-03-8.63478127E-06 1.86445560E-09 6.70154274E-13 1.86424703E+03 1.17893425E+01 3.10851439E+03 COFCL T01/09C 1.O 1.F 1.CL 1.G 200.000 6000.000 1000.
2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1
7.36494485E+00 2.62710462E-03-1.01273314E-06 1.71175837E-10-1.05744900E-14 -5.22709049E+04-1.02064249E+01 1.75554389E+00 2.23375897E-02-2.90814416E-05 1.93455212E-08-5.21729559E-12-5.09127525E+04 1.77760452E+01-4.96176665E+04 CCLF2 RUS 91C 1.F 2.CL 1. 0.G 200.000 6000.000 1000. 8.02826537E+00 2.01883629E-03-7.90446242E-07 1.34920166E-10-8.38987185E-15 -3.59242877E+04-1.26213146E+01 2.23327502E+00 2.07400983E-02-2.34004409E-05 1.18983365E-08-2.08808316E-12-3.44781789E+04 1.65915805E+01-3.30747092E+04 CCLF3 FC-13 ATcT/AC 1.F 3.CL 1. 0.G 200.000 6000.000 1000. 1.00910272E+01 2.97814049E-03-1.16598694E-06 1.99015814E-10-1.23754356E-14 -8.90715215E+04-2.52797602E+01 1.20856943E+00 3.31175441E-02-4.09170603E-05 2.42831659E-08-5.60239796E-12-8.69114408E+04 1.91836730E+01-8.53952909E+04 CLCN g 6/95CL 1.C 1.N 1. 0.G 200.000 6000.000 1000. 5.50695722E+00 1.92900942E-03-7.01635240E-07 1.16370132E-10-7.08640517E-15 1.43038737E+04-3.78628388E+00 2.18028080E+00 1.88165628E-02-3.56400199E-05 3.30835082E-08-1.15967167E-11 1.49090432E+04 1.16835833E+01 1.61404581E+04 ClCN+ ATcT C T 7/11C 1.N 1.CL 1.E -1.G 298.150 6000.000 1000. 5.65936174E+00 1.78417199E-03-6.76172515E-07 1.13042149E-10-6.93124610E-15 1.58450281E+05-3.88215214E+00 3.23115824E+00 1.10445824E-02-1.57843785E-05 1.22019509E-08-3.81984099E-12 1.59024702E+05 8.10856711E+00 1.60361825E+05 COCL tpis91C 1.O 1.CL 1. 0.G 200.000 6000.000 1000. 5.46109681E+00 1.53416662E-03-6.06548659E-07 1.06932259E-10-6.72990016E-15 -3.71325121E+03 2.14141486E-01 3.44771557E+00 1.13354153E-02-2.12290024E-05 2.03469234E-08-7.41213465E-12-3.30525986E+03 9.73675211E+00-1.92434671E+03 CCl2 IU8/03C 1.CL 2. 0. 0.G 200.000 6000.000 1000. 0.80836736E+01-0.11686005E-02 0.47029320E-06-0.81695078E-10 0.51447645E-14 0.25307376E+05-0.14232761E+02 0.96645165E+00 0.26370954E-01-0.34655778E-04 0.14693679E-07-0.66489549E-13 0.26683995E+05 0.20047532E+02 0.27867073E+05 CCL2F RUS 91C 1.F 1.CL 2. 0.G 200.000 6000.000 1000. 8.43494631E+00 1.61095820E-03-6.32734606E-07 1.08218634E-10-6.73872264E-15 -1.55335532E+04-1.33240848E+01 2.48480800E+00 2.32678936E-02-3.17729264E-05 2.09727276E-08-5.43785295E-12-1.41617230E+04 1.60941173E+01-1.26285253E+04 CCL2F2 FREON-12 T 6/11C 1.F 2.CL 2. 0.G 200.000 6000.000 1000. 1.06592482E+01 2.40830053E-03-9.45665269E-07 1.61716164E-10-1.00690307E-14 -6.33828537E+04-2.63364834E+01 1.43593509E+00 3.76738346E-02-5.53363470E-05 3.99081002E-08-1.14079923E-11-6.13190917E+04 1.89063992E+01-5.96318965E+04 COCL2 RUS 91C 1O 1CL 2 0G 200.000 6000.000 1000. 7.86018378E+00 2.13271500E-03-8.22077158E-07 -2.91056423E+04-1.19011907E+01 1.70787910E+00 4.16910139E-08-1.37057391E-11-2.78350932E+04 CCl3 S09/01C 1.CL 3. 0. 0.G 8.86167674E+00 1.18055486E-03-4.65765318E-07 5.60193095E+03-1.57461775E+01 2.66358332E+00 3.46851463E-08-1.05866977E-11 6.88202237E+03 CCL3F FC-11 T 7/11C 1.F 1.CL 3. 0.G 1.11913531E+01 1.87182223E-03-7.37586831E-07 -3.87724073E+04-2.79829261E+01 1.78320835E+00 5.43232731E-08-1.68194876E-11-3.68314630E+04 CCL3O* T 9/10C 1.CL 3.O 1. 0.G 1.21093894E+01 9.36188096E-04-3.72342703E-07 -6.08149467E+03-2.98031752E+01 2.65170573E+00 9.29329451E-08-3.19959758E-11-4.51122886E+03 CCL4 tpis91C 1.CL 4. 0. 0.G 1.16219486E+01 1.43587698E-03-5.68084026E-07 -1.53554331E+04-3.02030041E+01 2.19698663E+00 6.55173998E-08-2.10841442E-11-1.35423579E+04 CD T 2/80C 1D 1 0 0G 1.38951133E-10-8.58406653E-15 2.89369464E-02-4.93289116E-05 1.76202114E+01-2.63996315E+04 200.000 6000.000 1000. 7.98915627E-11-4.98464418E-15 2.71296370E-02-4.42402957E-05 1.41172615E+01 8.55468332E+03 200.000 6000.000 1000. 1.26418446E-10-7.88344911E-15 4.15078790E-02-6.83507494E-05 1.73140424E+01-3.49593662E+04 200.000 6000.000 1000. 6.42049572E-11-4.02053226E-15 5.01861338E-02-1.01041390E-04 1.36545091E+01-2.21415333E+03 200.000 6000.000 1000. 9.76193732E-11-6.09835495E-15 4.41047270E-02-7.81537067E-05 1.44892060E+01-1.14979716E+04 300.000 5000.000 1000.
2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
0.26841459E+01 0.18855776E-02-0.48628311E-06 0.38441708E-10 0.64605384E-15 0.70531750E+05 0.70322804E+01 0.35427971E+01-0.47720969E-03 0.10656331E-05
0.73458772E-09-0.74328873E-12 0.70311938E+05 0.26416878E+01 0.71355979E+05 CD excited 4si T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 1000. 2.99153468E+00 1.44504773E-03-5.01813920E-07 8.17479089E-11-4.92249048E-15 7.96881554E+04 5.39879690E+00 3.56919380E+00-4.83086041E-04 6.29957756E-07 1.37526089E-09-1.07973250E-12 7.95888897E+04 2.60824847E+00 8.06393466E+04 CDH3 T05/79C 1D 1H 3 0G 300.000 5000.000 1000. 0.29389458E+01 0.84684640E-02-0.28219238E-05 0.41319725E-09-0.21738508E-13 -0.10964586E+05 0.42781033E+01 0.26380539E+01 0.41823313E-02 0.72133871E-05 -0.58564389E-08 0.79961938E-12-0.10462590E+05 0.75096125E+01-0.94354328E+04 CDO IU5/03C 1.D 1.O 1. 0.G 200.000 6000.000 1000. 3.94049716E+00 3.05762633E-03-9.52036760E-07 1.60149611E-10-1.09618875E-14 3.47656882E+03 3.86074826E+00 3.95151630E+00-9.48107671E-04 1.00805008E-05 -1.02322511E-08 3.34361621E-12 3.71808874E+03 4.89958505E+00 4.92451113E+03 CD2 Deutherometh T10/09C 1.D 2. 0. 0.G 200.000 6000.000 1000. 3.55917214E+00 3.53718129E-03-1.33967043E-06 2.24531142E-10-1.38201140E-14 4.47238493E+04 3.13097669E+00 3.55503203E+00 3.36946943E-03-3.50280157E-06 4.99692869E-09-2.45123455E-12 4.48272726E+04 3.42740741E+00 4.60147381E+04 CD2O Deutherofor T10/09C 1.D 2.O 1. 0.G 200.000 6000.000 1000. 4.54380396E+00 5.25980400E-03-1.98609445E-06 3.31195714E-10-2.02706996E-14 -1.57678237E+04-1.13269234E+00 4.16836024E+00-5.70481644E-03 3.41173783E-05 -3.87222967E-08 1.42698131E-11-1.50392044E+04 3.81897493E+00-1.38183296E+04 CD3 Methyl-D3 T11/09C 1.D 3. 0. 0.G 200.000 6000.000 1000. 4.27316847E+00 5.31056228E-03-1.95678218E-06 3.21063633E-10-1.94298936E-14 1.49889943E+04-1.37287229E+00 3.37702068E+00 5.53122956E-03 6.84089904E-07 -2.45104866E-09 7.87290824E-13 1.54262017E+04 3.99875126E+00 1.66804779E+04 CD3NO2 T01/00C 1D 3N 1O 2G 200.000 6000.000 1000. 8.82522748E+00 9.35166732E-03-3.53835387E-06 5.90989862E-10-3.62227246E-14 -1.13067808E+04-2.08804860E+01 2.37203218E+00 1.42408389E-02 2.16286890E-05 -4.09339693E-08 1.78857173E-11-8.89033378E+03 1.55850830E+01-7.43151250E+03 CD4 RRHO T11/09C 1.D 4. 0. 0.G 200.000 6000.000 1000. 4.47456422E+00 8.07346740E-03-3.01512284E-06 4.99192486E-10-3.04024908E-14 -1.28595339E+04-4.90478714E+00 4.03497880E+00-6.68326721E-03 4.60176684E-05 -5.34358562E-08 2.00681750E-11-1.19217982E+04 1.32580553E+00-1.07053813E+04 CD4 ANHARMONIC T11/09C 1.D 4. 0. 0.G 200.000 6000.000 1000. 4.20203058E+00 8.62037895E-03-3.01237953E-06 5.09063028E-10-3.08147232E-14 -1.27802039E+04-3.46168817E+00 4.06373936E+00-6.94647533E-03 4.66442521E-05 -5.34150823E-08 1.99418445E-11-1.19241915E+04 1.21368253E+00-1.07053813E+04 CD3OD Methanol d4 T06/02C 1.D 4.O 1. 0.G 200.000 6000.000 1000. 6.04917775E+00 8.89558611E-03-3.31066729E-06 5.46963308E-10-3.32659293E-14 -2.89654851E+04-8.37255929E+00 3.88645048E+00-2.67005954E-03 4.85836046E-05 -6.24068205E-08 2.47546189E-11-2.75371566E+04 6.97316454E+00-2.61794946E+04 CF ATcT/AC 1.F 1. 0. 0.G 200.000 6000.000 1000. 3.74644062E+00 8.01632001E-04-2.95064248E-07 5.03803598E-11-3.08738254E-15 2.84554882E+04 3.84191679E+00 3.99598712E+00-4.62546013E-03 1.58270762E-05 -1.73528410E-08 6.45553921E-12 2.86045210E+04 3.67054970E+00 2.96989239E+04 CF+ T 7/11C 1.F 1.E -1. 0.G 298.150 6000.000 1000. 3.67563573E+00 8.53237936E-04-3.05718490E-07 4.97729598E-11-2.84072768E-15 1.33443771E+05 2.84780658E+00 3.58302425E+00-1.86525968E-03 8.53751431E-06 -9.32468003E-09 3.33948856E-12 1.33623034E+05 4.07366057E+00 1.34666986E+05 CFT 7/11C 1.F 1.E 1. 0.G 298.150 6000.000 1000. 4.14353656E+00 4.45213163E-04-1.41153859E-07 2.52972335E-11-1.54291015E-15 2.24635287E+04 8.15123478E-01 2.67416705E+00 5.77946175E-03-7.76410138E-06 5.08964463E-09-1.30782186E-12 2.28019253E+04 8.08084758E+00 2.37969526E+04 FCN T 6/11F 1.C 1.N 1. 0.G 200.000 6000.000 1000. 5.12859277E+00 2.27717241E-03-8.32179597E-07 1.38025913E-10-8.40136513E-15 -7.52978413E+02-3.18695734E+00 2.32868104E+00 1.43355131E-02-2.30945322E-05 1.98118103E-08-6.67826206E-12-1.45926767E+02 1.03365204E+01 1.01749833E+03 FCN+ ATcT C T 7/11C 1.N 1.F 1.E -1.G 298.150 6000.000 1000.
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1
5.21474597E+00 2.18555725E-03-8.21424107E-07 1.54633000E+05-2.75043751E+00 3.34152328E+00 6.34017675E-09-1.89835498E-12 1.55141523E+05 FCO (CFO/COF) T 9/11F 1.C 1.O 1. 0.G 5.01565891E+00 1.95763376E-03-7.49685297E-07 -2.29785255E+04 3.69669039E-01 3.37992233E+00 -6.20586665E-09 2.85352218E-12-2.24063200E+04 CFOT 9/11C 1.F 1.O 1.E 1.G 5.48109361E+00 1.48812847E-03-5.67610549E-07 -5.11566215E+04-1.64910081E+00 3.66664125E+00 7.37299694E-09-2.27305866E-12-5.06920041E+04 CF2 ATcT/AC 1.F 2. 0. 0.G 5.35787718E+00 1.80622418E-03-7.80465045E-07 -2.49202461E+04-2.63410779E+00 3.56435487E+00 -2.13708286E-08 9.10710807E-12-2.42062274E+04 CF2+ ATcT/AC 1.F 2.E -1. 0.G 5.16266064E+00 1.83946474E-03-7.10161849E-07 1.08446811E+05-7.83454761E-01 3.14394077E+00 -5.04934253E-09 2.39470869E-12 1.09128054E+05 CF2T 8/11C 1.F 2.E 1. 0.G 6.17750366E+00 8.52152073E-04-3.35979048E-07 -2.80582542E+04-4.80934119E+00 2.10002004E+00 1.85664319E-08-5.28113884E-12-2.71761367E+04 COF2 T 5/11C 1.O 1.F 2. 0.G 6.81631709E+00 3.16473302E-03-1.21776278E-06 -7.55374518E+04-9.52865117E+00 2.12979433E+00 -5.30542094E-09 3.97366263E-12-7.41637142E+04 COF2+ cation T07/11C 1.O 1.F 2.E -1.G 6.82295870E+00 3.17809209E-03-1.22730136E-06 7.64382256E+04-9.31952860E+00 2.38575052E+00 3.43380036E-09-5.83421412E-15 7.77223614E+04 COF2- anion T07/11C 1.O 1.F 2.E 1.G 7.79452870E+00 2.23149690E-03-8.67762525E-07 -7.63278774E+04-1.39124604E+01 1.53472814E+00 2.46148031E-08-6.88714907E-12-7.48731103E+04 CF3 ATcT/AC 1.F 3. 0. 0.G 7.42981696E+00 2.61728694E-03-1.02141596E-06 -5.89817716E+04-1.22816891E+01 2.38179059E+00 -9.01697393E-09 5.57384083E-12-5.74893250E+04 CF3+ ATcT/AC 1.F 3.E -1. 0.G 6.82085071E+00 3.16762437E-03-1.22042222E-06 4.69690028E+04-9.99626735E+00 2.31882353E+00 7.35412967E-09-1.43415092E-12 4.82223927E+04 CF3- anion T08/11C 1.F 3.E 1. 0.G 8.42949447E+00 1.62644416E-03-6.41126203E-07 -8.07206988E+04-1.75993748E+01 6.30161221E-01 3.65332256E-08-1.04944521E-11-7.90436256E+04 CF3I TrifluoroIo T09/10C 1.F 3.I 1. 0.G 1.03751478E+01 2.68796464E-03-1.05251679E-06 -7.45247563E+04-2.40254556E+01 2.56291747E+00 1.87293958E-08-3.92162636E-12-7.25954126E+04 CF3O Radical T07/04C 1.F 3.O 1. 0.G 9.76423201E+00 3.30092424E-03-1.28961521E-06 -7.94771282E+04-2.37694198E+01 1.82041152E+00 7.86171828E-09 2.73540764E-13-7.73780958E+04 CF3O2 CF3O-O* T05/08C 1.F 3.O 2. 0.G 1.22019829E+01 3.46102322E-03-1.38112933E-06 -8.10919291E+04-3.38129856E+01 1.61123937E+00 1.98121487E-08-2.84903794E-12-7.84695715E+04 CF4 FC-14 g 7/99C 1.F 4. 0. 0.G
1.36580240E-10-8.34321158E-15 8.21709719E-03-9.29332610E-06 6.79837491E+00 1.56432550E+05 200.000 6000.000 1000. 1.25610155E-10-7.59885072E-15 4.19050548E-03 2.12353533E-06 9.39466699E+00-2.12044967E+04 298.150 6000.000 1000. 9.52837666E-11-5.85868383E-15 7.78333048E-03-1.00588734E-05 7.47601709E+00-4.93282226E+04 200.000 6000.000 1000. 1.47642691E-10-9.44754424E-15 1.23021056E-03 1.39909866E-05 7.83907808E+00-2.30031595E+04 298.150 6000.000 1000. 1.20015997E-10-7.40239685E-15 5.16389849E-03 7.51371704E-07 1.02287592E+01 1.10292729E+05 298.150 6000.000 1000. 5.76032484E-11-3.59283373E-15 1.69017593E-02-2.55393854E-05 1.50587907E+01-2.59902267E+04 200.000 6000.000 1000. 2.05582278E-10-1.26893138E-14 1.41019782E-02-5.94383395E-06 1.51109046E+01-7.29630489E+04 298.150 6000.000 1000. 2.07654864E-10-1.28361689E-14 1.48407842E-02-1.16859327E-05 1.38211109E+01 7.89968381E+04 298.150 6000.000 1000. 1.47487815E-10-9.14536879E-15 2.52733512E-02-3.52391278E-05 1.70362675E+01-7.35581532E+04 200.000 6000.000 1000. 1.73975666E-10-1.08028191E-14 1.37269527E-02-3.47674937E-06 1.43743316E+01-5.62149784E+04 298.150 6000.000 1000. 2.06188834E-10-1.27330282E-14 1.60922297E-02-1.53695233E-05 1.32252874E+01 4.95070666E+04 298.150 6000.000 1000. 1.09907790E-10-6.85470930E-15 3.25829189E-02-4.97339881E-05 2.03472602E+01-7.77796888E+04 200.000 6000.000 1000. 1.79661207E-10-1.11723869E-14 2.85073277E-02-3.36989302E-05 1.52377317E+01-7.08267835E+04 200.000 6000.000 1000. 2.19815579E-10-1.36560199E-14 2.65327204E-02-2.45066904E-05 1.68621895E+01-7.58568931E+04 200.000 3000.000 1000. 2.34249016E-10-1.44328644E-14 3.76111177E-02-4.16837749E-05 1.95291922E+01-7.66479497E+04 200.000 6000.000 1000.
2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1
9.47336526E+00 3.59407743E-03-1.40334012E-06 2.39113889E-10-1.48513407E-14 2 -1.15816621E+05-2.49736848E+01 1.05119594E+00 2.78318369E-02-2.46683439E-05 3 6.75882532E-09 9.14850873E-13-1.13574198E+05 1.81936795E+01-1.12227900E+05 4 CH IU3/03C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70994878E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70660755E+05 0.20842841E+01 0.71706297E+05 4 CH quartet ATcT06C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.75637327E+00 1.43793220E-03-4.40104131E-07 6.81536619E-11-3.84581505E-15 2 7.95228090E+04 6.02141964E+00 3.46430991E+00 4.84472664E-04-2.02961887E-06 3 3.37120082E-09-1.47185533E-12 7.92892805E+04 2.14537017E+00 8.03317333E+04 4 CH excited A2DEL EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4 CH excited B2Sig EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 3.10123129E+00 1.48670484E-03-3.88548896E-07 1.04667880E-10-4.71283513E-15 2 1.08312371E+05 3.30360492E+00 3.69510692E+00-1.80505435E-03 5.03652887E-06 3 -3.23608801E-09 6.08848851E-13 1.08268493E+05 7.40672572E-01 1.09328350E+05 4 CH+ tpis91C 1.H 1.E -1. 0.G 298.150 6000.000 1000. 1 4.53732140E+00-2.05167855E-03 1.69589202E-06-3.51101916E-10 2.22131857E-14 2 1.94665753E+05-5.02788231E+00 3.53800807E+00-7.59269346E-05-6.09574033E-07 3 2.00821937E-09-1.00808033E-12 1.95061908E+05 5.23243966E-01 1.96111497E+05 4 CHT 9/10C 1.H 1.E 1. 0.G 298.150 6000.000 1000. 1 2.91787991E+00 3.95546452E-03-5.10626768E-07 8.24474527E-11-4.93270083E-15 2 5.56344780E+04 3.74464289E+00 3.69177256E+00 1.18803477E-03 2.54795689E-06 3 -8.39757032E-10-1.47774766E-13 5.54838919E+04-1.99681951E-02 5.66581795E+04 4 CHBR T 2/04C 1.H 1.BR 1. 0.G 200.000 6000.000 1000. 1 5.28977462E+00 1.41064245E-03-4.82019526E-07 7.96049279E-11-4.95428931E-15 2 4.36578258E+04-4.88685664E-01 2.94301638E+00 6.74163923E-03 3.17779159E-07 3 -8.95038102E-09 5.24099443E-12 4.42807928E+04 1.16897579E+01 4.54454923E+04 4 CHFCLBr A 6/05C 1H 1BR 1F 1G 200.000 6000.000 1000. CL 1 1 8.52418597E+00 4.15098908E-03-1.53297038E-06 2.52169636E-10-1.52968772E-14 2 -3.07897222E+04-1.40266403E+01 2.84647307E+00 2.04936069E-02-1.70058829E-05 3 4.11372351E-09 9.31156800E-13-2.92803600E+04 1.50636514E+01-2.76624840E+04 4 CHBrCL2 FC-20B1 T 6/11C 1.H 1.CL 2.BR 1.G 200.000 6000.000 1000. 1 9.03434879E+00 3.64051268E-03-1.33590675E-06 2.18843445E-10-1.32377776E-14 2 -9.39499569E+03-1.52806258E+01 2.90253448E+00 2.48114870E-02-2.93778057E-05 3 1.68154229E-08-3.60707827E-12-7.93174565E+03 1.52926890E+01-6.19158555E+03 4 CHF2Br HBFC-22B1 ATcT/AC 1.H 1.F 2.BR 1.G 200.000 6000.000 1000. 1 7.99574233E+00 4.68075570E-03-1.73758062E-06 2.86772954E-10-1.74346268E-14 2 -5.42115449E+04-1.24352101E+01 3.31738394E+00 1.31438938E-02 1.77618966E-06 3 -1.45480682E-08 7.51885656E-12-5.27345603E+04 1.27225958E+01-5.11707846E+04 4 CHBR2 T 2/04C 1.H 1.BR 2. 0.G 200.000 6000.000 1000. 1 6.98912016E+00 2.60344199E-03-9.18425207E-07 1.46505921E-10-8.69891195E-15 2 2.14931363E+04-5.09358817E+00 2.78930563E+00 1.91599709E-02-2.64119986E-05 3 1.80644053E-08-4.78973925E-12 2.23892774E+04 1.53305876E+01 2.38725986E+04 4 CHBr2CL T 6/11C 1.H 1.CL 1.BR 2.G 200.000 6000.000 1000. 1 9.18256568E+00 3.49092778E-03-1.27783031E-06 2.08983143E-10-1.26268266E-14 2 -3.57420380E+03-1.46434839E+01 3.27786581E+00 2.41939516E-02-2.92521273E-05 3 1.72039099E-08-3.83158053E-12-2.18119112E+03 1.47186253E+01-3.54801425E+02 4 CHBr2F FC-23 T 6/11C 1.H 1.F 1.BR 2.G 200.000 6000.000 1000. 1 8.69321713E+00 3.98144606E-03-1.46735581E-06 2.41050298E-10-1.46087266E-14 2 -2.47328271E+04-1.34380772E+01 3.20834787E+00 2.03546297E-02-1.83950640E-05 3 6.24105488E-09 2.47805403E-14-2.32998593E+04 1.45308790E+01-2.15887647E+04 4 CHBr3 Bromoform T 6/11C 1.H 1.BR 3. 0.G 200.000 6000.000 1000. 1 9.33702350E+00 3.32595225E-03-1.21194327E-06 1.97616744E-10-1.19155492E-14 2 2.46541883E+03-1.50773866E+01 3.64744682E+00 2.37778637E-02-2.97514832E-05 3 1.82750488E-08-4.31214235E-12 3.78290714E+03 1.30919213E+01 5.69847171E+03 4 CHCL g 9/99C 1.H 1.CL 1. 0.G 200.000 6000.000 1000. 1
6.65408153E+00 1.74570320E-04-4.37504887E-08 8.56396359E-12-6.70548082E-16 3.32813768E+04-1.07631238E+01 4.62343477E+00-1.03131685E-02 5.00558316E-05 -6.21788813E-08 2.46055782E-11 3.44816438E+04 3.27962111E+00 3.57327131E+04 CHCLF L 4/86C 1H 1CL 1F 1G 298.150 5000.000 1000. 0.65730400E 01 0.29733933E-02-0.10222593E-05 -0.12409480E 05-0.51201038E 01 0.33409529E 01 -0.48872693E-08 0.34919463E-11-0.11491043E 05 CHCLF2 HCFC-22 T 6/11C 1.H 1.F 2.CL 1.G 7.76128170E+00 4.91347187E-03-1.82716472E-06 -6.10833550E+04-1.29719847E+01 2.58815578E+00 -1.39370626E-08 7.48510026E-12-5.94759437E+04 CHCL2 g12/93C 1.H 1.CL 2. 0.G 6.80210912E+00 2.86000875E-03-1.03664482E-06 9.16929806E+03-5.70765415E+00 3.41194137E+00 6.24721839E-09-6.15096358E-13 9.99583151E+03 CHFCL2 FC-21 g10/95C 1.H 1.F 1.CL 2.G 8.37401723E+00 4.30314499E-03-1.59217626E-06 -3.73789063E+04-1.46847225E+01 2.48413026E+00 2.49102694E-09 1.65635035E-12-3.57942445E+04 COHCL2 Radical T 9/10C 1.H 1.O 1.CL 2.G 8.92257834E+00 2.98923561E-03-1.03359278E-06 -1.30917372E+04-1.46817867E+01 1.61721963E+00 5.25832179E-08-1.71457486E-11-1.16901062E+04 CHCL3 Chloroform T 5/09C 1.H 1.CL 3. 0.G 8.87416412E+00 3.80078645E-03-1.39786730E-06 -1.56076868E+04-1.69517476E+01 2.51402576E+00 1.51227888E-08-2.84923874E-12-1.40640395E+04 CCl3OH T12/01C 1.CL 3.O 1.H 1.G 1.15617652E+01 3.40353310E-03-1.20404095E-06 -3.71195773E+04-2.87400802E+01 1.93683294E+00 7.00496001E-08-2.29009678E-11-3.52771007E+04 CHD2NO2 T04/98C 1D 2H 1O 2G 0.15512820E-09-0.85432759E-14 0.10670263E-01-0.39450997E-05 0.11776594E 02-0.10064453E 05 200.000 6000.000 1000. 3.01909107E-10-1.83696720E-14 1.48447979E-02 1.50136954E-07 1.47131828E+01-5.80671621E+04 200.000 6000.000 1000. 1.68416656E-10-1.01027167E-14 1.40168850E-02-1.42771614E-05 1.12991582E+01 1.15220260E+04 200.000 6000.000 1000. 2.62235213E-10-1.59210981E-14 2.08069354E-02-1.61071429E-05 1.55938698E+01-3.42653987E+04 200.000 6000.000 1000. 1.62894828E-10-9.59843489E-15 3.63021257E-02-6.23252971E-05 1.99254020E+01-1.00492368E+04 200.000 6000.000 1000. 2.29338126E-10-1.38870953E-14 2.51578997E-02-2.84529412E-05 1.48973098E+01-1.24191323E+04 200.000 6000.000 1000. 1.92737569E-10-1.14815680E-14 4.74652448E-02-8.26081967E-05 1.68237134E+01-3.31921713E+04 200.000 6000.000 1000. N 1
2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3
8.08961148E+00 9.83765066E-03-3.67240992E-06 6.08123340E-10-3.70523025E-14 -1.05585014E+04-1.58799705E+01 2.86575841E+00 9.70884039E-03 2.98575468E-05 -4.74818909E-08 1.98756686E-11-8.40693607E+03 1.46207846E+01-6.94164250E+03 CHD3 Methane-D3 T12/09C 1.D 3.H 1. 0.G 200.000 6000.000 1000. 3.80731269E+00 8.48602725E-03-3.11980060E-06 5.11290188E-10-3.09237038E-14 -1.21562844E+04 1.04385155E-01 4.46025213E+00-9.77643136E-03 5.01596486E-05 -5.56428925E-08 2.04533290E-11-1.14961158E+04 8.13771051E-01-1.02579707E+04 CHF T 7/11C 1.H 1.F 1. 0.G 200.000 6000.000 1000. 2.09415280E+00 5.34934017E-03-1.69762943E-06 2.19446141E-10-1.00205977E-14 1.72042147E+04 1.37860960E+01 4.42272584E+00-5.60196198E-03 2.21848969E-05 -2.39634368E-08 8.91306513E-12 1.66515542E+04 2.54111183E+00 1.78740539E+04 CHF+ T 8/11C 1.H 1.F 1.E -1.G 298.150 6000.000 1000. 3.60941019E+00 3.02564521E-03-1.08828709E-06 1.75769368E-10-1.05233591E-14 1.33812461E+05 5.63088458E+00 4.00235486E+00-1.94987556E-03 1.13294647E-05 -1.16015009E-08 3.93157124E-12 1.33923925E+05 4.62339694E+00 1.35109586E+05 CHFT 8/11C 1.H 1.F 1.E 1.G 298.150 6000.000 1000. 4.38311126E+00 2.46517960E-03-9.17788107E-07 1.51655356E-10-9.22430617E-15 9.29780117E+03 1.95099764E+00 3.27355365E+00 4.09184925E-03-8.24949778E-08 -2.21231914E-09 1.00234503E-12 9.70427267E+03 8.10633303E+00 1.08575250E+04 HFCO T07/11C 1.O 1.F 1.H 1.G 200.000 6000.000 1000. 4.78813214E+00 4.76650220E-03-1.74367126E-06 2.84956025E-10-1.72050907E-14 -4.79424476E+04 3.51967468E-01 3.74246307E+00-1.31011108E-03 2.46792673E-05 -3.12953787E-08 1.22624735E-11-4.72269701E+04 7.89719615E+00-4.60074015E+04 CHF2 g 6/88C 1.H 1.F 2. 0.G 200.000 6000.000 1000. 5.52321120E+00 4.21970092E-03-1.58435294E-06 2.63969157E-10-1.61337618E-14 -3.08945160E+04-2.40335469E+00 4.12220872E+00-2.33706659E-03 2.99282606E-05
-3.88422961E-08 1.55352879E-11-3.00530523E+04 7.22245467E+00-2.87329019E+04 CHF3 FLUOROFORM T 9/99C 1H 1F 3 0G 200.000 6000.000 1000. 7.24609031E+00 5.42386441E-03-2.02314394E-06 -8.63258026E+04-1.28982398E+01 2.73539203E+00 -3.21504750E-08 1.41694928E-11-8.46839564E+04 CHI2 T 8/08C 1.I 2.H 1. 0.G 7.24049345E+00 2.38505456E-03-8.40506702E-07 3.25280161E+04-7.00140783E+00 3.63066243E+00 2.06195866E-08-6.13248512E-12 3.32534797E+04 CHI3 IODOFORM g 8/99C 1.H 1.I 3. 0.G 9.68729360E+00 2.99956270E-03-1.09071270E-06 2.20877279E+04-1.38894326E+01 4.17736834E+00 2.54962645E-08-7.20982666E-12 2.32819472E+04 HCN ATcT/AH 1.C 1.N 1. 0.G 3.80231648E+00 3.14630087E-03-1.06315727E-06 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00920479E-08-3.00880408E-12 1.45903166E+04 HCN+ T 1/09H 1.C 1.N 1.E -1.G 4.13577638E+00 2.94474134E-03-1.04591791E-06 1.72797154E+05 6.44490002E-01 2.51835189E+00 1.04678261E-08-3.36352449E-12 1.73157586E+05 HNC ATcT/AH 1.N 1.C 1. 0.G 4.22248262E+00 2.59458082E-03-8.58480324E-07 2.17156730E+04-7.79706410E-02 2.30186822E+00 3.08816218E-08-1.11912204E-11 2.19306327E+04 HNC+ T 8/11H 1.C 1.N 1.E -1.G 3.93132592E+00 3.00004983E-03-1.05427517E-06 1.62143484E+05 1.82205969E+00 2.37074778E+00 1.85209822E-08-6.22628537E-12 1.62357987E+05 HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 5.30045051E+00 4.02250821E-03-1.40962280E-06 -1.61995274E+04-3.11770684E+00 2.24009031E+00 8.55535028E-09-1.79631611E-12-1.54589951E+04 HNCO+ T 8/11H 1.N 1.C 1.O 1.G 5.65469913E+00 3.77334301E-03-1.33505866E-06 1.19036524E+05-5.54349887E+00 2.40274777E+00 1.52035778E-08-4.46922098E-12 1.19783605E+05 HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 5.28767714E+00 4.01746511E-03-1.40407465E-06 -3.77409807E+03-2.64470976E+00 2.88943546E+00 5.44138776E-09-1.06857286E-12-3.15296691E+03 HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 5.91979744E+00 4.00114600E-03-1.42063343E-06 1.80385534E+04-8.26935223E+00 6.07949401E-01 3.82559486E-08-1.23226501E-11 1.90714209E+04 HCNO+ Fulminic catT 8/11H 1.C 1.N 1.O 1.G 6.14295713E+00 3.84728759E-03-1.37586608E-06 1.44395822E+05-8.65783464E+00 1.11129690E+00 3.18403190E-08-9.91911342E-12 1.45417706E+05 HONC A 5/05H 1.N 1.C 1.O 1.G 5.40214604E+00 3.88924878E-03-1.35173730E-06 2.62745253E+04-2.27016401E+00 4.32473877E+00 2.13098554E-09-6.08147518E-13 2.66128773E+04 HNCN Cyanamide T03/10C 1.H 1.N 2. 0.G 5.53846448E+00 3.89054126E-03-1.38104752E-06 3.59635337E+04-3.39587098E+00 3.06754311E+00 2.59883390E-09-1.27057612E-13 3.66623508E+04 CHN2 cyc(-CH-N=N-)T01/07C 1.H 1.N 2. 0.G 5.38923421E+00 4.20924717E-03-1.53877751E-06 3.34946402E-10-2.04067524E-14 8.72478957E-03 1.74821510E-05 1.24879863E+01-8.33830015E+04 200.000 6000.000 1000. 1.33930884E-10-7.94456720E-15 1.78147927E-02-2.70215290E-05 1.02977777E+01 3.49268929E+04 200.000 6000.000 1000. 1.77574920E-10-1.06948694E-14 2.47739875E-02-3.54747700E-05 1.29496063E+01 2.53621200E+04 200.000 6000.000 1000. 1.66185438E-10-9.79891962E-15 1.00510475E-02-1.33514567E-05 8.91631960E+00 1.56111424E+04 298.150 6000.000 1000. 1.67502791E-10-9.96950834E-15 9.71916113E-03-1.31496816E-05 8.49967219E+00 1.74243341E+05 200.000 6000.000 1000. 1.30744940E-10-7.50339813E-15 1.54157449E-02-3.13261898E-05 8.14749128E+00 2.30810956E+04 298.150 6000.000 1000. 1.71276981E-10-1.02687790E-14 1.21573841E-02-2.07847200E-05 8.74747544E+00 1.63455213E+05 200.000 6000.000 1000. 2.23855342E-10-1.32499966E-14 1.45600497E-02-1.54352330E-05 1.21663775E+01-1.42642740E+04 298.150 6000.000 1000. 2.13399649E-10-1.26889327E-14 1.62285261E-02-2.10719365E-05 1.04508480E+01 1.21063057E+05 200.000 6000.000 1000. 2.22562614E-10-1.31562375E-14 1.16487242E-02-1.08005006E-05 9.51295652E+00-1.85890558E+03 200.000 6000.000 1000. 2.27569621E-10-1.35504870E-14 2.82182431E-02-4.60451618E-05 1.69199098E+01 2.01698706E+04 298.150 6000.000 1000. 2.21483345E-10-1.32338604E-14 2.57273378E-02-3.99372122E-05 1.54371237E+01 1.46597935E+05 200.000 6000.000 1000. 2.13424929E-10-1.25801686E-14 6.65109255E-03-4.35816707E-06 3.42337782E+00 2.81633382E+04 200.000 6000.000 1000. 2.21294765E-10-1.31827325E-14 1.06789939E-02-7.96224305E-06 9.41074995E+00 3.79863165E+04 200.000 6000.000 1000. 2.51413968E-10-1.51792296E-14
4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2
6.47680989E+04-3.56248781E+00 3.41465363E+00 8.79196565E-04 2.34731979E-05 -3.32568950E-08 1.37857856E-11 6.56872640E+04 8.62068966E+00 6.68925914E+04 CH(NO2)3 T09/10C 1.H 1.N 3.O 6.G 200.000 6000.000 1000. 1.96787139E+01 9.79219740E-03-3.98953951E-06 6.90038166E-10-4.30974919E-14 -9.12955603E+03-6.53723290E+01 1.67089444E+00 6.80306524E-02-7.78811825E-05 4.43795318E-08-1.00715836E-11-4.52709254E+03 2.56726048E+01-1.61029333E+03 CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 1000. 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 CHO+ ATcT/AH 1.C 1.O 1.E -1.G 298.150 6000.000 1000. 3.60741725E+00 3.39655575E-03-1.20330954E-06 1.92326752E-10-1.14294843E-14 9.89901570E+04 2.55193114E+00 2.09628893E+00 9.63027792E-03-1.21901677E-05 9.41014765E-09-2.96498603E-12 9.93329664E+04 9.91592486E+00 1.00295507E+05 HCO- Formyl anion T 5/09H 1.C 1.O 1.E 1.G 298.150 6000.000 1000. 4.56795536E+00 2.41316049E-03-9.27187790E-07 1.56351692E-10-9.64233610E-15 -9.92061208E+02-5.28638356E-01 3.83642528E+00-1.95138411E-03 1.64322414E-05 -1.90587266E-08 6.94208137E-12-4.51310417E+02 4.87651754E+00 7.16578608E+02 COH IU5/03C 1.H 1.O 1. 0.G 200.000 6000.000 1000. 4.23892214E+00 1.96576170E-03-3.82075171E-07 4.80137647E-11-3.11176347E-15 2.47261645E+04 1.99698242E+00 4.36380907E+00-5.35204137E-03 2.31954508E-05 -2.66109040E-08 1.02711962E-11 2.50108717E+04 2.98106307E+00 2.62312512E+04 COOH ATcT/AC 1.O 2.H 1. 0.G 200.000 6000.000 1000. 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 HOCO+ radical c T10/11H 1.C 1.O 2.E -1.G 298.150 6000.000 1000. 5.13247698E+00 4.15983458E-03-1.45507370E-06 2.30691846E-10-1.36358199E-14 7.07963276E+04-1.91634929E+00 2.22231714E+00 1.51445649E-02-1.83929502E-05 1.26278557E-08-3.54749364E-12 7.14675617E+04 1.24216071E+01 7.26640536E+04 HCOO Formyloxy T 7/11C 1.H 1.O 2. 0.G 200.000 6000.000 1000. 4.14879557E+00 5.58144141E-03-1.99182194E-06 3.15300327E-10-1.85171887E-14 -1.66896104E+04 5.08764733E+00 4.76686225E+00-4.65307002E-03 2.66314064E-05 -2.95373687E-08 1.08273683E-11-1.64375073E+04 3.98050950E+00-1.50410547E+04 CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 -5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 -2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00-5.67742417E+04 HC(OO) cyclo rad T 9/11H 1.C 1.O 2. 0.G 200.000 6000.000 1000. 5.25882706E+00 4.36477293E-03-1.60399360E-06 2.62960973E-10-1.59131574E-14 2.34793706E+04-2.49085973E+00 3.77830394E+00-2.21086037E-03 3.02755968E-05 -3.92650456E-08 1.56886594E-11 2.43622674E+04 7.62192880E+00 2.55877977E+04 HCS Radical T03/10C 1.H 1.S 1. 0.G 200.000 6000.000 1000. 4.24664932E+00 2.35823084E-03-8.25468697E-07 1.30882236E-10-7.73500263E-15 3.24994581E+04 3.27483332E+00 3.79164958E+00-4.94798913E-04 1.27553978E-05 -1.73549729E-08 7.20528315E-12 3.27828773E+04 6.50582055E+00 3.39731635E+04 CH2 SINGLET IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 CH2 TRIPLET IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70502772E+04 CH2 EQUILIBRIUM IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000. 3.11049513E+00 3.73779517E-03-1.37371977E-06 2.23054839E-10-1.33567178E-14 4.59715953E+04 4.62796405E+00 3.84261832E+00-7.36676871E-06 6.16970693E-06 -6.96689962E-09 2.64620979E-12 4.58631528E+04 1.27584470E+00 4.70502772E+04 CH2+ cation T06/09C 1.H 2.E -1. 0.G 298.150 6000.000 1000. 3.13582796E+00 3.01497967E-03-9.81603392E-07 1.47279277E-10-8.34384972E-15
3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2
1.67369024E+05 4.49066741E+00 3.23156672E+00 4.99864412E-03-7.43125499E-06 6.75315900E-09-2.24397519E-12 1.67226993E+05 3.42743675E+00 1.68359290E+05 CH2- anion T06/09C 1.H 2.E 1. 0.G 298.150 6000.000 1000. 2.88847744E+00 3.70455629E-03-1.33931284E-06 2.16933670E-10-1.30100424E-14 3.77269574E+04 6.04222834E+00 4.44327921E+00-4.10771310E-03 1.18189685E-05 -9.07361968E-09 2.37672959E-12 3.75368870E+04-9.65416881E-01 3.87666862E+04 CH2ClBr T12/08C 1.H 2.CL 1.BR 1.G 200.000 6000.000 1000. 6.45766631E+00 5.81973597E-03-2.09076716E-06 3.37548946E-10-2.02083169E-14 -7.75335522E+03-4.65061231E+00 3.06179014E+00 1.04875513E-02 6.19810183E-06 -1.78894783E-08 8.64601075E-12-6.63083008E+03 1.39041403E+01-5.22832975E+03 CH2BrF T 6/11C 1.H 2.F 1.BR 1.G 200.000 6000.000 1000. 5.95777707E+00 6.32499431E-03-2.28672921E-06 3.70769207E-10-2.22636839E-14 -2.79869028E+04-3.41283857E+00 3.57972287E+00 3.57449131E-03 2.30359537E-05 -3.39966418E-08 1.41510216E-11-2.69172958E+04 1.10158218E+01-2.55481081E+04 CH2BrI T 8/08C 1.H 2.BR 1.I 1.G 200.000 6000.000 1000. 6.91535274E+00 5.38191682E-03-1.92599826E-06 3.10115721E-10-1.85305961E-14 4.22573134E+03-4.63920763E+00 2.95308378E+00 1.49985954E-02-6.07332891E-06 -5.35165613E-09 4.13616225E-12 5.34660894E+03 1.60367475E+01 6.83143084E+03 CH2Br2 T 6/11C 1.H 2.BR 2. 0.G 200.000 6000.000 1000. 6.73007714E+00 5.54767619E-03-1.98600141E-06 3.19869628E-10-1.91178669E-14 -2.20551217E+03-5.41565857E+00 3.02310767E+00 1.25120467E-02 1.10912051E-06 -1.30810290E-08 7.02925787E-12-1.07188573E+03 1.43841202E+01 3.72842176E+02 CH2CL g12/99C 1.H 2.CL 1. 0.G 200.000 6000.000 1000. 4.58143318E+00 4.70002394E-03-1.65867811E-06 2.64426164E-10-1.56861143E-14 1.26224801E+04 1.40525938E+00 3.52075492E+00 4.99532931E-03 4.40178197E-06 -9.08417002E-09 4.03782288E-12 1.30417996E+04 7.50945133E+00 1.43363830E+04 CH2CLF GC-31 T12/08C 1.H 2.F 1.CL 1.G 200.000 6000.000 1000. 5.72901958E+00 6.55434234E-03-2.37533364E-06 3.85757886E-10-2.31898849E-14 -3.39820173E+04-3.65473412E+00 3.61772664E+00 1.12919221E-03 2.99707793E-05 -4.12417501E-08 1.67946483E-11-3.28968776E+04 9.85303098E+00-3.15768458E+04 CH2CL2 tpis91C 1.H 2.CL 2. 0.G 200.000 6000.000 1000. 6.29318149E+00 5.98773270E-03-2.15635738E-06 3.48717095E-10-2.09014331E-14 -1.39806830E+04-5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 -2.46845519E-08 1.11752358E-11-1.28332020E+04 1.20563837E+01-1.14733400E+04 CH2DNO2 T04/98C 1H 2D 1O 2G 200.000 6000.000 1000. N 1 7.42983565E+00 1.02242244E-02-3.76339564E-06 6.17531100E-10-3.73902847E-14 -9.68557204E+03-1.23529524E+01 3.23582229E+00 6.54117396E-03 3.47848512E-05 -5.08832580E-08 2.07922157E-11-7.79017302E+03 1.29867207E+01-6.31809439E+03 CH2D2 Methane-D2 T12/09C 1.D 2.H 2. 0.G 200.000 6000.000 1000. 3.16426364E+00 8.87534559E-03-3.21571681E-06 5.21928003E-10-3.13556049E-14 -1.14775557E+04 3.75555603E+00 4.79300813E+00-1.20475436E-02 5.23305287E-05 -5.59331976E-08 2.01716692E-11-1.10870943E+04-5.78026859E-01-9.83220899E+03 CH2F T 8/09C 1.H 2.F 1. 0.G 200.000 6000.000 1000. 4.11283513E+00 5.00104452E-03-1.74095833E-06 2.75007611E-10-1.62099637E-14 -5.46297728E+03 2.38852694E+00 3.78123930E+00-4.49840351E-04 1.88358140E-05 -2.40702692E-08 9.53477519E-12-5.08874096E+03 5.56895443E+00-3.85801124E+03 CH2F2 FC-32 T 9/99C 1H 2F 2 0G 200.000 6000.000 1000. 5.06948195E+00 7.23193135E-03-2.64021025E-06 4.30854708E-10-2.59873096E-14 -5.67270077E+04-2.34590394E+00 4.25023157E+00-6.84861262E-03 4.85583334E-05 -5.83442752E-08 2.24503933E-11-5.57351602E+04 5.76716418E+00-5.44480432E+04 CH2N H2C=N* T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 3.80315578E+00 5.47197362E-03-1.95314875E-06 3.13362403E-10-1.86249384E-14 2.73218194E+04 3.31759436E+00 3.97799555E+00-3.43275801E-03 2.59134260E-05 -3.04692171E-08 1.16272717E-11 2.76769527E+04 4.43067396E+00 2.88846366E+04 CH2N H*C=NH Tra T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 3.42988367E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 -3.57482411E-08 1.40303911E-11 3.47237453E+04 5.06388721E+00 3.59296699E+04
3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4
CH2N H*C=NH ci T10/09C 1.H 2.N 1. 0.G 200.000 6000.000 1000. 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 3.67706425E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 -3.11573911E-08 1.25791822E-11 3.72527355E+04 6.21247271E+00 3.84457533E+04 H2NC=O H2N-C*=O T09/09C 1.H 2.N 1.O 1.G 200.000 6000.000 1000. 5.69169331E+00 6.08717989E-03-2.09433522E-06 3.28448737E-10-1.92703890E-14 -3.81028606E+03-3.22710215E+00 3.53640094E+00 9.73407134E-03-3.87292847E-07 -5.90128176E-09 3.01181866E-12-3.09623872E+03 8.47952204E+00-1.62287375E+03 CH2NO H2C=N-O* T06/08C 1.H 2.N 1.O 1.G 200.000 6000.000 1000. 5.41478025E+00 6.68230119E-03-2.38625695E-06 3.83764001E-10-2.29149657E-14 1.63459530E+04-3.03719498E+00 3.00389272E+00 6.88209471E-03 1.26563213E-05 -2.17579528E-08 9.28731765E-12 1.73161337E+04 1.09485576E+01 1.85908365E+04 H2CNO H2C*N=O T 9/96H 2C 1N 1O 1G 200.000 6000.000 1000. 0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 *CH2NO2 RADICAL T08/07C 1.H 2.N 1.O 2.G 200.000 6000.000 1000. 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 *CH2ONO2 RADICAL T05/98C 1H 2O 3N 1G 200.000 6000.000 1000. 1.03913885E+01 7.66103917E-03-3.02728077E-06 5.16124915E-10-3.19767406E-14 7.78486241E+03-2.54151556E+01 2.98654023E+00 2.47990510E-02-1.17175684E-05 -5.36820166E-09 4.80947389E-12 1.00202588E+04 1.36939353E+01 1.19010741E+04 CH2N2 H2N-CN T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 5.34124145E+00 6.32802737E-03-2.16284916E-06 3.37451271E-10-1.97200875E-14 1.41454993E+04-3.51782382E+00 2.52225919E+00 1.63678174E-02-1.69372544E-05 1.08500416E-08-2.97871291E-12 1.48330393E+04 1.05379798E+01 1.61829448E+04 CH2N2 Carbodiimi T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 5.94595507E+00 5.80760348E-03-1.98052324E-06 3.08559845E-10-1.80145882E-14 1.53455062E+04-7.36412676E+00 1.75129693E+00 1.85798568E-02-1.40651038E-05 2.15778951E-09 1.63974112E-12 1.63883727E+04 1.38507333E+01 1.76171123E+04 CH2N2 H2C=N=N T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 5.48509574E+00 6.47548090E-03-2.27700420E-06 3.62251938E-10-2.14627058E-14 3.01582071E+04-4.44806421E+00 2.70017481E+00 1.53945741E-02-1.42688481E-05 8.44885976E-09-2.25039897E-12 3.09049980E+04 9.72801485E+00 3.22838652E+04 H2CN2 cy(-CH2N=N-)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 4.94940376E+00 7.16065133E-03-2.57368274E-06 4.15744420E-10-2.49024289E-14 3.57035482E+04-2.67320066E+00 4.01289485E+00-7.29541097E-03 5.24659402E-05 -6.47584660E-08 2.55022563E-11 3.67096681E+04 6.07517169E+00 3.79294530E+04 CH2N2 cy(-CH=N-NH)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 1000. 5.40396178E+00 6.65046537E-03-2.36583723E-06 3.79549499E-10-2.26261233E-14 4.55934055E+04-3.95349763E+00 3.17248184E+00 2.53366513E-03 2.71935843E-05 -3.91007449E-08 1.62465269E-11 4.66463880E+04 9.89091905E+00 4.78755304E+04 CH2N2O H2C=N-N=O T05/08C 1.H 2.N 2.O 1.G 200.000 6000.000 1000. 7.26219058E+00 7.87392036E-03-2.85369387E-06 4.63521351E-10-2.78697611E-14 2.46514960E+04-1.15595875E+01 3.48959387E+00 1.25272213E-02 5.44139206E-06 -1.61063900E-08 7.36625142E-12 2.59960672E+04 9.37451693E+00 2.76130081E+04 CH2N2O2 H2C=NNO2 T05/08C 1.H 2.N 2.O 2.G 200.000 6000.000 1000. 8.91359474E+00 8.71158949E-03-3.16850397E-06 5.13059320E-10-3.07670231E-14 1.19226842E+04-1.93936974E+01 2.31411616E+00 2.47487933E-02-1.36860129E-05 -1.21679010E-09 2.77886609E-12 1.38799329E+04 1.52896444E+01 1.55478853E+04 CH2(NO2)2 T08/07C 1.H 2.N 2.O 4.G 200.000 6000.000 1000. 1.16649514E+01 1.15955846E-02-4.46186052E-06 7.49036190E-10-4.59541689E-14 -1.13025402E+04-2.91989201E+01 3.04650231E+00 2.19715390E-02 1.65597242E-05 -4.04246119E-08 1.83486038E-11-8.26476282E+03 1.85743799E+01-6.30480161E+03 HCHO Formaldehy T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 1000. 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14
1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2
-1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 CH2O+ Fornald catiT 1/11H 2.C 1.O 1.E -1.G 298.150 6000.000 1000. 4.02961705E+00 5.47599601E-03-2.00459424E-06 3.27569731E-10-1.97713409E-14 1.12390906E+05 2.08261431E+00 2.99007806E+00 4.05956771E-03 7.18536476E-06 -1.01673710E-08 3.74117765E-12 1.12946885E+05 8.64302033E+00 1.14063968E+05 CH2O CH**-OH T 9/09C 1.H 2.O 1. 0.G 200.000 6000.000 1000. 3.65237205E+00 5.55807060E-03-1.97617181E-06 3.16823378E-10-1.88747598E-14 1.35536156E+04 4.22140840E+00 4.65733258E+00-9.53742306E-03 4.04679152E-05 -4.45317569E-08 1.64761516E-11 1.38615127E+04 1.97860732E+00 1.51034947E+04 CH2O+ CH**-OH T 9/11C 1.H 2.O 1.E -1.G 298.150 6000.000 1000. 3.82909783E+00 5.24488587E-03-1.82687120E-06 2.88720175E-10-1.70250105E-14 1.15708733E+05 3.91707661E+00 2.84892974E+00 4.72869229E-03 5.63743092E-06 -9.60903125E-09 3.91278596E-12 1.16147373E+05 9.78867815E+00 1.17239621E+05 CH2O- CH**-OH T 9/11C 1.H 2.O 1.E 1.G 298.150 6000.000 1000. 4.93453397E+00 4.24074712E-03-1.46427986E-06 2.30211317E-10-1.35306377E-14 1.49148011E+04-1.24307584E+00 2.27117669E+00 1.30583063E-02-1.29358905E-05 7.14577733E-09-1.61168792E-12 1.55839889E+04 1.21673412E+01 1.67406137E+04 HCOOH FORMIC ACID L 8/88H 2C 1O 2 0G 200.000 6000.000 1000. 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 CH2O2- CH2OOT09/11C 1.H 2.O 2.E 1.G 298.150 6000.000 1000. 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784235E-14 2.98725709E+03-3.01670531E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 -2.64885198E-08 1.00444135E-11 4.27953538E+03 1.33288373E+01 5.41583328E+03 CH2O2 cycCH2(OO) T09/11C 1.H 2.O 2. 0.G 200.000 6000.000 1000. 5.15080120E+00 7.05003050E-03-2.54982270E-06 4.13598805E-10-2.48447496E-14 -2.11698809E+03-3.49763650E+00 4.05559306E+00-7.77777371E-03 5.48168410E-05 -6.77567847E-08 2.67018874E-11-1.03284963E+03 6.25404383E+00 1.93637388E+02 CH2O2+ CH2(OO)+ T10/11C 1.H 2.O 2.E -1.G 298.150 6000.000 1000. 5.31078967E+00 6.81457324E-03-2.44414471E-06 3.94316061E-10-2.35995201E-14 1.23961580E+05-3.56343183E+00 1.72344219E+00 1.04777233E-02 8.10877642E-06 -1.82554957E-08 7.99748847E-12 1.25257948E+05 1.64888079E+01 1.26276834E+05 CH2O2- CH2(OO)- T10/11C 1.H 2.O 2.E 1.G 298.150 6000.000 1000. 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784236E-14 -2.45729960E+04-3.70985247E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 -2.64885197E-08 1.00444135E-11-2.32807177E+04 1.26356901E+01-2.21444198E+04 CH2=S T11/08C 1.H 2.S 1. 0.G 200.000 6000.000 1000. 4.19801901E+00 5.14114256E-03-1.90400104E-06 3.33562196E-10-2.14380834E-14 1.21202116E+04 1.89538934E+00 3.98890625E+00-4.48093468E-03 3.23152583E-05 -3.98564197E-08 1.57804745E-11 1.26210562E+04 5.29851918E+00 1.38253747E+04 CH3 IU0702C 1.H 3. 0. 0.G 200.000 6000.000 1000. 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 CH3+ A12/04C 1.H 3.E -1. 0.G 200.000 6000.000 1000. 2.41723886E+00 6.40287629E-03-2.21301978E-06 3.46738910E-10-2.02364572E-14 1.31474291E+05 6.78764161E+00 4.73043702E+00-8.66259820E-03 3.12269215E-05 -3.13568798E-08 1.09957173E-11 1.31269897E+05-3.03197684E+00 1.32514363E+05 CH3- anion T08/11C 1.H 3.E 1. 0.G 298.150 6000.000 1000. 2.47040861E+00 6.73072853E-03-2.42167068E-06 3.91043063E-10-2.34034588E-14 1.54948150E+04 7.08858593E+00 4.35455260E+00-5.41267010E-03 2.17108901E-05 -1.94567085E-08 5.95104197E-12 1.54052322E+04-7.27195578E-01 1.66191393E+04 CH3Br T09/04C 1.BR 1.H 3. 0.G 200.000 6000.000 1000. 4.14293955E+00 7.61096796E-03-2.67015354E-06 4.24035809E-10-2.50883825E-14 -6.20545949E+03 3.21432559E+00 3.61367184E+00-8.86540422E-04 2.94669395E-05 -3.76504049E-08 1.49390354E-11-5.61401651E+03 8.24978857E+00-4.38301716E+03 CH3Br+ cation T 7/11C 1.H 3.BR 1.E -1.G 298.150 6000.000 1000.
3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1
4.91772791E+00 6.90661135E-03-2.41281453E-06 3.81969763E-10-2.25466016E-14 1.16803444E+05-2.95628650E-01 2.40231443E+00 1.44781492E-02-1.11524051E-05 4.83293173E-09-7.90042393E-13 1.17487044E+05 1.25867095E+01 1.18757449E+05 CH3CL tpis91C 1.H 3.CL 1. 0.G 200.000 6000.000 1000. 3.97883949E+00 7.91729094E-03-2.81713927E-06 4.51715634E-10-2.69086155E-14 -1.16761879E+04 2.58272676E+00 3.96611858E+00-5.05692958E-03 4.02006413E-05 -
